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 2024.09.17 00:26:34 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 0.660 0.662 0.002- 3 2.77 10 2.77 11 2.77 7 2.77 2 2.77 5 2.77 17 2.78 19 2.78 18 2.78 2 0.410 0.912 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 1 2.77 3 2.77 23 2.78 21 2.78 19 2.78 3 0.410 0.662 0.002- 1 2.77 7 2.77 14 2.77 12 2.77 2 2.77 4 2.77 19 2.78 25 2.78 26 2.78 4 0.160 0.912 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78 26 2.78 5 0.910 0.412 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.910 0.162 0.002- 5 2.77 8 2.77 7 2.77 9 2.77 13 2.77 4 2.77 29 2.78 24 2.78 32 2.78 7 0.660 0.412 0.002- 5 2.77 6 2.77 1 2.77 3 2.77 14 2.77 13 2.77 18 2.78 29 2.78 25 2.78 8 0.160 0.162 0.002- 4 2.77 6 2.77 2 2.77 5 2.77 16 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.78 32 2.78 28 2.78 10 0.910 0.662 0.002- 1 2.77 11 2.77 12 2.77 5 2.77 16 2.77 9 2.77 17 2.78 20 2.78 28 2.78 11 0.660 0.912 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78 17 2.78 12 0.160 0.662 0.002- 3 2.77 10 2.77 9 2.77 14 2.77 16 2.77 4 2.77 26 2.78 28 2.78 27 2.78 13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 11 2.77 7 2.77 15 2.77 29 2.78 30 2.78 31 2.78 14 0.410 0.412 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.78 25 2.78 27 2.78 15 0.410 0.162 0.002- 2 2.77 11 2.77 16 2.77 14 2.77 8 2.77 13 2.77 31 2.78 22 2.78 21 2.78 16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.78 22 2.78 27 2.78 17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 19 2.77 18 2.77 21 2.77 20 2.77 28 2.77 10 2.78 1 2.78 11 2.78 18 0.743 0.495 0.080- 36 2.76 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 25 2.77 20 2.77 5 2.78 7 2.78 1 2.78 19 0.493 0.745 0.080- 38 2.76 45 2.76 21 2.77 41 2.77 23 2.77 17 2.77 25 2.77 18 2.77 26 2.77 3 2.78 1 2.78 2 2.78 20 0.993 0.495 0.080- 36 2.76 28 2.77 27 2.77 35 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.78 34 2.78 10 2.78 5 2.78 21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 17 2.77 31 2.77 30 2.77 22 2.77 11 2.78 2 2.78 15 2.78 22 0.243 0.245 0.080- 35 2.77 39 2.77 31 2.77 20 2.77 24 2.77 27 2.77 21 2.77 23 2.77 33 2.78 16 2.78 15 2.78 8 2.78 23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.77 4 2.78 2 2.78 8 2.78 24 0.993 0.245 0.080- 44 2.76 46 2.77 35 2.77 22 2.77 18 2.77 23 2.77 20 2.77 29 2.77 32 2.77 5 2.78 8 2.78 6 2.78 25 0.493 0.495 0.080- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77 14 2.78 3 2.78 7 2.78 43 2.78 26 0.243 0.745 0.080- 45 2.76 47 2.77 27 2.77 25 2.77 28 2.77 32 2.77 19 2.77 23 2.77 12 2.78 3 2.78 4 2.78 43 2.78 27 0.243 0.495 0.080- 28 2.77 20 2.77 26 2.77 25 2.77 22 2.77 31 2.77 34 2.77 43 2.77 33 2.78 16 2.78 12 2.78 14 2.78 28 0.993 0.745 0.080- 40 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77 30 2.77 12 2.78 10 2.78 9 2.78 34 2.78 29 0.743 0.245 0.080- 44 2.76 42 2.76 48 2.77 18 2.77 30 2.77 31 2.77 25 2.77 24 2.77 32 2.77 13 2.78 7 2.78 6 2.78 30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.77 17 2.77 32 2.77 21 2.77 29 2.77 31 2.77 28 2.77 9 2.78 11 2.78 13 2.78 31 0.493 0.245 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77 33 2.77 15 2.78 14 2.78 13 2.78 32 0.993 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.77 9 2.78 4 2.78 6 2.78 47 2.78 33 0.327 0.328 0.158- 34 2.77 43 2.77 42 2.77 35 2.77 37 2.77 31 2.77 22 2.78 39 2.78 27 2.78 51 2.80 49 2.80 50 2.80 34 0.077 0.578 0.158- 43 2.76 47 2.76 33 2.77 35 2.77 27 2.77 40 2.78 20 2.78 36 2.78 28 2.78 55 2.79 53 2.80 51 2.81 35 0.077 0.328 0.158- 22 2.77 24 2.77 36 2.77 20 2.77 34 2.77 33 2.77 39 2.77 44 2.78 46 2.78 51 2.79 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.76 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.77 40 2.77 48 2.77 42 2.77 33 2.77 39 2.78 38 2.78 50 2.80 52 2.81 56 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 23 2.76 21 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 37 2.78 33 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.828 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78 36 2.78 55 2.80 54 2.80 56 2.81 41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.77 36 2.77 44 2.77 19 2.77 38 2.77 43 2.77 45 2.77 62 2.80 64 2.81 60 2.82 42 0.577 0.328 0.158- 31 2.76 29 2.76 41 2.77 25 2.77 33 2.77 44 2.77 37 2.77 48 2.77 43 2.77 49 2.80 60 2.82 52 2.82 43 0.326 0.578 0.158- 47 2.76 34 2.76 33 2.77 45 2.77 42 2.77 41 2.77 27 2.77 25 2.78 26 2.78 62 2.81 53 2.81 49 2.81 44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 46 2.77 18 2.77 36 2.77 42 2.77 41 2.77 35 2.78 58 2.80 59 2.81 60 2.81 45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 43 2.77 47 2.77 39 2.77 38 2.77 46 2.77 41 2.77 63 2.80 61 2.80 62 2.81 46 0.076 0.078 0.158- 32 2.76 23 2.76 24 2.77 48 2.77 44 2.77 45 2.77 39 2.77 35 2.78 47 2.78 57 2.80 59 2.81 63 2.81 47 0.077 0.827 