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 08:56:21 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 19 2.78 18 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 2 2.77 8 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 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.78 20 2.78 6 0.916 0.166 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.78 29 2.78 24 2.78 7 0.666 0.416 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.78 29 2.78 18 2.78 8 0.166 0.166 0.000- 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 11 2.77 6 2.77 12 2.77 4 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 2.78 11 0.666 0.916 1.000- 10 2.77 9 2.77 15 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- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.78 27 2.78 15 0.416 0.166 1.000- 8 2.77 11 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 18 2.77 36 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 2.77 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 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 17 2.77 21 2.77 18 2.77 25 2.77 26 2.77 23 2.77 41 2.77 1 2.78 3 2.78 2 2.78 20 1.000 0.500 0.078- 36 2.77 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.78 16 2.78 5 2.78 10 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.77 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 24 2.77 39 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 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 2.78 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 29 2.77 31 2.77 26 2.77 27 2.77 7 2.78 14 2.78 3 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 16 2.78 33 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 21 2.77 32 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 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 13 2.78 33 2.78 32 1.000 1.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 30 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 43 2.78 31 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 43 2.77 20 2.78 27 2.78 40 2.78 47 2.78 53 2.79 28 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 46 2.78 22 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 2.77 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 0.583 0.083 0.156- 30 2.76 42 2.77 31 2.77 21 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 0.583 0.832 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 2.77 43 2.77 25 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 48 2.76 25 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 46 2.76 29 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 44 2.76 32 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 44 2.77 30 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 49 2.80 51 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 59 2.77 54 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 0.318- 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 0.167 0.429 0.315- 68 0.98 67 1.00 71 0.538 0.462 0.404- 72 0.287 0.592 0.428- 73 0.407 0.468 0.410- 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) 0.666142110 0.666375030 0.999922390 0.416193930 0.916324710 0.999900810 0.416191110 0.666386140 0.999913740 0.166157840 0.916388960 0.999863670 0.916183480 0.416338500 0.999985460 0.916155380 0.166374350 0.999909010 0.666207200 0.416330650 0.999888490 0.166173710 0.166386960 0.000000540 0.916115180 0.916412230 0.999864820 0.916133000 0.666365980 0.999936180 0.666172180 0.916345960 0.999885940 0.166143060 0.666386470 0.999904340 0.666232990 0.166306940 0.999900240 0.416200090 0.416316470 0.999901950 0.416183950 0.166315980 0.999971920 0.166156720 0.416322990 0.999979340 0.749554730 0.749593170 0.078131050 0.749586110 0.499665100 0.078138710 0.499576140 0.749629500 0.078164730 0.999689390 0.499570020 0.078278340 0.499525650 0.999621630 0.078138860 0.249498520 0.249791830 0.078320310 0.249598560 0.999693570 0.078115580 0.999750050 0.249813070 0.078259540 0.499574150 0.499638090 0.078068560 0.249550780 0.749693280 0.078066180 0.249509310 0.499603270 0.078156170 0.999576230 0.749541170 0.078090580 0.749628070 0.249638100 0.078126000 0.749518010 0.999708250 0.078117770 0.499379930 0.249702990 0.078138650 0.999511760 0.999798100 0.078073980 0.332078760 0.332840610 0.156317050 0.083595710 0.581923080 0.156436480 0.083998860 0.333247600 0.156955530 0.833095190 0.582572290 0.155911400 0.583490650 0.082682040 0.155689820 0.583495700 0.832497620 0.155808800 0.333395120 0.082106940 0.155864750 0.833463340 0.832712890 0.155593320 0.583444780 0.582184880 0.155891810 0.584015990 0.331848610 0.155402610 0.333299610 0.583059970 0.155554950 0.833788020 0.332230120 0.155680270 0.333104670 0.832603200 0.155796190 0.083024090 0.082856200 0.155679940 0.082689370 0.833121870 0.155445720 0.833364870 0.082547130 0.155985530 0.418948840 0.415011600 0.233396830 0.418842040 0.162934280 0.234776570 0.166602320 0.414866110 0.237204820 0.667570200 0.164820680 0.235374800 0.166922220 0.667547830 0.234430590 0.916916670 0.915512650 0.235127440 0.915045460 0.667042950 0.234868800 0.667251630 0.915103520 0.235075850 0.167314570 0.163091200 0.234970890 0.914940010 0.415467230 0.235062040 0.916982510 0.165127110 0.235181950 0.667505270 0.415144110 0.235156220 0.417411260 0.914578280 0.235132530 0.417401850 0.665596720 0.235388260 0.167097310 0.915202200 0.235012680 0.666622770 0.665421930 0.235211630 0.482617300 0.355053030 0.328266570 0.401279070 0.512771980 0.317564320 0.251858930 0.435631610 0.322801200 0.086757210 0.520956080 0.320413870 0.396223000 0.440950400 0.335709880 0.167455330 0.429166310 0.314569430 0.538229880 0.461841120 0.404009060 0.286560470 0.592479640 0.427732660 0.406694020 0.467586330 0.410214450 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) 0.66614211 0.66637503 0.99992239 0.41619393 0.91632471 0.99990081 0.41619111 0.66638614 0.99991374 0.16615784 0.91638896 0.99986367 0.91618348 0.41633850 0.99998546 0.91615538 0.16637435 0.99990901 0.66620720 0.41633065 0.99988849 0.16617371 0.16638696 0.00000054 0.91611518 0.91641223 0.99986482 0.91613300 0.66636598 0.99993618 0.66617218 0.91634596 0.99988594 0.16614306 0.66638647 0.99990434 0.66623299 0.16630694 0.99990024 0.41620009 0.41631647 0.99990195 0.41618395 0.16631598 0.99997192 0.16615672 0.41632299 0.99997934 0.74955473 0.74959317 0.07813105 0.74958611 0.49966510 0.07813871 0.49957614 0.74962950 0.07816473 0.99968939 0.49957002 0.07827834 0.49952565 0.99962163 0.07813886 0.24949852 0.24979183 0.07832031 0.24959856 0.99969357 0.07811558 0.99975005 0.24981307 0.07825954 0.49957415 0.49963809 0.07806856 0.24955078 0.74969328 0.07806618 0.24950931 0.49960327 0.07815617 0.99957623 0.74954117 0.07809058 0.74962807 0.24963810 0.07812600 0.74951801 0.99970825 0.07811777 0.49937993 0.24970299 0.07813865 0.99951176 0.99979810 0.07807398 0.33207876 0.33284061 0.15631705 0.08359571 0.58192308 0.15643648 0.08399886 0.33324760 0.15695553 0.83309519 0.58257229 0.15591140 0.58349065 0.08268204 0.15568982 0.58349570 0.83249762 0.15580880 0.33339512 0.08210694 0.15586475 0.83346334 0.83271289 0.15559332 0.58344478 0.58218488 0.15589181 0.58401599 0.33184861 0.15540261 0.33329961 0.58305997 0.15555495 0.83378802 0.33223012 0.15568027 0.33310467 0.83260320 0.15579619 0.08302409 0.08285620 0.15567994 0.08268937 0.83312187 0.15544572 0.83336487 0.08254713 0.15598553 0.41894884 0.41501160 0.23339683 0.41884204 0.16293428 0.23477657 0.16660232 0.41486611 0.23720482 0.66757020 0.16482068 0.23537480 0.16692222 0.66754783 0.23443059 0.91691667 0.91551265 0.23512744 0.91504546 0.66704295 0.23486880 0.66725163 0.91510352 0.23507585 0.16731457 0.16309120 0.23497089 0.91494001 0.41546723 0.23506204 0.91698251 0.16512711 0.23518195 0.66750527 0.41514411 0.23515622 0.41741126 0.91457828 0.23513253 0.41740185 0.66559672 0.23538826 0.16709731 0.91520220 0.23501268 0.66662277 0.66542193 0.23521163 0.48261730 0.35505303 0.32826657 0.40127907 0.51277198 0.31756432 0.25185893 0.43563161 0.32280120 0.08675721 0.52095608 0.32041387 0.39622300 0.44095040 0.33570988 0.16745533 0.42916631 0.31456943 0.53822988 0.46184112 0.40400906 0.28656047 0.59247964 0.42773266 0.40669402 0.46758633 0.41021445 position of ions in cartesian coordinates (Angst): 11.07946755 6.39822451 29.05015536 9.69390063 8.79812562 29.04952841 8.30834741 6.39833119 29.04990406 6.92213168 8.79874251 29.04844940 12.46558621 3.99748952 29.05198770 11.07961091 1.59744948 29.04976664 9.69408069 3.99741414 29.04917049 2.76470908 1.59757055 0.00001569 15.23696266 8.79896594 29.04848282 13.85104136 6.39813762 29.05055600 12.46550227 8.79832965 29.04909640 5.53609153 6.39833435 29.04963097 8.30837270 1.59680224 29.04951185 6.92219827 3.99727799 29.04956153 5.53615412 1.59688904 29.05159433 4.15002859 3.99734060 29.05180990 12.46557051 7.19724656 2.26989531 11.08045467 4.79755295 2.27011785 9.69428429 7.19759539 2.27087379 13.85279764 4.79664004 2.27417444 11.07954337 9.59790408 2.27012221 4.15087363 2.39838550 2.27539377 8.30902553 9.59859481 2.26944587 12.46895502 2.39858944 2.27362825 8.30844736 4.79729361 2.26807982 6.92263170 7.19820777 2.26801068 5.53581048 4.79695929 2.27062510 15.23724561 7.19674728 2.26871956 9.69490772 2.39690946 2.26974859 13.85166383 9.59873576 2.26950949 6.92079134 2.39753250 2.27011611 16.62381760 9.59959846 2.26823729 5.52680925 3.19578144 4.54138705 4.15267874 5.58735599 4.54485677 2.77862835 3.19968916 4.55993643 12.46590334 5.59358940 4.52960194 6.92744620 0.79387467 4.52316450 11.08406733 7.99325671 4.52662116 4.15147405 0.78835282 4.52824664 13.85662688 7.99532363 4.52036094 9.69590664 5.58986967 4.52903280 8.31451301 3.18625671 4.51482036 6.92742319 5.59827188 4.51924620 11.08582539 3.18991979 4.52288705 8.30859231 7.99427044 4.52625481 1.37978898 0.79554687 4.52287746 5.53513816 7.99925047 4.51607281 9.69702881 0.79257932 4.53175559 6.94543990 3.98474924 6.78074043 5.54687781 1.56441952 6.82082520 4.14689277 3.98335231 6.89137171 8.31495920 1.58253186 6.83820522 5.55116794 6.40948520 6.81077365 15.24086193 8.79032859 6.83101882 13.84273666 6.40463757 6.82350470 12.47058262 8.78640032 6.82952000 2.75908780 1.56592619 6.82647066 12.44697014 3.98912399 6.82911879 11.08186720 1.58547406 6.83260246 9.70189473 3.98602154 6.83185495 9.69771579 8.78135720 6.83116669 8.31739465 6.39075154 6.83859627 6.92596875 8.78734779 6.82768476 11.07951311 6.38907329 6.83346474 7.31894842 3.40905481 9.53693502 7.29146670 4.92339914 9.22600886 5.20723678 4.18273303 9.37815285 3.84976246 5.00197908 9.30879516 6.83727123 4.23380159 9.75318112 4.23562245 4.12065621 9.13900009 8.52749396 4.43438461 11.73743690 6.46144849 5.68871519 12.42666466 7.10101732 4.48954745 11.91771844 -------------------------------------------------------------------------------------------------------- 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) : 0.4221520E+04 (-0.2538641E+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] -14403.415240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010575 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64161281 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400502.18399378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24097069 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00249329 eigenvalues EBANDS = 2458.20040067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.52006858 eV energy without entropy = 4221.52256187 energy(sigma->0) = 4221.52089968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4327129E+04 (-0.3927930E+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] -14403.415240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010575 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64161281 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400502.18399378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24097069 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00314560 eigenvalues EBANDS = -1868.93408869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.60878189 eV energy without entropy = -105.61192749 energy(sigma->0) = -105.60983042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3208300E+03 (-0.3004473E+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] -14403.415240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010575 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64161281 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400502.18399378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24097069 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01113974 eigenvalues EBANDS = -2189.77211667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.43881573 eV energy without entropy = -426.44995547 energy(sigma->0) = -426.44252898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.8456451E+01 (-0.8297473E+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] -14403.415240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010575 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64161281 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400502.18399378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24097069 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01471632 eigenvalues EBANDS = -2198.23214407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89526655 eV energy without entropy = -434.90998286 energy(sigma->0) = -434.90017199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2905063E+00 (-0.2897778E+00) number of electron 674.0000011 magnetization 69.8808361 augmentation part 188.3882133 magnetization 53.6382581 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem Tr[quadrupol] -14403.415240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10101E+02 rms(broyden)= 0.10100E+02 rms(prec ) = 0.10173E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64161281 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400502.18399378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24097069 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01483967 eigenvalues EBANDS = -2198.52277371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.18577284 eV energy without entropy = -435.20061251 energy(sigma->0) = -435.19071939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4611079E+02 (-0.1075097E+02) number of electron 674.0000012 magnetization 67.0697224 augmentation part 199.4755731 magnetization 51.3068343 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.885605 electrons x Angstroem Tr[quadrupol] -14390.473008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022945 eV added-field ion interaction 37.102195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72977E+01 rms(broyden)= 0.72971E+01 rms(prec ) = 0.78467E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9013 0.9013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.73143787 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399654.78655992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.41534111 PAW double counting = 52188.56617919 -50480.71798308 entropy T*S EENTRO = 0.00724423 eigenvalues EBANDS = -2952.06228707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.07497990 eV energy without entropy = -389.08222413 energy(sigma->0) = -389.07739464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11484 total energy-change (2. order) :-0.4520629E+03 (-0.4844205E+02) number of electron 674.0000011 magnetization 65.5136164 augmentation part 180.7288691 magnetization 44.8189538 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -6.842272 electrons x Angstroem Tr[quadrupol] -14390.216401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.369632 eV added-field ion interaction -470.388142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15420E+02 rms(broyden)= 0.15420E+02 rms(prec ) = 0.20782E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6043 1.0642 0.