0.158- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 48 2.78 32 2.78 54 2.80 63 2.80 53 2.81 48 0.827 0.078 0.158- 32 2.76 30 2.76 29 2.77 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77 47 2.78 54 2.80 59 2.81 52 2.81 49 0.413 0.409 0.237- 52 2.76 60 2.76 50 2.78 62 2.79 42 2.80 33 2.80 51 2.80 53 2.80 43 2.81 50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 39 2.80 37 2.80 33 2.80 51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.78 35 2.79 55 2.80 33 2.80 53 2.80 49 2.80 34 2.81 52 0.661 0.160 0.237- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.81 48 2.81 42 2.82 53 0.159 0.662 0.238- 68 2.53 63 2.77 54 2.78 55 2.79 62 2.80 51 2.80 34 2.80 49 2.80 47 2.81 43 2.81 54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.78 55 2.78 63 2.79 40 2.80 47 2.80 48 2.80 55 0.908 0.661 0.237- 64 2.75 56 2.76 58 2.77 54 2.78 36 2.79 53 2.79 34 2.79 40 2.80 51 2.80 56 0.660 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.160 0.159 0.237- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.910 0.410 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.80 36 2.81 59 0.911 0.160 0.237- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.81 46 2.81 44 2.81 60 0.661 0.410 0.238- 65 2.69 58 2.76 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 42 2.82 41 2.82 61 0.411 0.910 0.237- 62 2.76 50 2.76 63 2.76 56 2.77 64 2.77 57 2.77 38 2.80 45 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.33 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.80 41 2.80 43 2.81 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 53 2.77 62 2.78 54 2.79 45 2.80 47 2.80 46 2.81 64 0.660 0.660 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.81 36 2.81 38 2.81 65 0.593 0.340 0.318- 71 1.48 66 2.25 60 2.69 66 0.448 0.571 0.312- 69 0.88 65 2.25 62 2.33 67 0.250 0.514 0.325- 70 1.00 72 1.44 68 1.48 68 0.133 0.659 0.324- 70 0.99 67 1.48 53 2.53 69 0.446 0.553 0.341- 66 0.88 70 0.151 0.567 0.314- 68 0.99 67 1.00 71 0.618 0.368 0.366- 65 1.48 72 0.324 0.484 0.368- 67 1.44 73 0.475 0.452 0.384- 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.659735580 0.661995760 0.002015030 0.409733600 0.912004880 0.002009110 0.409751850 0.661984890 0.002025360 0.159740390 0.912011120 0.002019620 0.909732590 0.411979140 0.002018140 0.909739160 0.161994150 0.002011130 0.659754150 0.411988770 0.002011560 0.159731220 0.161981490 0.002006040 0.909730500 0.912008250 0.002024420 0.909726160 0.661993300 0.002021270 0.659722900 0.911993970 0.002021290 0.159737670 0.661991780 0.002014680 0.659752660 0.161983360 0.002012420 0.409756240 0.411982460 0.002026410 0.409740640 0.161984440 0.002021370 0.159737060 0.411977920 0.002021680 0.743080680 0.745299710 0.080131610 0.743078900 0.495299670 0.080132030 0.493062440 0.745337090 0.080136210 0.993138390 0.495326240 0.080151010 0.493068260 0.995293710 0.080136920 0.243082450 0.245336770 0.080142970 0.243095770 0.995303060 0.080118690 0.993117500 0.245332040 0.080134850 0.492998370 0.495347910 0.080157790 0.243059960 0.745247410 0.080156680 0.243032240 0.495342580 0.080187270 0.993156350 0.745208670 0.080162240 0.743063530 0.245320020 0.080127590 0.743085320 0.995287980 0.080134630 0.493014220 0.245330880 0.080147470 0.993136500 0.995186030 0.080154960 0.326745890 0.328221550 0.158215840 0.077075910 0.577944870 0.158301320 0.076863960 0.328128340 0.157884790 0.826700990 0.577604790 0.157649270 0.576848240 0.078124840 0.157718070 0.576691440 0.827776280 0.157748260 0.326599820 0.077898850 0.157695780 0.826547600 0.828089850 0.157672760 0.576764240 0.577598040 0.157762790 0.576604090 0.328221340 0.157772140 0.326321760 0.578136730 0.158328610 0.826758380 0.327691220 0.157748700 0.326601800 0.827915240 0.157724440 0.076369830 0.078011780 0.157619490 0.076926210 0.827371970 0.158096900 0.826670170 0.078257620 0.157669430 0.412740320 0.409015210 0.237316330 0.411146510 0.158932810 0.236898010 0.160141360 0.408739380 0.237263880 0.660782180 0.159896400 0.237254070 0.159415050 0.661664120 0.237658330 0.908837590 0.911847780 0.236811450 0.907949390 0.661204250 0.236596750 0.659926710 0.910489960 0.237041970 0.160468890 0.159487660 0.236910950 0.909711040 0.410161180 0.236963960 0.910537400 0.160322680 0.237150140 0.661195570 0.410089230 0.237571140 0.410574380 0.910101430 0.237068080 0.411937780 0.660878440 0.237274740 0.160748860 0.911265490 0.236957790 0.660298600 0.660362390 0.237159930 0.592610750 0.340314930 0.317934320 0.448423460 0.571274740 0.311893950 0.250077180 0.513532830 0.324708680 0.133212400 0.659386150 0.324265960 0.445718300 0.552894010 0.341054280 0.151434680 0.566901380 0.313897130 0.617684550 0.367547860 0.365818640 0.323646530 0.483960780 0.367785090 0.474761060 0.452399600 0.384324790 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) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 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 