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 881.89441353 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400500.55706045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.89017231 PAW double counting = 56127.45712091 -54452.67067246 entropy T*S EENTRO = 0.00996524 eigenvalues EBANDS = -2009.93343634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.13784948 eV energy without entropy = -841.14781472 energy(sigma->0) = -841.14117123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9998 total energy-change (2. order) : 0.3424773E+03 (-0.1204639E+02) number of electron 674.0000012 magnetization 62.6998851 augmentation part 195.5944643 magnetization 50.4131158 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 2.315695 electrons x Angstroem Tr[quadrupol] -14404.927024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.156879 eV added-field ion interaction 117.742973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92406E+01 rms(broyden)= 0.92402E+01 rms(prec ) = 0.10375E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6287 1.3999 0.3284 0.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1471.23828135 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400213.59610719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.58033159 PAW double counting = 58138.09109209 -56488.45100631 entropy T*S EENTRO = -0.01058351 eigenvalues EBANDS = -2518.28416810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.66051230 eV energy without entropy = -498.64992879 energy(sigma->0) = -498.65698447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.8074734E+02 (-0.6720006E+01) number of electron 674.0000012 magnetization 60.2038045 augmentation part 200.4201341 magnetization 48.9525777 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.262044 electrons x Angstroem Tr[quadrupol] -14380.171351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002009 eV added-field ion interaction -14.887480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57929E+01 rms(broyden)= 0.57928E+01 rms(prec ) = 0.76804E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7061 1.6663 0.6629 0.3747 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.76269870 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399580.65723667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10059677 PAW double counting = 60893.33036191 -59273.43923618 entropy T*S EENTRO = -0.01913514 eigenvalues EBANDS = -2912.76286989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91317273 eV energy without entropy = -417.89403759 energy(sigma->0) = -417.90679435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10389 total energy-change (2. order) : 0.1812170E+02 (-0.4372859E+01) number of electron 674.0000012 magnetization 58.4127675 augmentation part 199.5124330 magnetization 44.1624719 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.823735 electrons x Angstroem Tr[quadrupol] -14411.026851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.233266 eV added-field ion interaction -126.724642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46486E+01 rms(broyden)= 0.46482E+01 rms(prec ) = 0.67148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6891 1.8040 0.5866 0.5866 0.3436 0.1245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1226.69428018 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400324.39149631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73133169 PAW double counting = 61317.00303217 -59689.10145920 entropy T*S EENTRO = -0.00373993 eigenvalues EBANDS = -2047.49507068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.79147430 eV energy without entropy = -399.78773437 energy(sigma->0) = -399.79022765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) : 0.1557517E+02 (-0.2424585E+01) number of electron 674.0000012 magnetization 56.8062684 augmentation part 199.3167270 magnetization 40.0414691 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.352452 electrons x Angstroem Tr[quadrupol] -14426.675741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.053511 eV added-field ion interaction -48.590233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43075E+01 rms(broyden)= 0.43073E+01 rms(prec ) = 0.52872E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6601 2.0816 0.6636 0.4332 0.4332 0.1257 0.2230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.00844343 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400580.90654740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.58804274 PAW double counting = 61849.78020728 -60223.56559423 entropy T*S EENTRO = -0.01836015 eigenvalues EBANDS = -1854.87414484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.21630539 eV energy without entropy = -384.19794524 energy(sigma->0) = -384.21018534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9988 total energy-change (2. order) : 0.1165465E+02 (-0.7477991E+00) number of electron 674.0000012 magnetization 55.7301038 augmentation part 200.4105760 magnetization 39.2908115 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.602279 electrons x Angstroem Tr[quadrupol] -14417.862671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010612 eV added-field ion interaction -28.826294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26554E+01 rms(broyden)= 0.26546E+01 rms(prec ) = 0.33016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6375 2.0710 0.5559 0.5559 0.4450 0.4450 0.1251 0.2646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.81528183 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400379.81190946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.69379052 PAW double counting = 62605.61130165 -60988.29211487 entropy T*S EENTRO = 0.00229535 eigenvalues EBANDS = -2053.35195266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.56165986 eV energy without entropy = -372.56395520 energy(sigma->0) = -372.56242497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) :-0.1138628E+01 (-0.3801730E+00) number of electron 674.0000012 magnetization 55.0261216 augmentation part 200.7882130 magnetization 39.1566934 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.097178 electrons x Angstroem Tr[quadrupol] -14411.116840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction -3.781293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21436E+01 rms(broyden)= 0.21436E+01 rms(prec ) = 0.26334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6041 2.0757 0.5489 0.5489 0.4853 0.4853 0.1252 0.3314 0.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.87061785 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400213.90051093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.46195733 PAW double counting = 62541.45243404 -60924.53703827 entropy T*S EENTRO = -0.00086764 eigenvalues EBANDS = -2242.81852805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.70028790 eV energy without entropy = -373.69942026 energy(sigma->0) = -373.69999869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.3432870E+00 (-0.1399570E+00) number of electron 674.0000012 magnetization 53.5001531 augmentation part 200.8541437 magnetization 37.5461369 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.064933 electrons x Angstroem Tr[quadrupol] -14406.842713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction 2.139132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13576E+01 rms(broyden)= 0.13575E+01 rms(prec ) = 0.15193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6351 2.1073 0.8089 0.8089 0.4609 0.4609 0.4882 0.1252 0.2576 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79119633 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400128.77668201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.77414660 PAW double counting = 62527.67342332 -60910.77122945 entropy T*S EENTRO = -0.01380064 eigenvalues EBANDS = -2331.80570287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.35700094 eV energy without entropy = -373.34320030 energy(sigma->0) = -373.35240073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10458 total energy-change (2. order) :-0.4973852E+01 (-0.1528086E+00) number of electron 674.0000012 magnetization 51.3460966 augmentation part 201.0570789 magnetization 35.5148247 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.339561 electrons x Angstroem Tr[quadrupol] -14399.901976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003373 eV added-field ion interaction 11.186442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12694E+01 rms(broyden)= 0.12693E+01 rms(prec ) = 0.14166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6476 2.0882 1.0105 1.0105 0.5306 0.5306 0.3592 0.3592 0.1252 0.2506 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.83525691 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399990.32842938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.95370286 PAW double counting = 62579.97546872 -60963.59474111 entropy T*S EENTRO = -0.00687596 eigenvalues EBANDS = -2479.93688253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.33085272 eV energy without entropy = -378.32397676 energy(sigma->0) = -378.32856073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10590 total energy-change (2. order) :-0.5268054E+01 (-0.1544033E+00) number of electron 674.0000012 magnetization 48.4540855 augmentation part 201.0254259 magnetization 33.1686301 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.722236 electrons x Angstroem Tr[quadrupol] -14396.390898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015260 eV added-field ion interaction 43.187205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12607E+01 rms(broyden)= 0.12607E+01 rms(prec ) = 0.14994E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6717 1.8708 1.2440 1.2440 0.6470 0.6470 0.4268 0.4268 0.1252 0.2811 0.2811 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.82413225 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399914.50121379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.88377683 PAW double counting = 62567.21993400 -60949.46650648 entropy T*S EENTRO = -0.01577957 eigenvalues EBANDS = -2591.31489731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59890629 eV energy without entropy = -383.58312672 energy(sigma->0) = -383.59364643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) :-0.5718113E+01 (-0.2398379E+00) number of electron 674.0000012 magnetization 46.9432360 augmentation part 200.8119014 magnetization 32.2676802 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.994698 electrons x Angstroem Tr[quadrupol] -14395.368340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028946 eV added-field ion interaction 68.382864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10804E+01 rms(broyden)= 0.10801E+01 rms(prec ) = 0.11611E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6681 1.8679 1.8679 0.6538 0.6538 0.7249 0.7249 0.3600 0.3600 0.1252 0.2657 0.2221 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.00610541 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399895.49560746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.53524746 PAW double counting = 62495.41484606 -60874.81043618 entropy T*S EENTRO = -0.00066386 eigenvalues EBANDS = -2640.73815849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.31701928 eV energy without entropy = -389.31635542 energy(sigma->0) = -389.31679799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) :-0.8738661E+00 (-0.4704726E-01) number of electron 674.0000012 magnetization 46.3344580 augmentation part 200.7567611 magnetization 31.7274033 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 1.064066 electrons x Angstroem Tr[quadrupol] -14395.693298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033124 eV added-field ion interaction 79.501264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86167E+00 rms(broyden)= 0.86144E+00 rms(prec ) = 0.90534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6390 1.9070 1.9070 0.6503 0.6503 0.7002 0.7002 0.3269 0.3269 0.1252 0.2865 0.2664 0.2664 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.12032751 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399901.56736929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.94750929 PAW double counting = 62485.75279277 -60864.64198460 entropy T*S EENTRO = -0.00869873 eigenvalues EBANDS = -2646.56511009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.19088537 eV energy without entropy = -390.18218664 energy(sigma->0) = -390.18798579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10127 total energy-change (2. order) :-0.9890852E+00 (-0.1468085E-01) number of electron 674.0000012 magnetization 43.5291579 augmentation part 200.5142362 magnetization 29.3206403 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 1.016399 electrons x Angstroem Tr[quadrupol] -14395.945359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030223 eV added-field ion interaction 78.972428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66797E+00 rms(broyden)= 0.66728E+00 rms(prec ) = 0.70186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6579 2.0166 2.0166 0.6967 0.6967 0.6754 0.6754 0.4619 0.4619 0.4747 0.1252 0.2533 0.2533 0.1940 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.59439285 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399908.88985473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.87240234 PAW double counting = 62487.59570305 -60866.77014589 entropy T*S EENTRO = -0.00992998 eigenvalues EBANDS = -2638.34418598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.17997056 eV energy without entropy = -391.17004058 energy(sigma->0) = -391.17666057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11916 total energy-change (2. order) :-0.4343328E+01 (-0.7278615E-01) number of electron 674.0000012 magnetization 38.8208528 augmentation part 200.5097807 magnetization 25.5762037 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.085248 electrons x Angstroem Tr[quadrupol] -14394.454924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034456 eV added-field ion interaction 77.845898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64772E+00 rms(broyden)= 0.64767E+00 rms(prec ) = 0.72064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 2.2375 2.2375 0.9575 0.9575 0.7690 0.6248 0.6248 0.4702 0.3790 0.3790 0.1252 0.2725 0.2725 0.2312 0.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.46362980 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399888.90641066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.50478634 PAW double counting = 62497.64093193 -60877.08168014 entropy T*S EENTRO = -0.01380156 eigenvalues EBANDS = -2657.90240207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.52329859 eV energy without entropy = -395.50949702 energy(sigma->0) = -395.51869807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13142 total energy-change (2. order) :-0.4821827E+01 (-0.1786958E+00) number of electron 674.0000012 magnetization 35.5477583 augmentation part 200.4199754 magnetization 24.0780981 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.075037 electrons x Angstroem Tr[quadrupol] -14393.884738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033810 eV added-field ion interaction 67.490963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61742E+00 rms(broyden)= 0.61740E+00 rms(prec ) = 0.67492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7318 2.4358 2.4358 1.0869 1.0869 0.6181 0.6181 0.6159 0.6159 0.3842 0.3842 0.3655 0.1252 0.2574 0.2574 0.2299 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.10934006 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399891.48779715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.10208374 PAW double counting = 62393.61951415 -60772.28102961 entropy T*S EENTRO = -0.01585763 eigenvalues EBANDS = -2647.16302709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.34512577 eV energy without entropy = -400.32926813 energy(sigma->0) = -400.33983989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12402 total energy-change (2. order) :-0.2863048E+01 (-0.7988832E-01) number of electron 674.0000012 magnetization 30.5540137 augmentation part 200.3159736 magnetization 20.1833630 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.014136 electrons x Angstroem Tr[quadrupol] -14393.571258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030088 eV added-field ion interaction 51.564371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57786E+00 rms(broyden)= 0.57784E+00 rms(prec ) = 0.64441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7924 3.5236 2.2826 1.2493 1.2493 0.6343 0.6343 0.6947 0.6947 0.3960 0.3960 0.4313 0.1252 0.2591 0.2591 0.1923 0.2242 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.18647064 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399898.25483527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.08275067 PAW double counting = 62329.02310063 -60707.14813476 entropy T*S EENTRO = -0.01406493 eigenvalues EBANDS = -2625.85510848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.20817373 eV energy without entropy = -403.19410880 energy(sigma->0) = -403.20348542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13034 total energy-change (2. order) :-0.3694634E+01 (-0.1516109E+00) number of electron 674.0000012 magnetization 25.6947536 augmentation part 200.1250504 magnetization 17.1419767 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.885515 electrons x Angstroem Tr[quadrupol] -14394.171094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022940 eV added-field ion interaction 42.382537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61613E+00 rms(broyden)= 0.61612E+00 rms(prec ) = 0.72661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8526 4.6157 2.3099 1.3728 1.3728 0.6623 0.6623 0.6911 0.6911 0.5524 0.3883 0.3883 0.1252 0.3498 0.2747 0.2747 0.2330 0.1922 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.01178492 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399915.93904787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.62977441 PAW double counting = 62245.55295012 -60622.99523170 entropy T*S EENTRO = -0.02160731 eigenvalues EBANDS = -2600.91307811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.90280777 eV energy without entropy = -406.88120046 energy(sigma->0) = -406.89560533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12915 total energy-change (2. order) :-0.2894149E+01 (-0.1252551E+00) number of electron 674.0000012 magnetization 23.4522452 augmentation part 199.9815020 magnetization 17.0737873 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.736966 electrons x Angstroem Tr[quadrupol] -14397.124963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015889 eV added-field ion interaction 61.658600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66899E+00 rms(broyden)= 0.66898E+00 rms(prec ) = 0.79915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8217 4.6996 2.3392 1.3945 1.3945 0.6693 0.6693 0.6905 0.6905 0.5577 0.3877 0.3877 0.3509 0.1252 0.2761 0.2761 0.2332 0.1922 0.1901 0.0878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.29489810 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399947.73106625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.57120892 PAW double counting = 62156.17419376 -60533.22354459 entropy T*S EENTRO = -0.02277804 eigenvalues EBANDS = -2589.63151601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79695635 eV energy without entropy = -409.77417830 energy(sigma->0) = -409.78936367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11384 total energy-change (2. order) :-0.9388177E+00 (-0.2481874E-01) number of electron 674.0000012 magnetization 23.4924147 augmentation part 199.9286189 magnetization 18.1289682 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.645183 electrons x Angstroem Tr[quadrupol] -14398.879965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012178 eV added-field ion interaction 65.529445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61860E+00 rms(broyden)= 0.61860E+00 rms(prec ) = 0.72664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8063 4.6834 2.3181 1.3709 1.3709 0.6635 0.6635 0.7023 0.7023 0.4202 0.5906 0.3869 0.3869 0.3649 0.1252 0.2743 0.2743 0.2339 0.2131 0.1921 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.16945464 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399969.59852486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.83139613 PAW double counting = 62103.48245748 -60480.32406256 entropy T*S EENTRO = -0.01976543 eigenvalues EBANDS = -2572.04837724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73577407 eV energy without entropy = -410.71600864 energy(sigma->0) = -410.72918559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.8262232E-01 (-0.1290020E-02) number of electron 674.0000012 magnetization 23.3960012 augmentation part 199.9297112 magnetization 18.0218762 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.670103 electrons x Angstroem Tr[quadrupol] -14399.117115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013137 eV added-field ion interaction 74.058550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60544E+00 rms(broyden)= 0.60544E+00 rms(prec ) = 0.70478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7685 4.6800 2.3180 1.3705 1.3705 0.6632 0.6632 0.7032 0.7032 0.4292 0.5907 0.3870 0.3870 0.3652 0.1252 0.2743 0.2743 0.2339 0.2126 0.1921 0.1896 0.0068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.69760109 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399969.25260110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.73069140 PAW double counting = 62104.25557181 -60481.10336590 entropy T*S EENTRO = -0.02052899 eigenvalues EBANDS = -2580.89741247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81839639 eV energy without entropy = -410.79786741 energy(sigma->0) = -410.81155340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) :-0.8858786E-01 (-0.7249565E-03) number of electron 674.0000012 magnetization 23.5168365 augmentation part 199.9195803 magnetization 18.1699201 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.682106 electrons x Angstroem Tr[quadrupol] -14399.590012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013612 eV added-field ion interaction 77.420180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53578E+00 rms(broyden)= 0.53578E+00 rms(prec ) = 0.59032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7736 4.6546 2.2517 1.3615 1.3615 0.5948 0.5948 0.7308 0.7308 0.6526 0.6526 0.5625 0.3894 0.3894 0.3934 0.1252 0.2698 0.2698 0.2334 0.2250 0.1919 0.1921 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.05875566 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399975.44514150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.61164309 PAW double counting = 62107.28059007 -60484.09448637 entropy T*S EENTRO = -0.02396173 eigenvalues EBANDS = -2578.06603126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.90698425 eV energy without entropy = -410.88302252 energy(sigma->0) = -410.89899701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10751 total energy-change (2. order) :-0.2501312E+00 (-0.8982189E-03) number of electron 674.0000012 magnetization 23.3298820 augmentation part 199.9168528 magnetization 17.9234104 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.710353 electrons x Angstroem Tr[quadrupol] -14400.026306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014762 eV added-field ion interaction 82.745741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48532E+00 rms(broyden)= 0.48531E+00 rms(prec ) = 0.50617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7592 4.6459 2.2310 1.3608 1.3608 0.7578 0.7578 0.7427 0.7427 0.6492 0.6492 0.5534 0.3901 0.3901 0.3951 0.1252 0.2702 0.2702 0.2350 0.2247 0.1919 0.1883 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.38316595 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399979.22683961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31559479 PAW double counting = 62129.51625483 -60506.43221161 entropy T*S EENTRO = -0.02686977 eigenvalues EBANDS = -2579.45785780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.15711544 eV energy without entropy = -411.13024567 energy(sigma->0) = -411.14815885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10817 total energy-change (2. order) :-0.3139415E+00 (-0.6498592E-03) number of electron 674.0000012 magnetization 22.1895346 augmentation part 199.9159963 magnetization 16.8693153 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.712665 electrons x Angstroem Tr[quadrupol] -14400.356860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014858 eV added-field ion interaction 83.014971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46842E+00 rms(broyden)= 0.46842E+00 rms(prec ) = 0.47655E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7909 4.7175 2.2024 1.2370 1.2370 1.3644 1.3644 0.7559 0.7559 0.6426 0.6426 0.5886 0.3860 0.3860 0.3146 0.3146 0.3650 0.1252 0.2731 0.2731 0.2486 0.2311 0.1920 0.1883 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.65229972 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399983.73033309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00420284 PAW double counting = 62142.15126114 -60519.13183335 entropy T*S EENTRO = -0.02760406 eigenvalues EBANDS = -2575.16069790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.47105692 eV energy without entropy = -411.44345286 energy(sigma->0) = -411.46185557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15270 total energy-change (2. order) :-0.4192609E+00 (-0.8710966E-02) number of electron 674.0000012 magnetization 20.4561676 augmentation part 199.9198738 magnetization 15.6362501 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.728000 electrons x Angstroem Tr[quadrupol] -14401.854079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015505 eV added-field ion interaction 84.801295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58553E+00 rms(broyden)= 0.58552E+00 rms(prec ) = 0.68773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7908 4.7704 2.1879 1.4530 1.4530 1.3752 1.3752 0.7503 0.7503 0.6436 0.6436 0.5914 0.3751 0.3751 0.3852 0.3852 0.3715 0.1252 0.2712 0.2712 0.2462 0.2314 0.1919 0.1843 0.1843 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.43797795 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400003.42619847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.80861029 PAW double counting = 62179.84581456 -60556.90432102 entropy T*S EENTRO = -0.02066862 eigenvalues EBANDS = -2557.40318028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89031781 eV energy without entropy = -411.86964919 energy(sigma->0) = -411.88342827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15444 total energy-change (2. order) :-0.4524052E+00 (-0.1031745E-01) number of electron 674.0000012 magnetization 17.6599687 augmentation part 199.9289356 magnetization 13.3655196 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.727184 electrons x Angstroem Tr[quadrupol] -14403.451563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015470 eV added-field ion interaction 82.536597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84238E+00 rms(broyden)= 0.84237E+00 rms(prec ) = 0.11175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8321 5.3224 2.1037 1.6637 1.6637 1.4659 1.4659 0.7206 0.7206 0.6699 0.6699 0.6012 0.6012 0.4846 0.4846 0.3896 0.3896 0.1252 0.2818 0.2818 0.2635 0.2635 0.2326 0.2128 0.1920 0.1899 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.17331407 