13.205631 0.970587 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 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) 0.65973558 0.66199576 0.00201503 0.40973360 0.91200488 0.00200911 0.40975185 0.66198489 0.00202536 0.15974039 0.91201112 0.00201962 0.90973259 0.41197914 0.00201814 0.90973916 0.16199415 0.00201113 0.65975415 0.41198877 0.00201156 0.15973122 0.16198149 0.00200604 0.90973050 0.91200825 0.00202442 0.90972616 0.66199330 0.00202127 0.65972290 0.91199397 0.00202129 0.15973767 0.66199178 0.00201468 0.65975266 0.16198336 0.00201242 0.40975624 0.41198246 0.00202641 0.40974064 0.16198444 0.00202137 0.15973706 0.41197792 0.00202168 0.74308068 0.74529971 0.08013161 0.74307890 0.49529967 0.08013203 0.49306244 0.74533709 0.08013621 0.99313839 0.49532624 0.08015101 0.49306826 0.99529371 0.08013692 0.24308245 0.24533677 0.08014297 0.24309577 0.99530306 0.08011869 0.99311750 0.24533204 0.08013485 0.49299837 0.49534791 0.08015779 0.24305996 0.74524741 0.08015668 0.24303224 0.49534258 0.08018727 0.99315635 0.74520867 0.08016224 0.74306353 0.24532002 0.08012759 0.74308532 0.99528798 0.08013463 0.49301422 0.24533088 0.08014747 0.99313650 0.99518603 0.08015496 0.32674589 0.32822155 0.15821584 0.07707591 0.57794487 0.15830132 0.07686396 0.32812834 0.15788479 0.82670099 0.57760479 0.15764927 0.57684824 0.07812484 0.15771807 0.57669144 0.82777628 0.15774826 0.32659982 0.07789885 0.15769578 0.82654760 0.82808985 0.15767276 0.57676424 0.57759804 0.15776279 0.57660409 0.32822134 0.15777214 0.32632176 0.57813673 0.15832861 0.82675838 0.32769122 0.15774870 0.32660180 0.82791524 0.15772444 0.07636983 0.07801178 0.15761949 0.07692621 0.82737197 0.15809690 0.82667017 0.07825762 0.15766943 0.41274032 0.40901521 0.23731633 0.41114651 0.15893281 0.23689801 0.16014136 0.40873938 0.23726388 0.66078218 0.15989640 0.23725407 0.15941505 0.66166412 0.23765833 0.90883759 0.91184778 0.23681145 0.90794939 0.66120425 0.23659675 0.65992671 0.91048996 0.23704197 0.16046889 0.15948766 0.23691095 0.90971104 0.41016118 0.23696396 0.91053740 0.16032268 0.23715014 0.66119557 0.41008923 0.23757114 0.41057438 0.91010143 0.23706808 0.41193778 0.66087844 0.23727474 0.16074886 0.91126549 0.23695779 0.66029860 0.66036239 0.23715993 0.59261075 0.34031493 0.31793432 0.44842346 0.57127474 0.31189395 0.25007718 0.51353283 0.32470868 0.13321240 0.65938615 0.32426596 0.44571830 0.55289401 0.34105428 0.15143468 0.56690138 0.31389713 0.61768455 0.36754786 0.36581864 0.32364653 0.48396078 0.36778509 0.47476106 0.45239960 0.38432479 position of ions in cartesian coordinates (Angst): 10.98416126 6.35617625 0.05854148 9.59832741 8.75664786 0.05836949 8.21255670 6.35607188 0.05884159 6.82671260 8.75670777 0.05867483 12.36989842 3.95563262 0.05863184 10.98419224 1.55539269 0.05842818 9.59846616 3.95572509 0.05844067 2.66885998 1.55527114 0.05828030 15.14176109 8.75668022 0.05881429 13.75576787 6.35615263 0.05872277 12.36987299 8.75654311 0.05872335 5.44071300 6.35613803 0.05853131 8.21255741 1.55528909 0.05846566 6.82672967 3.95566450 0.05887210 5.44070545 1.55529946 0.05872568 4.05476717 3.95562091 0.05873468 12.36999113 7.15602214 2.32801659 10.98410894 4.75563771 2.32802879 9.59827144 7.15638104 2.32815023 13.75664047 4.75589282 2.32858021 10.98395773 9.55634858 2.32817086 4.05504236 2.35560988 2.32834663 8.21258988 9.55643835 2.32764123 12.37057879 2.35556446 2.32811072 8.21175885 4.75610088 2.32877718 6.82602213 7.15551998 2.32874494 5.44038013 4.75604971 2.32963365 15.14205009 7.15514801 2.32890647 9.59818911 2.35544905 2.32789980 13.75583979 9.55629356 2.32810433 6.82597794 2.35555332 2.32847736 16.52756674 9.55531468 2.32869497 5.44207800 3.15143109 4.59655186 4.05834069 5.54915859 4.59903526 2.67114564 3.15053613 4.58693405 12.36747282 5.54589329 4.58009163 6.82853908 0.75011848 4.58209044 10.98245514 7.94792391 4.58296753 4.05280743 0.74794863 4.58144286 13.75432334 7.95093466 4.58077407 9.59641196 5.54582848 4.58338966 8.21222939 3.15142907 4.58366130 6.82276775 5.55100074 4.59982810 10.98272598 3.14633911 4.58298031 8.21050694 7.94925814 4.58227550 1.27915889 0.74903293 4.57922645 5.43936737 7.94404191 4.59309636 9.59902558 0.75139337 4.58067733 6.84336506 3.92717434 6.89461192 5.43937564 1.52599913 6.88245872 4.04129692 3.92452595 6.89308812 8.21240264 1.53525107 6.89280312 5.43531978 6.35299199 6.90454785 15.13097193 8.75513946 6.87994394 13.73169494 6.34857654 6.87370639 12.36379521 8.74210230 6.88664110 2.66321403 1.53132654 6.88283466 12.35958173 3.93817741 6.88437473 10.98377653 1.53934401 6.88978370 9.60391703 3.93748658 6.90201477 9.59709738 8.73837182 6.88739966 8.23065834 6.34544826 6.89340363 6.83376005 8.74954858 6.88419547 10.98134890 6.34049339 6.89006813 8.45673381 3.26754612 9.23675903 8.13845784 5.48511509 9.06127171 5.61932339 4.93070405 9.43357053 5.13218584 6.33111998 9.42070845 8.00657337 