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400025.34542545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86857499 PAW double counting = 62216.81250133 -60593.96403038 entropy T*S EENTRO = -0.00633704 eigenvalues EBANDS = -2533.65296828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.34272299 eV energy without entropy = -412.33638595 energy(sigma->0) = -412.34061065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14833 total energy-change (2. order) : 0.3743434E+00 (-0.1460911E-01) number of electron 674.0000012 magnetization 12.5129312 augmentation part 199.8972017 magnetization 9.3008428 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.504896 electrons x Angstroem Tr[quadrupol] -14402.921633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007458 eV added-field ion interaction 28.684598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75698E+00 rms(broyden)= 0.75697E+00 rms(prec ) = 0.97851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9029 6.9149 1.9754 1.9754 2.0447 1.3072 1.3072 0.9688 0.9688 0.6264 0.6264 0.6432 0.6432 0.6451 0.4114 0.4114 0.3346 0.3346 0.1252 0.3318 0.3007 0.2626 0.2626 0.2314 0.1920 0.1877 0.1787 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.32932816 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400045.62493121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.24663588 PAW double counting = 62215.28399387 -60592.61107327 entropy T*S EENTRO = -0.00205368 eigenvalues EBANDS = -2459.36192707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.96837955 eV energy without entropy = -411.96632587 energy(sigma->0) = -411.96769499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16651 total energy-change (2. order) :-0.2274990E+01 (-0.3658515E-01) number of electron 674.0000012 magnetization 8.8127866 augmentation part 199.9116664 magnetization 6.5242668 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.425854 electrons x Angstroem Tr[quadrupol] -14406.740205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005305 eV added-field ion interaction 33.088114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11269E+01 rms(broyden)= 0.11269E+01 rms(prec ) = 0.15580E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0072 10.2541 2.0850 1.7730 1.7730 1.2836 1.2836 1.0894 1.0894 0.8006 0.7084 0.7084 0.6215 0.6215 0.4501 0.4501 0.3709 0.3709 0.1252 0.2965 0.2902 0.2902 0.2558 0.2558 0.2314 0.1921 0.1881 0.1775 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.73499608 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400090.71004006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.04812813 PAW double counting = 62202.07542200 -60579.50122739 entropy T*S EENTRO = 0.00914516 eigenvalues EBANDS = -2419.67144125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24336955 eV energy without entropy = -414.25251472 energy(sigma->0) = -414.24641794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16322 total energy-change (2. order) :-0.5178318E+00 (-0.2509818E-01) number of electron 674.0000012 magnetization 8.3499369 augmentation part 199.9109814 magnetization 6.9343240 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.172354 electrons x Angstroem Tr[quadrupol] -14408.040677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000869 eV added-field ion interaction 8.763444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11455E+01 rms(broyden)= 0.11455E+01 rms(prec ) = 0.15799E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0814 12.5647 2.1322 1.6097 1.6097 1.6430 1.6430 1.0321 1.0321 0.8232 0.8232 0.7556 0.6164 0.6164 0.4616 0.4616 0.3760 0.3760 0.1252 0.3374 0.2979 0.2979 0.2663 0.2663 0.2447 0.2300 0.1921 0.1885 0.1754 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.41476256 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400117.03092110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73851315 PAW double counting = 62131.28356420 -60508.55700648 entropy T*S EENTRO = 0.01167601 eigenvalues EBANDS = -2369.39343742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76120130 eV energy without entropy = -414.77287732 energy(sigma->0) = -414.76509331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16843 total energy-change (2. order) : 0.7137593E+00 (-0.2559025E-01) number of electron 674.0000012 magnetization 5.5643473 augmentation part 199.8647765 magnetization 4.4337603 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.057600 electrons x Angstroem Tr[quadrupol] -14407.296195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -2.069417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62408E+00 rms(broyden)= 0.62406E+00 rms(prec ) = 0.76350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 15.5670 2.2217 1.6252 1.6252 1.6911 1.6911 1.0236 1.0236 0.8645 0.8645 0.6112 0.6112 0.6154 0.4928 0.4928 0.3947 0.3947 0.3513 0.3339 0.3339 0.1252 0.2754 0.2754 0.2599 0.2313 0.2099 0.1921 0.1892 0.1745 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58267376 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400103.44343953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.40144351 PAW double counting = 62046.10512264 -60423.35109808 entropy T*S EENTRO = 0.00986978 eigenvalues EBANDS = -2371.12366189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04744204 eV energy without entropy = -414.05731182 energy(sigma->0) = -414.05073197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15416 total energy-change (2. order) :-0.1232651E+01 (-0.9134099E-02) number of electron 674.0000012 magnetization 3.3775050 augmentation part 199.8782663 magnetization 2.6710619 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.212533 electrons x Angstroem Tr[quadrupol] -14408.475717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001321 eV added-field ion interaction -6.367547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52089E+00 rms(broyden)= 0.52088E+00 rms(prec ) = 0.60601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 16.8549 2.2371 1.5613 1.5613 1.7348 1.7348 1.0631 1.0631 0.8183 0.8183 0.6064 0.6064 0.6008 0.5670 0.5670 0.4070 0.4070 0.3524 0.3524 0.1252 0.3230 0.2784 0.2784 0.2446 0.2446 0.2317 0.1990 0.1921 0.1891 0.1746 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.28331911 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400111.64572638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04143756 PAW double counting = 61996.43327870 -60373.75009012 entropy T*S EENTRO = 0.00374973 eigenvalues EBANDS = -2358.41770948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28009311 eV energy without entropy = -415.28384284 energy(sigma->0) = -415.28134302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13586 total energy-change (2. order) :-0.5632106E+00 (-0.3956043E-02) number of electron 674.0000012 magnetization 2.3678620 augmentation part 199.9010319 magnetization 2.1355039 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.280741 electrons x Angstroem Tr[quadrupol] -14409.717978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002306 eV added-field ion interaction -16.787345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51103E+00 rms(broyden)= 0.51103E+00 rms(prec ) = 0.62283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2041 17.8989 2.1399 1.8511 1.8511 1.4412 1.4412 1.2185 1.2185 0.8122 0.8122 0.6277 0.6277 0.6869 0.6869 0.6708 0.4416 0.4416 0.3693 0.3693 0.1252 0.3353 0.2930 0.2930 0.2615 0.2615 0.2364 0.2301 0.1921 0.1883 0.1772 0.1703 0.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.86253649 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400119.13772718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47421871 PAW double counting = 61989.70876234 -60367.14841490 entropy T*S EENTRO = 0.00618977 eigenvalues EBANDS = -2340.38051671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84330371 eV energy without entropy = -415.84949348 energy(sigma->0) = -415.84536697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14272 total energy-change (2. order) :-0.1431138E+00 (-0.5383848E-02) number of electron 674.0000012 magnetization 2.1653662 augmentation part 199.9526214 magnetization 2.1832729 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.179733 electrons x Angstroem Tr[quadrupol] -14409.822824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000945 eV added-field ion interaction -13.428679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58662E+00 rms(broyden)= 0.58661E+00 rms(prec ) = 0.77975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2404 19.2478 2.0533 2.0533 2.0238 1.4285 1.4285 1.3562 1.3562 0.8611 0.8611 0.7066 0.7066 0.6239 0.6239 0.6614 0.4534 0.4534 0.3762 0.3762 0.3669 0.1252 0.3165 0.3165 0.2725 0.2725 0.2638 0.2339 0.2274 0.1921 0.1885 0.1763 0.1684 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.22256364 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400109.75655124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38292228 PAW double counting = 62041.58727263 -60419.42928703 entropy T*S EENTRO = 0.00413036 eigenvalues EBANDS = -2352.76911596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98641754 eV energy without entropy = -415.99054790 energy(sigma->0) = -415.98779433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13524 total energy-change (2. order) : 0.2841178E+00 (-0.3725746E-02) number of electron 674.0000012 magnetization 1.6630960 augmentation part 199.9935510 magnetization 1.6566222 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.121985 electrons x Angstroem Tr[quadrupol] -14409.049573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000435 eV added-field ion interaction -9.841989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46918E+00 rms(broyden)= 0.46918E+00 rms(prec ) = 0.62071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3024 21.3095 2.1361 2.1361 2.0289 1.4501 1.4501 1.4652 1.4652 0.8895 0.8895 0.8364 0.8364 0.6182 0.6182 0.6423 0.6423 0.4430 0.4430 0.3679 0.3679 0.3713 0.1252 0.3098 0.2892 0.2892 0.2576 0.2576 0.2325 0.2263 0.1921 0.1885 0.1761 0.1683 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.80976338 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400082.48706967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39821089 PAW double counting = 62080.57098646 -60458.90221413 entropy T*S EENTRO = 0.00540780 eigenvalues EBANDS = -2382.86903229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70229978 eV energy without entropy = -415.70770758 energy(sigma->0) = -415.70410238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13677 total energy-change (2. order) :-0.1207438E+00 (-0.3551676E-02) number of electron 674.0000012 magnetization 1.6984872 augmentation part 200.0478802 magnetization 1.6957777 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.139021 electrons x Angstroem Tr[quadrupol] -14408.085048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000565 eV added-field ion interaction -10.801649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32234E+00 rms(broyden)= 0.32233E+00 rms(prec ) = 0.39206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2972 21.7105 2.2104 2.2104 2.0983 1.4510 1.4510 1.4870 1.4870 0.8919 0.8919 0.9100 0.9100 0.6184 0.6184 0.6440 0.6440 0.4395 0.4395 0.3993 0.3656 0.3656 0.1252 0.3359 0.2909 0.2909 0.2616 0.2616 0.2528 0.2323 0.2229 0.1921 0.1885 0.1762 0.1681 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.84997325 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400050.80622762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92279689 PAW double counting = 62064.76027951 -60443.40344501 entropy T*S EENTRO = 0.00401927 eigenvalues EBANDS = -2412.92208766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82304359 eV energy without entropy = -415.82706287 energy(sigma->0) = -415.82438335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12043 total energy-change (2. order) :-0.3296518E+00 (-0.1355446E-02) number of electron 674.0000012 magnetization 1.8115878 augmentation part 200.0750583 magnetization 1.7485165 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.110516 electrons x Angstroem Tr[quadrupol] -14407.375578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000357 eV added-field ion interaction -8.586860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26225E+00 rms(broyden)= 0.26225E+00 rms(prec ) = 0.30624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 21.7535 2.2964 2.2964 2.1609 1.4495 1.4495 1.4897 1.4897 0.9490 0.9490 0.8869 0.8869 0.6188 0.6188 0.6214 0.6214 0.4364 0.4364 0.4264 0.3689 0.3689 0.3815 0.1252 0.3047 0.3047 0.2658 0.2658 0.2679 0.2334 0.2253 0.2057 0.1921 0.1885 0.1762 0.1682 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.06497014 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400029.38116055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42792582 PAW double counting = 62057.94818218 -60436.72614607 entropy T*S EENTRO = 0.00355909 eigenvalues EBANDS = -2436.26167380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15269542 eV energy without entropy = -416.15625452 energy(sigma->0) = -416.15388179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10831 total energy-change (2. order) :-0.1516016E+00 (-0.5434611E-03) number of electron 674.0000012 magnetization 2.0407058 augmentation part 200.0888100 magnetization 1.9268005 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.080102 electrons x Angstroem Tr[quadrupol] -14406.851981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction -6.223821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22287E+00 rms(broyden)= 0.22287E+00 rms(prec ) = 0.25258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2741 21.7798 2.4293 2.4293 2.2480 1.4482 1.4482 1.5228 1.5228 1.0028 1.0028 0.8784 0.8784 0.6212 0.6212 0.6248 0.6248 0.5353 0.5353 0.4477 0.4477 0.3698 0.3698 0.1252 0.3132 0.3046 0.3046 0.2754 0.2576 0.2576 0.2324 0.2267 0.1921 0.1885 0.1762 0.1611 0.1679 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.42817859 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -400015.11989307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18471983 PAW double counting = 62057.02746325 -60435.88011390 entropy T*S EENTRO = 0.00326439 eigenvalues EBANDS = -2452.71956391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30429704 eV energy without entropy = -416.30756143 energy(sigma->0) = -416.30538517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11695 total energy-change (2. order) :-0.1406101E+00 (-0.9647567E-03) number of electron 674.0000012 magnetization 2.0830457 augmentation part 200.1059395 magnetization 1.8769909 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.026482 electrons x Angstroem Tr[quadrupol] -14405.916508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -2.057580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17020E+00 rms(broyden)= 0.17020E+00 rms(prec ) = 0.17777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 21.9539 2.5730 2.5730 2.3118 1.4547 1.4547 1.6488 1.6488 1.0783 1.0783 0.8478 0.8478 0.7867 0.7867 0.6214 0.6214 0.6301 0.6301 0.4447 0.4447 0.3690 0.3690 0.3550 0.1252 0.3236 0.2937 0.2937 0.2619 0.2619 0.2533 0.2323 0.2254 0.1921 0.1885 0.1762 0.1611 0.1682 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.59458689 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399991.42045276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91450661 PAW double counting = 62057.11071630 -60436.06952932 entropy T*S EENTRO = 0.00309399 eigenvalues EBANDS = -2480.34947665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44490717 eV energy without entropy = -416.44800116 energy(sigma->0) = -416.44593850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11914 total energy-change (2. order) :-0.1986001E+00 (-0.1047823E-02) number of electron 674.0000012 magnetization 1.7555572 augmentation part 200.1258386 magnetization 1.4960823 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.038267 electrons x Angstroem Tr[quadrupol] -14404.958423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 2.859117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13336E+00 rms(broyden)= 0.13336E+00 rms(prec ) = 0.13601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2942 22.3360 2.5863 2.5362 2.5362 1.8727 1.8727 1.4574 1.4574 1.1111 1.1111 0.8454 0.8454 0.8330 0.8330 0.6209 0.6209 0.6734 0.6734 0.4438 0.4438 0.3685 0.3685 0.3772 0.3519 0.1252 0.2997 0.2997 0.2881 0.2632 0.2632 0.2488 0.2322 0.2256 0.1921 0.1885 0.1762 0.1612 0.1681 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.51126127 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399965.29726304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57208028 PAW double counting = 62063.16523225 -60442.26256854 entropy T*S EENTRO = 0.00282505 eigenvalues EBANDS = -2511.10672235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64350730 eV energy without entropy = -416.64633235 energy(sigma->0) = -416.64444898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12030 total energy-change (2. order) :-0.1491521E+00 (-0.1220821E-02) number of electron 674.0000012 magnetization 1.2906490 augmentation part 200.1482606 magnetization 1.0582346 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.117663 electrons x Angstroem Tr[quadrupol] -14403.911353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction 8.089021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97860E-01 rms(broyden)= 0.97857E-01 rms(prec ) = 0.10128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 23.0415 3.3367 2.3978 2.3978 1.9566 1.9566 1.4577 1.4577 1.1357 1.1357 0.8521 0.8521 0.9080 0.9080 0.7274 0.7274 0.6206 0.6206 0.5696 0.4442 0.4442 0.3691 0.3691 0.3896 0.1252 0.3014 0.3014 0.3009 0.2803 0.2607 0.2607 0.2423 0.2320 0.2251 0.1921 0.1885 0.1762 0.1612 0.1682 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.74080318 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399934.95340676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24524566 PAW double counting = 62067.51374132 -60446.74003540 entropy T*S EENTRO = 0.00240603 eigenvalues EBANDS = -2546.37306125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79265944 eV energy without entropy = -416.79506548 energy(sigma->0) = -416.79346146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11389 total energy-change (2. order) :-0.4541660E-01 (-0.7316302E-03) number of electron 674.0000012 magnetization 1.0514490 augmentation part 200.1652915 magnetization 0.8957103 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.172516 electrons x Angstroem Tr[quadrupol] -14402.978675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000871 eV added-field ion interaction 10.315833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77432E-01 rms(broyden)= 0.77431E-01 rms(prec ) = 0.81805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 23.2781 3.5868 2.5477 2.5477 1.8598 1.8598 1.4580 1.4580 1.1406 1.1406 0.9615 0.9615 0.8548 0.8548 0.7781 0.7781 0.6207 0.6207 0.5910 0.4445 0.4445 0.4547 0.3690 0.3690 0.3753 0.1252 0.3160 0.2971 0.2971 0.2669 0.2617 0.2617 0.2402 0.2321 0.2252 0.1921 0.1885 0.1762 0.1612 0.1682 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.96715034 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399912.37497770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08567494 PAW double counting = 62069.14597220 -60448.44873317 entropy T*S EENTRO = 0.00252665 eigenvalues EBANDS = -2570.98733707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83807605 eV energy without entropy = -416.84060270 energy(sigma->0) = -416.83891826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11140 total energy-change (2. order) :-0.6363636E-01 (-0.4841291E-03) number of electron 674.0000012 magnetization 0.9487716 augmentation part 200.1771942 magnetization 0.8259068 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.225031 electrons x Angstroem Tr[quadrupol] -14401.845033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001481 eV added-field ion interaction 11.441862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59507E-01 rms(broyden)= 0.59506E-01 rms(prec ) = 0.62212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 23.2593 4.4154 2.5328 2.5328 1.9423 1.9423 1.4580 1.4580 1.3600 1.3600 1.1166 0.8574 0.8574 0.8511 0.8511 0.6208 0.6208 0.7123 0.7123 0.6078 0.4443 0.4443 0.3689 0.3689 0.3966 0.1252 0.3393 0.3005 0.3005 0.2938 0.2686 0.2606 0.2606 0.2381 0.2320 0.2252 0.1921 0.1885 0.1762 0.1612 0.1682 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.09256776 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399890.76476065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94809273 PAW double counting = 62072.79212180 -60452.15636152 entropy T*S EENTRO = 0.00222815 eigenvalues EBANDS = -2593.58724844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90171241 eV energy without entropy = -416.90394055 energy(sigma->0) = -416.90245512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11780 total energy-change (2. order) :-0.8728221E-01 (-0.7189831E-03) number of electron 674.0000012 magnetization 0.7580530 augmentation part 200.1833431 magnetization 0.6382774 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.303582 electrons x Angstroem Tr[quadrupol] -14400.250610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002696 eV added-field ion interaction 10.001169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54367E-01 rms(broyden)= 0.54366E-01 rms(prec ) = 0.62554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 23.4408 5.0942 2.9307 2.1408 2.0046 2.0046 1.4578 1.4578 1.4743 1.4743 1.0644 0.8562 0.8562 0.8923 0.8923 0.7202 0.7202 0.6209 0.6209 0.6040 0.4442 0.4442 0.4764 0.3689 0.3689 0.4080 0.1252 0.3106 0.3106 0.2979 0.2979 0.2627 0.2627 0.2601 0.2378 0.2321 0.2252 0.1921 0.1885 0.1762 0.1612 0.1682 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.65066071 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399864.77796192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80035229 PAW double counting = 62083.92771223 -60463.35432787 entropy T*S EENTRO = 0.00199570 eigenvalues EBANDS = -2618.00907353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98899461 eV energy without entropy = -416.99099031 energy(sigma->0) = -416.98965985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11430 total energy-change (2. order) :-0.4250868E-01 (-0.4519437E-03) number of electron 674.0000012 magnetization 0.2439927 augmentation part 200.1858063 magnetization 0.1519834 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.332225 electrons x Angstroem Tr[quadrupol] -14399.454817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003229 eV added-field ion interaction 8.962325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47951E-01 rms(broyden)= 0.47950E-01 rms(prec ) = 0.57563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 23.9340 5.6923 3.0918 2.1599 2.0076 2.0076 1.4575 1.4575 1.6237 1.6237 0.8529 0.8529 0.9518 0.9518 0.8219 0.8219 0.7849 0.7849 0.6208 0.6208 0.6273 0.4442 0.4442 0.3689 0.3689 0.4074 0.1252 0.3463 0.2996 0.2996 0.3048 0.2833 0.2617 0.2617 0.2626 0.2376 0.2321 0.2253 0.1921 0.1885 0.1762 0.1612 0.1682 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.61128399 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399851.92761206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72906423 PAW double counting = 62090.27548012 -60469.73460084 entropy T*S EENTRO = 0.00197511 eigenvalues EBANDS = -2629.75874161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03150330 eV energy without entropy = -417.03347841 energy(sigma->0) = -417.03216167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12008 total energy-change (2. order) :-0.4569986E-01 (-0.7503055E-03) number of electron 674.0000012 magnetization -0.0185328 augmentation part 200.1859142 magnetization -0.0135115 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.319650 electrons x Angstroem Tr[quadrupol] -14399.898341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002989 eV added-field ion interaction 22.928813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31851E-01 rms(broyden)= 0.31850E-01 rms(prec ) = 0.34722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 24.3288 6.0672 3.0925 1.6700 1.6700 1.5567 1.5567 1.6152 1.6152 0.9783 0.9783 0.7595 0.7595 0.7546 0.7195 0.7195 0.5578 0.5578 0.5223 0.4789 0.0853 0.4099 0.3825 0.3825 0.3327 0.2762 0.2762 0.2890 0.1577 0.1658 0.1692 0.1791 0.1929 0.1879 0.2667 0.2667 0.2346 0.2346 0.2390 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.57801098 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399847.78790167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66971087 PAW double counting = 62090.99522200 -60470.45803071 entropy T*S EENTRO = 0.00196929 eigenvalues EBANDS = -2647.84783169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07720315 eV energy without entropy = -417.07917245 energy(sigma->0) = -417.07785958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) :-0.5952250E-01 (-0.4444033E-03) number of electron 674.0000012 magnetization 0.1548230 augmentation part 200.1843277 magnetization 0.2021683 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.318808 electrons x Angstroem Tr[quadrupol] -14399.362123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002973 eV added-field ion interaction 15.258810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28602E-01 rms(broyden)= 0.28600E-01 rms(prec ) = 0.34196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4193 24.1289 7.5514 3.1910 1.6759 1.6759 1.5822 1.5822 1.6125 1.6125 1.0308 1.0308 0.9992 0.7641 0.7641 0.6943 0.6943 0.5605 0.5605 0.6111 0.5250 0.0844 0.4476 0.3740 0.3740 0.3745 0.3147 0.2758 0.2758 0.1577 0.1658 0.1691 0.1794 0.1929 0.1879 0.2857 0.2645 0.2645 0.2345 0.2345 0.2390 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.90802434 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399846.28567481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60475992 PAW double counting = 62092.91244949 -60472.38580229 entropy T*S EENTRO = 0.00208361 eigenvalues EBANDS = -2641.66421369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13672565 eV energy without entropy = -417.13880926 energy(sigma->0) = -417.13742019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12417 total energy-change (2. order) :-0.1211473E+00 (-0.7277844E-03) number of electron 674.0000012 magnetization 0.1767844 augmentation part 200.1731041 magnetization 0.1747850 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.302175 electrons x Angstroem Tr[quadrupol] -14399.303914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002671 eV added-field ion interaction 21.675339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35716E-01 rms(broyden)= 0.35713E-01 rms(prec ) = 0.49561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4321 24.0652 8.4454 3.1334 1.6939 1.6939 1.8676 1.8676 1.5586 1.5586 1.2922 0.9832 0.9832 0.7644 0.7644 0.7059 0.7059 0.5513 0.5513 0.5925 0.5925 0.5030 0.4469 0.0901 0.3764 0.3764 0.3396 0.3028 0.2984 0.2535 0.2535 0.2653 0.2637 0.2466 0.2356 0.2356 0.2369 0.1582 0.1659 0.1692 0.1799 0.1873 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.32485541 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399842.42118126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49769184 PAW double counting = 62089.64891806 -60469.08909958 entropy T*S EENTRO = 0.00185473 eigenvalues EBANDS = -2651.99255993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25787296 eV energy without entropy = -417.25972769 energy(sigma->0) = -417.25849120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11613 total energy-change (2. order) :-0.4991772E-01 (-0.2850357E-03) number of electron 674.0000012 magnetization 0.1121591 augmentation part 200.1699302 magnetization 0.0955121 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.292012 electrons x Angstroem Tr[quadrupol] -14399.412740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002495 eV added-field ion interaction 23.560096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18331E-01 rms(broyden)= 0.18330E-01 rms(prec ) = 0.22728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 24.1298 8.8243 3.1052 1.6942 1.6942 2.1216 1.7212 1.7212 1.5812 1.5812 0.9867 0.9867 0.7644 0.7644 0.7305 0.7305 0.6363 0.6363 0.5652 0.5652 0.4890 0.4890 0.0841 0.3703 0.3703 0.3590 0.3499 0.3058 0.2627 0.2627 0.1586 0.1658 0.1691 0.1787 0.1929 0.1879 0.2876 0.2648 0.2648 0.2364 0.2364 0.2465 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.20978937 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399843.30787432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45434064 PAW double counting = 62091.49927152 -60470.93757569 entropy T*S EENTRO = 0.00188706 eigenvalues EBANDS = -2652.99927702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30779068 eV energy without entropy = -417.30967773 