5.30863185 9.90844964 4.82152982 5.44312412 9.11946892 8.88568885 3.52902408 10.62791405 6.27104818 4.64676694 10.68504416 7.77148188 4.34373113 11.16556235 -------------------------------------------------------------------------------------------------------- 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 4590 (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 : 9000 total energy-change (2. order) : 0.4241081E+04 (-0.2539333E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14349.546154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010878 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321582 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406625.26487845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.06248264 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00067573 eigenvalues EBANDS = 2478.35056210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4241.08134015 eV energy without entropy = 4241.08066442 energy(sigma->0) = 4241.08111491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4339426E+04 (-0.3937243E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14349.546154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010878 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321582 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406625.26487845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.06248264 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00132022 eigenvalues EBANDS = -1861.07579015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.34436760 eV energy without entropy = -98.34568783 energy(sigma->0) = -98.34480768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3246456E+03 (-0.3035784E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14349.546154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010878 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321582 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406625.26487845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.06248264 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00814469 eigenvalues EBANDS = -2185.72820294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.98995594 eV energy without entropy = -422.99810062 energy(sigma->0) = -422.99267083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8688618E+01 (-0.8564325E+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 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14349.546154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010878 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321582 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406625.26487845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.06248264 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00894958 eigenvalues EBANDS = -2194.41762613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.67857423 eV energy without entropy = -431.68752381 energy(sigma->0) = -431.68155742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.3029096E+00 (-0.3020536E+00) number of electron 674.0000011 magnetization 69.8780050 augmentation part 188.3281192 magnetization 53.5724135 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem Tr[quadrupol] -14349.546154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10039E+02 rms(broyden)= 0.10038E+02 rms(prec ) = 0.10119E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321582 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406625.26487845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.06248264 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00943863 eigenvalues EBANDS = -2194.72102477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.98148382 eV energy without entropy = -431.99092245 energy(sigma->0) = -431.98463003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9694 total energy-change (2. order) : 0.3695263E+02 (-0.1057638E+02) number of electron 674.0000012 magnetization 67.9461102 augmentation part 200.5104410 magnetization 51.5507601 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 1.211084 electrons x Angstroem Tr[quadrupol] -14336.311354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042910 eV added-field ion interaction 6.204414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82186E+01 rms(broyden)= 0.82174E+01 rms(prec ) = 0.92748E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7330 0.7330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.81384176 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -405780.03706981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.69393991 PAW double counting = 52106.12943824 -50398.47597800 entropy T*S EENTRO = 0.00475481 eigenvalues EBANDS = -2923.57513989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.02885437 eV energy without entropy = -395.03360918 energy(sigma->0) = -395.03043931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11721 