energy(sigma->0) = -417.30841969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11595 total energy-change (2. order) :-0.5416359E-01 (-0.2148479E-03) number of electron 674.0000012 magnetization 0.0587180 augmentation part 200.1712937 magnetization 0.0498156 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.266451 electrons x Angstroem Tr[quadrupol] -14399.636197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002077 eV added-field ion interaction 22.292740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14366E-01 rms(broyden)= 0.14366E-01 rms(prec ) = 0.15143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 24.2210 8.9126 3.3995 2.5906 1.6926 1.6926 1.6343 1.6343 1.5912 1.5912 1.0052 1.0052 0.7656 0.7656 0.7895 0.7895 0.6738 0.6738 0.5593 0.5593 0.5455 0.5455 0.4841 0.0786 0.3731 0.3731 0.3443 0.3443 0.3068 0.2911 0.2583 0.2583 0.2647 0.2647 0.2471 0.2365 0.2365 0.2373 0.1587 0.1657 0.1690 0.1792 0.1928 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.94285063 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399847.34149953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40638828 PAW double counting = 62088.82396102 -60468.26859762 entropy T*S EENTRO = 0.00196621 eigenvalues EBANDS = -2647.69867103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36195426 eV energy without entropy = -417.36392048 energy(sigma->0) = -417.36260967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.4419230E-01 (-0.1052567E-03) number of electron 674.0000012 magnetization -0.0223990 augmentation part 200.1745498 magnetization -0.0224040 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.245237 electrons x Angstroem Tr[quadrupol] -14399.742898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001759 eV added-field ion interaction 20.517860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15041E-01 rms(broyden)= 0.15041E-01 rms(prec ) = 0.21005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 20.2390 8.3299 2.5882 2.5882 1.5810 1.5810 1.6768 1.4204 1.4204 1.1130 1.1130 0.8898 0.8898 0.7011 0.6826 0.6826 0.5209 0.5209 0.5490 0.5490 0.0683 0.4120 0.3875 0.3875 0.3391 0.3160 0.3160 0.1592 0.1681 0.1650 0.1813 0.1880 0.2180 0.2346 0.2346 0.2863 0.2368 0.2490 0.2749 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.16828806 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399850.01303829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36697239 PAW double counting = 62085.12965351 -60464.57565975 entropy T*S EENTRO = 0.00202776 eigenvalues EBANDS = -2643.25603801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40614656 eV energy without entropy = -417.40817432 energy(sigma->0) = -417.40682248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.3607149E-01 (-0.6508355E-04) number of electron 674.0000012 magnetization -0.0533187 augmentation part 200.1775992 magnetization -0.0375820 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.236724 electrons x Angstroem Tr[quadrupol] -14399.806159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001639 eV added-field ion interaction 20.511946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11339E-01 rms(broyden)= 0.11339E-01 rms(prec ) = 0.15773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 20.4251 9.8460 2.5840 2.5840 1.5891 1.5891 1.7070 1.4655 1.4655 1.1347 1.1347 0.9114 0.9114 0.7256 0.6846 0.6846 0.5971 0.5971 0.6025 0.5419 0.4859 0.0726 0.3758 0.3758 0.3613 0.3242 0.3242 0.1592 0.1681 0.1649 0.1821 0.1877 0.2258 0.2258 0.2184 0.2997 0.2368 0.2482 0.2834 0.2717 0.2638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.16249469 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399850.89028525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32951450 PAW double counting = 62084.34436631 -60463.79538685 entropy T*S EENTRO = 0.00203221 eigenvalues EBANDS = -2642.36660143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44221806 eV energy without entropy = -417.44425027 energy(sigma->0) = -417.44289546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11114 total energy-change (2. order) :-0.3612778E-01 (-0.5003776E-04) number of electron 674.0000012 magnetization -0.0344879 augmentation part 200.1771974 magnetization -0.0162545 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.231520 electrons x Angstroem Tr[quadrupol] -14399.815891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001568 eV added-field ion interaction 20.751787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86529E-02 rms(broyden)= 0.86527E-02 rms(prec ) = 0.11652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 20.4047 11.0350 2.5632 2.5632 1.6191 1.6191 1.7045 1.5124 1.5124 1.1560 1.1560 0.9639 0.9639 0.6459 0.6459 0.7056 0.6714 0.6714 0.6308 0.5120 0.0706 0.4595 0.4264 0.3867 0.3867 0.3607 0.1592 0.1681 0.1650 0.1812 0.1879 0.3203 0.2254 0.2254 0.2185 0.3008 0.3053 0.2368 0.2477 0.2771 0.2771 0.2634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.40240659 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399850.78829920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28980087 PAW double counting = 62084.29269966 -60463.74240540 entropy T*S EENTRO = 0.00209551 eigenvalues EBANDS = -2642.70629164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47834583 eV energy without entropy = -417.48044135 energy(sigma->0) = -417.47904434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9876 total energy-change (2. order) :-0.1356603E-01 (-0.2114281E-04) number of electron 674.0000012 magnetization 0.0038356 augmentation part 200.1757023 magnetization 0.0163773 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.226139 electrons x Angstroem Tr[quadrupol] -14399.847461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001496 eV added-field ion interaction 20.944163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91375E-02 rms(broyden)= 0.91374E-02 rms(prec ) = 0.12886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 20.4192 11.9192 2.5678 2.5678 1.6426 1.6426 1.7490 1.5049 1.5049 1.1983 1.1983 1.0534 1.0534 0.7615 0.7615 0.7131 0.7131 0.5410 0.5410 0.5842 0.5842 0.5106 0.0733 0.3721 0.3721 0.3593 0.3593 0.3221 0.3114 0.1597 0.1647 0.1681 0.1791 0.1880 0.2223 0.2223 0.2190 0.2883 0.2370 0.2475 0.2763 0.2629 0.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.59485487 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399851.27844254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27585220 PAW double counting = 62083.98291025 -60463.42730377 entropy T*S EENTRO = 0.00205689 eigenvalues EBANDS = -2642.41348754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49191187 eV energy without entropy = -417.49396876 energy(sigma->0) = -417.49259750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9407 total energy-change (2. order) :-0.4497101E-02 (-0.1263014E-04) number of electron 674.0000012 magnetization 0.0135441 augmentation part 200.1744781 magnetization 0.0169841 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.220627 electrons x Angstroem Tr[quadrupol] -14399.821341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001424 eV added-field ion interaction 19.117164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73205E-02 rms(broyden)= 0.73204E-02 rms(prec ) = 0.99319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 20.4046 12.1568 2.6045 2.6045 1.6317 1.6317 1.8387 1.5074 1.5074 1.2735 1.2735 1.0461 1.0461 0.7634 0.7634 0.5984 0.5984 0.7121 0.6922 0.6121 0.6121 0.4972 0.0741 0.3908 0.3908 0.3993 0.3665 0.3208 0.3036 0.3036 0.1594 0.1647 0.1681 0.1808 0.1880 0.2216 0.2216 0.2194 0.2901 0.2371 0.2467 0.2759 0.2600 0.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.76792765 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399852.53074958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27363514 PAW double counting = 62083.70666783 -60463.14456248 entropy T*S EENTRO = 0.00207727 eigenvalues EBANDS = -2639.34305257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49640897 eV energy without entropy = -417.49848624 energy(sigma->0) = -417.49710139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8095 total energy-change (2. order) :-0.1264024E-02 (-0.3870636E-05) number of electron 674.0000012 magnetization 0.0187537 augmentation part 200.1745235 magnetization 0.0196003 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.216340 electrons x Angstroem Tr[quadrupol] -14399.866253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001369 eV added-field ion interaction 18.745664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59839E-02 rms(broyden)= 0.59838E-02 rms(prec ) = 0.79699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2188 16.6404 6.5204 2.7763 1.6408 1.6408 1.9641 1.3849 1.3849 1.2141 1.2141 0.9771 0.9771 0.8122 0.6772 0.6772 0.6963 0.6656 0.6656 0.5038 0.5038 0.5200 0.0673 0.3866 0.3683 0.1577 0.1649 0.1682 0.1779 0.1913 0.3280 0.3165 0.2890 0.2890 0.2866 0.2641 0.2530 0.2530 0.2351 0.2524 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.39648237 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399853.50793104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27318328 PAW double counting = 62083.37132944 -60462.80754505 entropy T*S EENTRO = 0.00208148 eigenvalues EBANDS = -2637.99692124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49767299 eV energy without entropy = -417.49975447 energy(sigma->0) = -417.49836682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6894 total energy-change (2. order) : 0.6605690E-03 (-0.2046524E-05) number of electron 674.0000012 magnetization 0.0002062 augmentation part 200.1749294 magnetization 0.0005330 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.212031 electrons x Angstroem Tr[quadrupol] -14399.866835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001315 eV added-field ion interaction 17.107074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58073E-02 rms(broyden)= 0.58072E-02 rms(prec ) = 0.80367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2249 16.7396 6.8978 2.7503 2.1807 1.6268 1.6268 1.4131 1.4131 1.2934 1.2934 1.0056 1.0056 0.9272 0.6915 0.6915 0.7027 0.7027 0.6494 0.4655 0.4655 0.4976 0.4976 0.0687 0.3889 0.3717 0.1574 0.1648 0.1682 0.1775 0.1904 0.3191 0.3224 0.2896 0.2815 0.2815 0.2653 0.2537 0.2537 0.2526 0.2351 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.75794611 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399854.71762676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27576282 PAW double counting = 62083.02765474 -60462.46560004 entropy T*S EENTRO = 0.00209265 eigenvalues EBANDS = -2635.14888972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49701242 eV energy without entropy = -417.49910507 energy(sigma->0) = -417.49770997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7031 total energy-change (2. order) :-0.7744767E-03 (-0.1743550E-05) number of electron 674.0000012 magnetization -0.0012696 augmentation part 200.1754167 magnetization 0.0021665 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.209824 electrons x Angstroem Tr[quadrupol] -14399.795142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001288 eV added-field ion interaction 15.050914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38079E-02 rms(broyden)= 0.38078E-02 rms(prec ) = 0.52837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2406 16.7796 7.3498 3.0827 2.1924 1.6422 1.6422 1.8821 1.4696 1.2868 1.2868 0.9915 0.9915 0.9947 0.7816 0.6814 0.6814 0.7079 0.4752 0.4752 0.6083 0.5844 0.5597 0.0630 0.3865 0.3731 0.1581 0.1647 0.1686 0.1747 0.1885 0.3322 0.3241 0.2226 0.2920 0.2920 0.2785 0.2785 0.2370 0.2617 0.2544 0.2544 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.70181388 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399855.10088641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27393399 PAW double counting = 62083.42888633 -60462.87011728 entropy T*S EENTRO = 0.00207154 eigenvalues EBANDS = -2632.70513673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49778690 eV energy without entropy = -417.49985844 energy(sigma->0) = -417.49847741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7088 total energy-change (2. order) :-0.6585060E-03 (-0.1954435E-05) number of electron 674.0000012 magnetization -0.0013356 augmentation part 200.1754221 magnetization 0.0017519 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.207813 electrons x Angstroem Tr[quadrupol] -14399.753556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001263 eV added-field ion interaction 13.666559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22826E-02 rms(broyden)= 0.22824E-02 rms(prec ) = 0.30464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2365 16.7881 7.4049 3.1559 2.2247 1.6456 1.6456 2.0184 1.4019 1.4019 1.4229 1.0019 1.0019 1.0044 0.7672 0.7672 0.6785 0.6785 0.6248 0.6087 0.6087 0.4656 0.4656 0.0634 0.4754 0.3857 0.3679 0.1580 0.1647 0.1683 0.1754 0.1898 0.3215 0.3215 0.2959 0.2959 0.2153 0.2817 0.2704 0.2472 0.2472 0.2372 0.2495 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.31748288 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399855.54983678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27385257 PAW double counting = 62083.80817088 -60463.24988050 entropy T*S EENTRO = 0.00208790 eigenvalues EBANDS = -2630.87197012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49844541 eV energy without entropy = -417.50053330 energy(sigma->0) = -417.49914137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6321 total energy-change (2. order) :-0.1985380E-03 (-0.6394104E-06) number of electron 674.0000012 magnetization 0.0015809 augmentation part 200.1754157 magnetization 0.0043064 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.207230 electrons x Angstroem Tr[quadrupol] -14399.731337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001256 eV added-field ion interaction 13.009914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12410E-02 rms(broyden)= 0.12407E-02 rms(prec ) = 0.14188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2349 16.7887 7.4326 3.4882 1.6305 1.6305 2.2185 2.0616 1.4704 1.4704 1.3927 1.1621 1.0038 1.0038 0.7624 0.7624 0.6774 0.6774 0.7169 0.6328 0.6328 0.4703 0.4703 0.0634 0.5220 0.3839 0.3704 0.3704 0.1580 0.1647 0.1688 0.1747 0.1850 0.1976 0.3223 0.3223 0.2884 0.2884 0.2868 0.2703 0.2677 0.2361 0.2444 0.2444 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.66084505 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399855.71926499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27411686 