total energy-change (2. order) :-0.5355193E+03 (-0.5341187E+02) number of electron 674.0000010 magnetization 66.6746813 augmentation part 180.1105599 magnetization 52.2186205 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -7.844486 electrons x Angstroem Tr[quadrupol] -14346.893597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.800270 eV added-field ion interaction -297.643552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17143E+02 rms(broyden)= 0.17143E+02 rms(prec ) = 0.23080E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4533 0.8278 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1054.20851628 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406581.82019366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.43035377 PAW double counting = 54877.83717636 -53191.30145971 entropy T*S EENTRO = 0.00129022 eigenvalues EBANDS = -2320.32123882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -930.54819695 eV energy without entropy = -930.54948717 energy(sigma->0) = -930.54862702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10003 total energy-change (2. order) : 0.4299183E+03 (-0.8308104E+01) number of electron 674.0000011 magnetization 63.2911180 augmentation part 193.0013916 magnetization 50.8208202 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.104438 electrons x Angstroem Tr[quadrupol] -14354.358907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035685 eV added-field ion interaction -32.020000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97726E+01 rms(broyden)= 0.97724E+01 rms(prec ) = 0.11092E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5496 1.2246 0.2635 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.59665268 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406532.79582878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.60776605 PAW double counting = 56552.33874939 -54885.91050455 entropy T*S EENTRO = -0.00352635 eigenvalues EBANDS = -2185.88055323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -500.62988618 eV energy without entropy = -500.62635983 energy(sigma->0) = -500.62871073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) :-0.7514053E+02 (-0.8208870E+01) number of electron 674.0000011 magnetization 60.0156912 augmentation part 195.3893828 magnetization 44.6584433 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -3.891498 electrons x Angstroem Tr[quadrupol] -14335.603353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.443039 eV added-field ion interaction -136.044392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11272E+02 rms(broyden)= 0.11271E+02 rms(prec ) = 0.15673E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7232 1.9304 0.5550 0.3011 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1217.16490701 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -405914.87507255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.40501054 PAW double counting = 60282.41031031 -58651.32657988 entropy T*S EENTRO = -0.00825539 eigenvalues EBANDS = -2745.95809528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -575.77041663 eV energy without entropy = -575.76216124 energy(sigma->0) = -575.76766483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10526 total energy-change (2. order) : 0.1702636E+03 (-0.5390623E+01) number of electron 674.0000011 magnetization 58.6422219 augmentation part 197.9697691 magnetization 45.6702688 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -4.368754 electrons x Angstroem Tr[quadrupol] -14381.475259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.558372 eV added-field ion interaction -191.833280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53461E+01 rms(broyden)= 0.53459E+01 rms(prec ) = 0.75253E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6690 1.8243 0.5713 0.5713 0.2690 0.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1161.26068568 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406863.02164230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.81367784 PAW double counting = 63242.69447421 -61623.61883581 entropy T*S EENTRO = -0.00615514 eigenvalues EBANDS = -1566.04633402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.50677094 eV energy without entropy = -405.50061580 energy(sigma->0) = -405.50471922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) : 0.3864830E+02 (-0.2484653E+01) number of electron 674.0000012 magnetization 57.3943205 augmentation part 199.7048246 magnetization 39.5626929 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -3.477132 electrons x Angstroem Tr[quadrupol] -14386.694177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.353713 eV added-field ion interaction -163.056390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31292E+01 rms(broyden)= 0.31289E+01 rms(prec ) = 0.33630E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6507 