PAW double counting = 62084.05775540 -60463.49925783 entropy T*S EENTRO = 0.00208461 eigenvalues EBANDS = -2630.04657082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49864395 eV energy without entropy = -417.50072856 energy(sigma->0) = -417.49933882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5785 total energy-change (2. order) :-0.4826590E-04 (-0.5610377E-06) number of electron 674.0000012 magnetization 0.0071349 augmentation part 200.1754016 magnetization 0.0088011 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.205876 electrons x Angstroem Tr[quadrupol] -14399.684618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001240 eV added-field ion interaction 11.696430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78670E-03 rms(broyden)= 0.78641E-03 rms(prec ) = 0.81804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0295 6.8218 6.8218 3.6326 2.0940 2.0940 1.8841 1.4052 1.4052 1.3770 1.0602 1.0602 0.8468 0.8468 0.8317 0.7054 0.7054 0.6022 0.6022 0.5691 0.5691 0.5148 0.0632 0.3866 0.3732 0.1565 0.1666 0.1666 0.1649 0.3466 0.1928 0.3210 0.3057 0.3057 0.2630 0.2630 0.2727 0.2367 0.2468 0.2468 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.34737796 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.00500669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27470885 PAW double counting = 62084.06522349 -60463.50568464 entropy T*S EENTRO = 0.00209137 eigenvalues EBANDS = -2628.44905033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49869221 eV energy without entropy = -417.50078358 energy(sigma->0) = -417.49938933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6354 total energy-change (2. order) : 0.4882653E-04 (-0.7509949E-06) number of electron 674.0000012 magnetization 0.0060720 augmentation part 200.1753151 magnetization 0.0062006 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.204760 electrons x Angstroem Tr[quadrupol] -14399.391950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001227 eV added-field ion interaction 5.523736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60772E-03 rms(broyden)= 0.60736E-03 rms(prec ) = 0.73754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0226 6.8052 6.8052 3.6309 2.1924 2.1924 1.9803 1.4408 1.4408 1.3710 0.9072 0.9072 0.9781 0.9781 0.7857 0.7274 0.7274 0.6135 0.6135 0.5854 0.5854 0.5284 0.0642 0.4319 0.3875 0.1575 0.1660 0.1660 0.1648 0.3635 0.1926 0.3254 0.3254 0.3049 0.3049 0.2613 0.2613 0.2721 0.2463 0.2463 0.2368 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.17469678 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.28149180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27532944 PAW double counting = 62084.02571429 -60463.46473801 entropy T*S EENTRO = 0.00209068 eigenvalues EBANDS = -2622.00189254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49864338 eV energy without entropy = -417.50073406 energy(sigma->0) = -417.49934028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3837 total energy-change (2. order) :-0.1260170E-03 (-0.1276151E-06) number of electron 674.0000012 magnetization 0.0035589 augmentation part 200.1753423 magnetization 0.0037327 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.204327 electrons x Angstroem Tr[quadrupol] -14399.240936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001221 eV added-field ion interaction 2.463883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62876E-03 rms(broyden)= 0.62844E-03 rms(prec ) = 0.80114E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0261 6.7820 6.7820 3.9947 2.3320 2.3320 1.3955 1.3955 1.7796 1.3834 1.1007 0.9380 0.9380 0.9758 0.9758 0.8073 0.0583 0.6622 0.6622 0.6086 0.5682 0.5682 0.5291 0.5291 0.3970 0.3791 0.1524 0.1672 0.1672 0.1651 0.3514 0.1916 0.3201 0.2917 0.2917 0.2357 0.2433 0.2433 0.2498 0.3029 0.2722 0.2874 0.2874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.11484960 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.29359821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27515521 PAW double counting = 62084.12011590 -60463.55940592 entropy T*S EENTRO = 0.00208928 eigenvalues EBANDS = -2618.92962304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49876940 eV energy without entropy = -417.50085869 energy(sigma->0) = -417.49946583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4117 total energy-change (2. order) :-0.1713480E-03 (-0.1449700E-06) number of electron 674.0000012 magnetization 0.0031506 augmentation part 200.1753593 magnetization 0.0036598 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.203011 electrons x Angstroem Tr[quadrupol] -14399.214489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001206 eV added-field ion interaction 1.842304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73700E-03 rms(broyden)= 0.73666E-03 rms(prec ) = 0.10413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0299 6.9524 6.5187 4.5806 2.3579 2.3579 1.3824 1.3824 1.7375 1.5052 1.2667 0.9348 0.9348 0.9948 0.9948 0.8029 0.6380 0.6380 0.6806 0.6226 0.6226 0.0544 0.5248 0.5248 0.4005 0.3871 0.1518 0.1672 0.1672 0.1650 0.3500 0.1917 0.3281 0.3134 0.3038 0.3038 0.2726 0.2726 0.2311 0.2735 0.2660 0.2369 0.2508 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49328638 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.28529271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27467737 PAW double counting = 62083.98757617 -60463.42642923 entropy T*S EENTRO = 0.00209272 eigenvalues EBANDS = -2618.31649923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49894075 eV energy without entropy = -417.50103347 energy(sigma->0) = -417.49963832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3461 total energy-change (2. order) :-0.1250299E-03 (-0.9341983E-07) number of electron 674.0000012 magnetization 0.0025184 augmentation part 200.1753746 magnetization 0.0029438 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.202194 electrons x Angstroem Tr[quadrupol] -14399.220222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001196 eV added-field ion interaction 1.834887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55357E-03 rms(broyden)= 0.55322E-03 rms(prec ) = 0.79924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0353 6.7385 6.7385 4.8407 2.3700 2.3700 1.4076 1.4076 1.8146 1.6028 1.3352 1.0337 1.0337 0.9626 0.9626 0.7243 0.7243 0.7637 0.0570 0.6754 0.5716 0.5716 0.5812 0.5207 0.5207 0.4076 0.3676 0.3676 0.1473 0.1642 0.1666 0.1666 0.1909 0.2036 0.3269 0.3146 0.3146 0.3022 0.2688 0.2688 0.2734 0.2362 0.2496 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48587865 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.33638164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27449046 PAW double counting = 62083.98706355 -60463.42581894 entropy T*S EENTRO = 0.00208964 eigenvalues EBANDS = -2618.25803528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49906578 eV energy without entropy = -417.50115542 energy(sigma->0) = -417.49976233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2657 total energy-change (2. order) :-0.1042819E-03 (-0.2586526E-07) number of electron 674.0000012 magnetization 0.0012444 augmentation part 200.1753857 magnetization 0.0017437 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.201906 electrons x Angstroem Tr[quadrupol] -14399.220071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001193 eV added-field ion interaction 1.832273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46453E-03 rms(broyden)= 0.46410E-03 rms(prec ) = 0.66643E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9732 6.7546 3.9363 3.9363 2.4156 2.0594 2.0594 1.7322 1.2916 1.2916 0.9301 0.9301 0.7938 0.7938 0.8358 0.0426 0.7352 0.6988 0.6491 0.5976 0.5976 0.5997 0.4649 0.3795 0.3795 0.1639 0.1639 0.1795 0.1849 0.1970 0.3524 0.3382 0.3244 0.3038 0.2923 0.2783 0.2699 0.2338 0.2508 0.2451 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48326760 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.30991873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27425177 PAW double counting = 62083.95990128 -60463.39872837 entropy T*S EENTRO = 0.00209165 eigenvalues EBANDS = -2618.28168305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49917006 eV energy without entropy = -417.50126171 energy(sigma->0) = -417.49986728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4388 total energy-change (2. order) :-0.1904859E-03 (-0.1723474E-06) number of electron 674.0000012 magnetization 0.0003178 augmentation part 200.1754030 magnetization 0.0008259 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.200641 electrons x Angstroem Tr[quadrupol] -14399.288516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001178 eV added-field ion interaction 3.018073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30812E-03 rms(broyden)= 0.30747E-03 rms(prec ) = 0.40663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9885 7.2943 3.9780 3.9780 2.7573 2.0444 2.0444 1.8453 1.3511 1.2548 0.9275 0.9275 0.8825 0.7823 0.7823 0.8017 0.6920 0.6115 0.6115 0.6551 0.5970 0.0374 0.4905 0.4281 0.3817 0.3494 0.3494 0.1639 0.1639 0.1795 0.1844 0.1968 0.3382 0.3253 0.3049 0.2923 0.2783 0.2696 0.2338 0.2508 0.2452 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.66908312 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.37333155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27397864 PAW double counting = 62083.99011117 -60463.42900907 entropy T*S EENTRO = 0.00208762 eigenvalues EBANDS = -2619.40392825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49936055 eV energy without entropy = -417.50144817 energy(sigma->0) = -417.50005642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3298 total energy-change (2. order) :-0.1368364E-03 (-0.7305893E-07) number of electron 674.0000012 magnetization -0.0002002 augmentation part 200.1754173 magnetization 0.0003766 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.200201 electrons x Angstroem Tr[quadrupol] -14399.318047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001173 eV added-field ion interaction 3.608779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23686E-03 rms(broyden)= 0.23602E-03 rms(prec ) = 0.29981E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 7.3874 3.9887 3.7693 3.2401 2.1994 2.1994 1.9217 1.4425 1.2322 0.9979 0.9359 0.9359 0.7944 0.7944 0.8284 0.6903 0.6687 0.6325 0.6325 0.6039 0.0442 0.5177 0.4411 0.3856 0.1638 0.1638 0.1783 0.1834 0.1971 0.3535 0.3535 0.3400 0.3252 0.2335 0.3060 0.2449 0.2452 0.2533 0.2656 0.2744 0.2929 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.25979419 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.32088129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27376465 PAW double counting = 62083.99127348 -60463.43013666 entropy T*S EENTRO = 0.00209285 eigenvalues EBANDS = -2620.04705238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49949738 eV energy without entropy = -417.50159024 energy(sigma->0) = -417.50019500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2965 total energy-change (2. order) :-0.8307427E-04 (-0.4354007E-07) number of electron 674.0000012 magnetization 0.0008214 augmentation part 200.1754310 magnetization 0.0014380 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.199948 electrons x Angstroem Tr[quadrupol] -14399.347575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001170 eV added-field ion interaction 4.200783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17682E-03 rms(broyden)= 0.17570E-03 rms(prec ) = 0.20785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 7.6762 4.2359 4.2359 3.6248 2.1294 2.1294 1.9205 1.4512 1.2084 1.2084 0.9511 0.9511 0.8424 0.7965 0.7965 0.6980 0.6980 0.6873 0.6131 0.5501 0.5501 0.0428 0.4886 0.4331 0.3838 0.3520 0.3520 0.1640 0.1640 0.1777 0.1823 0.1948 0.2020 0.3399 0.3255 0.3059 0.2923 0.2830 0.2717 0.2351 0.2454 0.2513 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.85180117 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.29094236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27359806 PAW double counting = 62083.97304765 -60463.41197910 entropy T*S EENTRO = 0.00208897 eigenvalues EBANDS = -2620.66884263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49958046 eV energy without entropy = -417.50166942 energy(sigma->0) = -417.50027678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2869 total energy-change (2. order) :-0.6923552E-04 (-0.3110110E-07) number of electron 674.0000012 magnetization 0.0009662 augmentation part 200.1754182 magnetization 0.0012014 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.199525 electrons x Angstroem Tr[quadrupol] -14399.377891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001165 eV added-field ion interaction 4.787212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97989E-04 rms(broyden)= 0.95967E-04 rms(prec ) = 0.10603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0314 8.0113 4.2989 4.2989 3.8756 2.1122 2.1122 1.9218 1.5317 1.2864 1.2864 0.9515 0.9515 0.8077 0.8077 0.8428 0.7012 0.6785 0.6785 0.6219 0.6219 0.6196 0.0360 0.5553 0.4510 0.3990 0.3852 0.1639 0.1639 0.1741 0.1828 0.1833 0.1942 0.3446 0.3446 0.3290 0.3237 0.3083 0.2868 0.2868 0.2716 0.2344 0.2457 0.2507 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.43823518 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.27963724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27356020 PAW double counting = 62083.96921047 -60463.40803025 entropy T*S EENTRO = 0.00209067 eigenvalues EBANDS = -2621.26672649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49964969 eV energy without entropy = -417.50174036 energy(sigma->0) = -417.50034658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2821 total energy-change (2. order) :-0.4366408E-04 (-0.3112981E-07) number of electron 674.0000012 magnetization 0.0008490 augmentation part 200.1754152 magnetization 0.0009402 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.199185 electrons x Angstroem Tr[quadrupol] -14399.407802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001161 eV added-field ion interaction 5.373346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96375E-04 rms(broyden)= 0.94321E-04 rms(prec ) = 0.12086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9800 6.4636 4.6571 3.0590 3.0590 1.9828 1.6640 1.6640 1.5285 1.2342 1.1032 1.0215 0.9153 0.8284 0.7602 0.7602 0.0383 0.6697 0.6231 0.6004 0.6004 0.5478 0.4982 0.4431 0.3807 0.1647 0.1706 