1.9201 0.6286 0.6286 0.1090 0.3815 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1190.24223456 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406884.04987323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 382.42697505 PAW double counting = 62641.32278721 -61016.80861607 entropy T*S EENTRO = 0.01678273 eigenvalues EBANDS = -1544.42611964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.85847079 eV energy without entropy = -366.87525352 energy(sigma->0) = -366.86406504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) : 0.2124188E+01 (-0.9924182E+00) number of electron 674.0000012 magnetization 56.2055015 augmentation part 201.3671203 magnetization 40.1954628 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -1.596360 electrons x Angstroem Tr[quadrupol] -14375.828386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.074554 eV added-field ion interaction -84.385512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23309E+01 rms(broyden)= 0.23305E+01 rms(prec ) = 0.27275E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6438 2.0393 0.5809 0.5809 0.5290 0.1090 0.4012 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1269.19227188 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406595.13339502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.15970425 PAW double counting = 62754.51312583 -61135.96115971 entropy T*S EENTRO = -0.00269132 eigenvalues EBANDS = -1899.91949779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.73428328 eV energy without entropy = -364.73159195 energy(sigma->0) = -364.73338617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) : 0.1230055E+01 (-0.4724991E+00) number of electron 674.0000012 magnetization 55.2594431 augmentation part 201.2494905 magnetization 39.2699179 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -1.099982 electrons x Angstroem Tr[quadrupol] -14371.183970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035398 eV added-field ion interaction -51.582488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17130E+01 rms(broyden)= 0.17129E+01 rms(prec ) = 0.18388E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6167 2.0487 0.6617 0.6617 0.4670 0.4670 0.1090 0.2741 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.03445202 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406505.67140517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.78377308 PAW double counting = 62892.68190632 -61276.12944853 entropy T*S EENTRO = -0.01482280 eigenvalues EBANDS = -2017.60604197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.50422844 eV energy without entropy = -363.48940564 energy(sigma->0) = -363.49928751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10316 total energy-change (2. order) :-0.1723282E+01 (-0.2040505E+00) number of electron 674.0000012 magnetization 54.3133225 augmentation part 201.0740193 magnetization 38.2686803 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.774575 electrons x Angstroem Tr[quadrupol] -14367.383956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017552 eV added-field ion interaction -36.322884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14854E+01 rms(broyden)= 0.14854E+01 rms(prec ) = 0.15363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5915 2.0184 0.7133 0.7133 0.4511 0.4511 0.1090 0.2707 0.2984 0.2984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.31190140 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406445.30754284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86002611 PAW double counting = 62811.40018986 -61194.63358110 entropy T*S EENTRO = -0.00843586 eigenvalues EBANDS = -2093.26742619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.22751001 eV energy without entropy = -365.21907415 energy(sigma->0) = -365.22469806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) :-0.4142437E+01 (-0.1128036E+00) number of electron 674.0000012 magnetization 52.1549827 augmentation part 200.9633426 magnetization 36.0137576 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.438510 electrons x Angstroem Tr[quadrupol] -14363.968298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005626 eV added-field ion interaction -17.946757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12852E+01 rms(broyden)= 0.12852E+01 rms(prec ) = 0.13812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6557 1.9354 0.9907 0.9907 0.6063 0.6063 0.1090 0.4426 0.3987 0.2627 0.2147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.69995518 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406380.58156156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.76088853 PAW double counting = 62577.83259332 -60959.67601092 entropy T*S EENTRO = 0.00009373 eigenvalues EBANDS = -2178.82326345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.36994656 eV energy without entropy = -369.37004030 energy(sigma->0) = -369.36997781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11342 total energy-change (2. order) :-0.7765972E+01 (-0.2307998E+00) number of electron 674.0000012 magnetization 50.0755602 augmentation part 201.0395767 magnetization 34.1321500 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.157636 electrons x Angstroem Tr[quadrupol] -14357.225212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000727 eV added-field ion interaction 10.684457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13790E+01 rms(broyden)= 0.13771E+01 rms(prec ) = 0.15899E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6530 1.8456 1.0934 1.0934 0.7533 0.6134 0.6134 0.1090 0.3461 0.2805 0.2392 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.33606811 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406247.11867550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.28478785 PAW double counting = 62242.45220807 -60622.76096556 entropy T*S EENTRO = 0.00087181 eigenvalues EBANDS = -2344.74757187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.13591850 eV energy without entropy = -377.13679031 energy(sigma->0) = -377.13620910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.3831903E+01 (-0.1337618E+00) number of electron 674.0000012 magnetization 48.3608842 augmentation part 200.8902102 magnetization 32.6489908 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.471870 electrons x Angstroem Tr[quadrupol] -14353.330042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006514 eV added-field ion interaction 34.798837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10275E+01 rms(broyden)= 0.10273E+01 rms(prec ) = 0.12192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6707 1.9308 1.1634 1.1634 0.8424 0.6263 0.6263 0.4205 0.4205 0.1090 0.2640 0.2767 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.44466034 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406169.35955091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48329688 PAW double counting = 62123.57513798 -60503.52199335 entropy T*S EENTRO = 0.00194986 eigenvalues EBANDS = -2448.00868049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.96782109 eV energy without entropy = -380.96977095 energy(sigma->0) = -380.96847105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) :-0.2965096E+01 (-0.8991464E-01) number of electron 674.0000012 magnetization 45.6836644 augmentation part 200.7647155 magnetization 30.3952705 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.537134 electrons x Angstroem Tr[quadrupol] -14351.180398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008441 eV added-field ion interaction 41.214476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85682E+00 rms(broyden)= 0.85677E+00 rms(prec ) = 0.93426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6902 1.9267 1.0953 1.0953 1.1058 0.9240 0.6120 0.6120 0.1090 0.4209 0.3546 0.2633 0.2522 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.85837344 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406136.86010220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.92553511 PAW double counting = 62158.92312795 -60539.55860861 entropy T*S EENTRO = -0.00142275 eigenvalues EBANDS = -2486.63717850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.93291695 eV energy without entropy = -383.93149420 energy(sigma->0) = -383.93244270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11462 total energy-change (2. order) :-0.4477574E+01 (-0.1358807E+00) number of electron 674.0000012 magnetization 44.8621990 augmentation part 200.4276001 magnetization 30.8110276 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.560816 electrons x Angstroem Tr[quadrupol] -14348.294658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009201 eV added-field ion interaction 41.358346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93237E+00 rms(broyden)= 0.92965E+00 rms(prec ) = 0.98788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6700 1.8758 1.8758 0.8752 0.8752 0.6812 0.6812 0.4959 0.4959 0.1090 0.3515 0.3515 0.2627 0.2474 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.00148193 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406105.33816014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.25877286 PAW double counting = 62101.83279652 -60482.50952326 entropy T*S EENTRO = -0.00538088 eigenvalues EBANDS = -2519.06783697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.41049134 eV energy without entropy = -388.40511045 energy(sigma->0) = -388.40869771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10545 total energy-change (2. order) :-0.6495268E+00 (-0.4193475E-01) number of electron 674.0000012 magnetization 44.1893408 augmentation part 200.4283382 magnetization 30.4080396 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.729531 electrons x Angstroem