0.1770 0.1847 0.1954 0.3524 0.3372 0.3280 0.3108 0.3108 0.2914 0.2361 0.2760 0.2509 0.2509 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.02437297 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.26692872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27353047 PAW double counting = 62083.95879031 -60463.39753068 entropy T*S EENTRO = 0.00208989 eigenvalues EBANDS = -2621.86566537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49969336 eV energy without entropy = -417.50178324 energy(sigma->0) = -417.50038999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2614 total energy-change (2. order) :-0.2901527E-04 (-0.1877579E-07) number of electron 674.0000012 magnetization 0.0006267 augmentation part 200.1754102 magnetization 0.0006834 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.198985 electrons x Angstroem Tr[quadrupol] -14399.437314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001158 eV added-field ion interaction 5.961632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78941E-04 rms(broyden)= 0.76421E-04 rms(prec ) = 0.98236E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0180 6.6343 5.8716 3.0812 3.0812 2.2841 1.6557 1.6557 1.5405 1.3828 1.1071 1.0353 1.0353 0.8234 0.8234 0.7590 0.0386 0.6738 0.6738 0.6109 0.6109 0.5669 0.4996 0.4504 0.1647 0.1699 0.1764 0.1847 0.1923 0.3750 0.3750 0.3496 0.3496 0.3279 0.3126 0.2354 0.2506 0.2506 0.2621 0.2871 0.2759 0.3017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.61266164 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.25423656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27351893 PAW double counting = 62083.95896192 -60463.39767363 entropy T*S EENTRO = 0.00209030 eigenvalues EBANDS = -2622.46669275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49972237 eV energy without entropy = -417.50181268 energy(sigma->0) = -417.50041914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2792 total energy-change (2. order) :-0.2332547E-04 (-0.3061042E-07) number of electron 674.0000012 magnetization 0.0002897 augmentation part 200.1754104 magnetization 0.0003292 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.198790 electrons x Angstroem Tr[quadrupol] -14399.467048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001156 eV added-field ion interaction 6.548915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61988E-04 rms(broyden)= 0.58745E-04 rms(prec ) = 0.71927E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0304 6.8313 6.3762 3.0778 3.0778 2.4060 1.6908 1.6908 1.5543 1.5015 1.1212 1.1212 1.0375 0.8374 0.8374 0.7528 0.6948 0.6948 0.0453 0.6117 0.5865 0.5286 0.5286 0.4477 0.4477 0.1647 0.1697 0.1760 0.1847 0.1903 0.3781 0.3585 0.3585 0.3343 0.3282 0.3098 0.2954 0.2326 0.2760 0.2658 0.2502 0.2502 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.19994629 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.24427495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27349086 PAW double counting = 62083.95612466 -60463.39484804 entropy T*S EENTRO = 0.00209013 eigenvalues EBANDS = -2623.06392242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49974570 eV energy without entropy = -417.50183583 energy(sigma->0) = -417.50044241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2590 total energy-change (2. order) :-0.1322426E-04 (-0.2172301E-07) number of electron 674.0000012 magnetization 0.0002905 augmentation part 200.1754110 magnetization 0.0003549 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.198705 electrons x Angstroem Tr[quadrupol] -14399.496549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001155 eV added-field ion interaction 7.138986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45113E-04 rms(broyden)= 0.40540E-04 rms(prec ) = 0.50695E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0504 7.5672 6.3356 3.1741 3.1741 2.4273 1.7496 1.7496 1.6221 1.4875 1.1367 1.1367 1.0938 0.8751 0.8751 0.7417 0.7417 0.6912 0.6912 0.0486 0.6377 0.6070 0.5825 0.5064 0.4623 0.3940 0.3814 0.1647 0.1684 0.1760 0.1831 0.1902 0.2048 0.3556 0.3354 0.3294 0.3103 0.2953 0.2620 0.2446 0.2507 0.2507 0.2816 0.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.79001891 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.23353206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27346880 PAW double counting = 62083.95733450 -60463.39607225 entropy T*S EENTRO = 0.00209032 eigenvalues EBANDS = -2623.66471492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49975892 eV energy without entropy = -417.50184924 energy(sigma->0) = -417.50045570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2552 total energy-change (2. order) :-0.6903778E-05 (-0.1968216E-07) number of electron 674.0000012 magnetization 0.0002905 augmentation part 200.1754110 magnetization 0.0003549 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.198687 electrons x Angstroem Tr[quadrupol] -14399.555728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001155 eV added-field ion interaction 8.323937 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.97497000 Ewald energy TEWEN = 350023.82101446 -Hartree energ DENC = -399856.21850909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27345847 PAW double counting = 62083.95536052 -60463.39410223 entropy T*S EENTRO = 0.00209032 eigenvalues EBANDS = -2624.86468159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49976583 eV energy without entropy = -417.50185615 energy(sigma->0) = -417.50046260 -------------------------------------------------------------------------------------------------------- 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 -74.0041 2 -74.0019 3 -74.0054 4 -73.9992 5 -74.0014 6 -73.9829 7 -74.0010 8 -74.0012 9 -73.9831 10 -73.9990 11 -74.0000 12 -73.9994 13 -73.9837 14 -73.9969 15 -73.9991 16 -73.9850 17 -74.5086 18 -74.5023 19 -74.5103 20 -74.4944 21 -74.5061 22 -74.4959 23 -74.5030 24 -74.4749 25 -74.5091 26 -74.5124 27 -74.4958 28 -74.4808 29 -74.5233 30 -74.5157 31 -74.4763 32 -74.5180 33 -74.4801 34 -74.4685 35 -74.4959 36 -74.4818 37 -74.4778 38 -74.4841 39 -74.4849 40 -74.4783 41 -74.4818 42 -74.4914 43 -74.4892 44 -74.4853 45 -74.4840 46 -74.4890 47 -74.4860 48 -74.4765 49 -74.0299 50 -73.9528 51 -74.2747 52 -73.9614 53 -73.9618 54 -73.9795 55 -73.9558 56 -73.9933 57 -73.9547 58 -73.9586 59 -73.9746 60 -73.9878 61 -73.9890 62 -73.9731 63 -73.9962 64 -73.9876 65 -41.3859 66 -41.2161 67 -40.0651 68 -40.7653 69 -78.0166 70 -77.2792 71 -75.9015 72 -75.9679 73 -94.2312 E-fermi : -0.3183 XC(G=0): -5.1566 alpha+bet : -5.3715 Fermi energy: -0.3182834472 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0652 1.00000 2 -22.4516 1.00000 3 -21.6413 1.00000 4 -20.4422 1.00000 5 -10.2964 1.00000 6 -10.0499 1.00000 7 -9.9374 1.00000 8 -9.6390 1.00000 9 -8.5863 1.00000 10 -8.1076 1.00000 11 -8.1026 1.00000 12 -8.1004 1.00000 13 -8.0970 1.00000 14 -8.0914 1.00000 15 -8.0901 1.00000 16 -7.6812 1.00000 17 -7.4547 1.00000 18 -7.4074 1.00000 19 -7.1815 1.00000 20 -7.1671 1.00000 21 -7.1636 1.00000 22 -7.0812 1.00000 23 -7.0248 1.00000 24 -7.0220 1.00000 25 -7.0208 1.00000 26 -7.0153 1.00000 27 -7.0141 1.00000 28 -7.0118 1.00000 29 -7.0102 1.00000 30 -7.0087 1.00000 31 -6.7853 1.00000 32 -6.5623 1.00000 33 -6.5591 1.00000 34 -6.5501 1.00000 35 -6.2748 1.00000 36 -6.2671 1.00000 37 -6.2661 1.00000 38 -6.2588 1.00000 39 -6.2575 1.00000 40 -6.2556 1.00000 41 -6.2534 1.00000 42 -6.2502 1.00000 43 -6.2489 1.00000 44 -6.2484 1.00000 45 -6.2472 1.00000 46 -6.2460 1.00000 47 -6.2453 1.00000 48 -6.2430 1.00000 49 -6.2400 1.00000 50 -6.1739 1.00000 51 -6.1635 1.00000 52 -6.1606 1.00000 53 -6.1382 1.00000 54 -6.1102 1.00000 55 -6.1001 1.00000 56 -6.0958 1.00000 57 -6.0942 1.00000 58 -6.0911 1.00000 59 -6.0871 1.00000 60 -6.0490 1.00000 61 -5.9386 1.00000 62 -5.9025 1.00000 63 -5.8988 1.00000 64 -5.8979 1.00000 65 -5.8924 1.00000 66 -5.8854 1.00000 67 -5.8085 1.00000 68 -5.7767 1.00000 69 -5.7737 1.00000 70 -5.7709 1.00000 71 -5.7686 1.00000 72 -5.7673 1.00000 73 -5.7186 1.00000 74 -5.4306 1.00000 75 -5.4240 1.00000 76 -5.4220 1.00000 77 -5.4208 1.00000 78 -5.4195 1.00000 79 -5.4174 1.00000 80 -5.3594 1.00000 81 -5.3395 1.00000 82 -5.3350 1.00000 83 -5.2788 1.00000 84 -5.2689 1.00000 85 -5.2661 1.00000 86 -5.2657 1.00000 87 -5.2641 1.00000 88 -5.2428 1.00000 89 -5.2303 1.00000 90 -5.2299 1.00000 91 -5.2262 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-.150E+01 -.292E-04 0.728E-04 -.770E-03 ----------------------------------------------------------------------------------------------- -.157E+02 0.104E+01 0.322E+02 0.213E-12 -.398E-12 0.102E-10 0.157E+02 -.104E+01 -.323E+02 -.100E-03 0.213E-03 0.122E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.07947 6.39822 29.05016 -0.005776 0.005412 -0.170413 9.69390 8.79813 29.04953 -0.000668 -0.003552 -0.170012 8.30835 6.39833 29.04990 0.003816 0.005097 -0.170705 6.92213 8.79874 29.04845 -0.001478 0.003106 -0.196840 12.46559 3.99749 29.05199 -0.009123 -0.003111 -0.163888 11.07961 1.59745 29.04977 -0.019542 -0.005886 -0.197646 9.69408 3.99741 29.04917 -0.002082 -0.002116 -0.195717 2.76471 1.59757 0.00002 -0.008465 -0.001310 -0.166493 15.23696 8.79897 29.04848 -0.002115 0.020193 -0.190414 13.85104 6.39814 29.05056 -0.004123 0.013712 -0.165981 12.46550 8.79833 29.04910 0.000107 0.003877 -0.192720 5.53609 6.39833 29.04963 0.001838 0.011163 -0.166269 8.30837 1.59680 29.04951 0.015672 -0.006035 -0.196684 6.92220 3.99728 29.04956 0.009407 -0.000811 -0.164418 5.53615 1.59689 29.05159 0.007848 -0.005765 -0.166154 4.15003 3.99734 29.05181 -0.001746 0.001534 -0.183770 12.46557 7.19725 2.26990 -0.005635 -0.021768 0.151686 11.08045 4.79755 2.27012 0.012374 0.008299 0.144151 9.69428 7.19760 2.27087 0.001825 -0.007194 0.188837 13.85280 4.79664 2.27417 0.042408 -0.038156 0.254763 11.07954 9.59790 2.27012 -0.016605 -0.005773 0.147701 4.15087 2.39839 2.27539 -0.020172 0.041717 0.234351 8.30903 9.59859 2.26945 0.017486 0.000112 0.137457 12.46896 2.39859 2.27363 0.073467 0.035506 0.200664 8.30845 4.79729 2.26808 0.008244 0.015144 0.134826 6.92263 7.19821 2.26801 0.014080 -0.000940 0.140060 5.53581 4.79696 2.27063 -0.048556 -0.027962 0.217312 15.23725 7.19675 2.26872 -0.000704 -0.064236 0.170084 9.69491 2.39691 2.26975 0.019339 -0.025756 0.141425 13.85166 9.59874 2.26951 0.015806 0.011478 0.141535 6.92079 2.39753 2.27012 -0.053731 0.017906 0.163845 16.62382 9.59960 2.26824 -0.001313 0.013306 0.131657 5.52681 3.19578 4.54139 -0.008386 0.000598 0.001653 4.15268 5.58736 4.54486 0.001309 0.000205 0.009462 2.77863 3.19969 4.55994 0.006454 0.006154 0.017950 12.46590 5.59359 4.52960 0.002930 -0.002342 0.024614 6.92745 0.79387 4.52316 0.000512 0.006825 0.023267 11.08407 7.99326 4.52662 0.005930 0.006788 0.016958 4.15147 0.78835 4.52825 0.001319 0.009150 0.026038 13.85663 7.99532 4.52036 0.001867 0.001153 0.025071 9.69591 5.58987 4.52903 0.002074 -0.005745 0.012960 8.31451 3.18626 4.51482 -0.002331 0.000496 0.026142 6.92742 5.59827 4.51925 -0.005704 -0.005254 0.025709 11.08583 3.18992 4.52289 -0.002757 0.000794 0.028104 8.30859 7.99427 4.52625 -0.005040 0.004975 0.018834 1.37979 0.79555 4.52288 -0.002362 0.004076 0.021270 5.53514 7.99925 4.51607 -0.004066 -0.001073 0.027405 9.69703 0.79258 4.53176 0.000662 0.004721 0.018445 6.94544 3.98475 6.78074 0.008721 0.007584 -0.013398 5.54688 1.56442 6.82083 -0.004984 0.020796 -0.000497 4.14689 3.98335 6.89137 0.015792 -0.011013 -0.089692 8.31496 1.58253 6.83821 -0.001726 0.013384 -0.006671 5.55117 6.40949 6.81077 -0.001992 -0.024478 0.010623 15.24086 8.79033 6.83102 0.002313 0.008241 -0.019954 13.84274 6.40464 6.82350 0.005646 -0.008807 -0.006527 12.47058 8.78640 6.82952 -0.002442 0.001284 -0.019920 2.75909 1.56593 6.82647 0.006457 0.014007 -0.002057 12.44697 3.98912 6.82912 0.012798 -0.001104 -0.010645 11.08187 1.58547 6.83260 -0.009106 -0.001701 -0.014308 9.70189 3.98602 6.83185 -0.021976 0.005449 -0.005605 9.69772 8.78136 6.83117 -0.004544 0.001856 -0.019391 8.31739 6.39075 6.83860 -0.017480 -0.018643 0.013361 6.92597 8.78735 6.82768 -0.000005 -0.002013 -0.021264 11.07951 6.38907 6.83346 -0.002622 0.001462 -0.019742 7.31895 3.40905 9.53694 0.115486 -0.192171 -0.077875 7.29147 4.92340 9.22601 0.240174 0.384222 -0.424239 5.20724 4.18273 9.37815 -0.121085 -0.002879 -0.085200 3.84976 5.00198 9.30880 -0.049458 0.063357 0.054333 6.83727 4.23380 9.75318 -0.546548 -0.097828 -1.117189 4.23562 4.12066 9.13900 -0.110417 -0.105827 -0.005419 8.52749 4.43438 11.73744 0.935847 0.463227 0.133568 6.46145 5.68872 12.42666 0.295893 0.371583 -0.407753 7.10102 4.48955 11.91772 -0.779035 -0.908702 1.989350 ----------------------------------------------------------------------------------- total drift: 0.000655 0.000381 -0.000564 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1658328238 eV energy without entropy= -455.1679231474 energy(sigma->0) = -455.16652960 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.797 5 0.376 0.217 7.203 7.796 6 0.376 0.216 7.206 7.798 7 0.376 0.217 7.204 7.796 8 0.376 0.217 7.203 7.796 9 0.376 0.216 7.206 7.798 10 0.376 0.217 7.204 7.796 11 0.376 0.216 7.204 7.797 12 0.376 0.217 7.204 7.796 13 0.376 0.216 7.205 7.798 14 0.376 0.217 7.204 7.796 15 0.376 0.217 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.367 0.276 7.198 7.841 18 0.367 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 7.842 26 0.367 0.276 7.198 7.842 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 0.272 7.198 7.836 37 0.365 0.272 7.199 7.836 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 7.837 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 7.197 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 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.236 7.169 7.759 52 0.376 0.215 7.204 7.795 53 0.376 0.215 7.212 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 7.791 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 1.153 0.620 0.353 2.126 66 1.153 0.639 0.353 2.145 67 1.138 0.706 0.335 2.179 68 1.169 0.625 0.350 2.144 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.787 71 0.154 0.627 0.000 0.781 72 0.155 0.623 0.000 0.778 73 0.524 0.694 0.117 1.335 -------------------------------------------------- tot 29.46 21.52 462.36 513.35 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): 7062.499 User time (sec): 5536.220 System time (sec): 1526.279 Elapsed time (sec): 7078.070 Maximum memory used (kb): 218376. Average memory used (kb): N/A Minor page faults: 284979 Major page faults: 10 Voluntary context switches: 3421