Tr[quadrupol] -14346.114635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015570 eV added-field ion interaction 51.623799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80385E+00 rms(broyden)= 0.80383E+00 rms(prec ) = 0.88606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6637 1.9448 1.9448 0.8434 0.8434 0.7304 0.7304 0.4861 0.4861 0.4233 0.4233 0.1090 0.2614 0.2636 0.2636 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.26056684 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406063.97357358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.16901381 PAW double counting = 61999.90341630 -60380.12932021 entropy T*S EENTRO = -0.00629789 eigenvalues EBANDS = -2571.70118197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06001809 eV energy without entropy = -389.05372020 energy(sigma->0) = -389.05791880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10395 total energy-change (2. order) :-0.5345011E+00 (-0.2150238E-01) number of electron 674.0000011 magnetization 43.2316887 augmentation part 200.5822736 magnetization 29.3710965 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.794368 electrons x Angstroem Tr[quadrupol] -14345.212672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018461 eV added-field ion interaction 56.211852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87229E+00 rms(broyden)= 0.87046E+00 rms(prec ) = 0.95365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6586 2.0232 2.0232 0.9156 0.9156 0.7445 0.7445 0.5282 0.5282 0.4177 0.4177 0.1090 0.2614 0.2557 0.2557 0.1991 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.84572869 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406047.20519343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.08384904 PAW double counting = 61941.32951686 -60321.18442648 entropy T*S EENTRO = -0.00927374 eigenvalues EBANDS = -2593.87207870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.59451916 eV energy without entropy = -389.58524542 energy(sigma->0) = -389.59142791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10878 total energy-change (2. order) :-0.7409274E+00 (-0.1738108E-01) number of electron 674.0000012 magnetization 38.2319914 augmentation part 200.5033725 magnetization 24.7280744 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.792594 electrons x Angstroem Tr[quadrupol] -14344.640882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018379 eV added-field ion interaction 48.991924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75882E+00 rms(broyden)= 0.75881E+00 rms(prec ) = 0.83607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7373 2.3760 2.3760 1.1175 1.1175 0.6118 0.6118 0.7489 0.6677 0.6677 0.4396 0.4396 0.1090 0.3143 0.2695 0.2523 0.2017 0.2139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.62588284 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406053.40587243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.60318032 PAW double counting = 61887.13020881 -60266.44493718 entropy T*S EENTRO = -0.01084124 eigenvalues EBANDS = -2581.25042623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.33544651 eV energy without entropy = -390.32460527 energy(sigma->0) = -390.33183277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14174 total energy-change (2. order) :-0.5555385E+01 (-0.2241968E+00) number of electron 674.0000012 magnetization 35.4975587 augmentation part 200.1948320 magnetization 24.0671219 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.607363 electrons x Angstroem Tr[quadrupol] -14345.077836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010792 eV added-field ion interaction 35.730230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70040E+00 rms(broyden)= 0.69811E+00 rms(prec ) = 0.78638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7534 2.5848 2.5848 1.2668 1.2668 0.7432 0.7432 0.6085 0.6085 0.6848 0.1090 0.3664 0.3664 0.3498 0.3498 0.2629 0.2557 0.2018 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.37177615 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406095.64814130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.69214048 PAW double counting = 61748.97665236 -60126.87758291 entropy T*S EENTRO = -0.01613643 eigenvalues EBANDS = -2528.80689890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.89083195 eV energy without entropy = -395.87469552 energy(sigma->0) = -395.88545314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12699 total energy-change (2. order) :-0.2661146E+01 (-0.5893113E-01) number of electron 674.0000012 magnetization 32.1104630 augmentation part 200.1056358 magnetization 21.6095698 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.593277 electrons x Angstroem Tr[quadrupol] -14345.415589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010297 eV added-field ion interaction 33.131438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59256E+00 rms(broyden)= 0.59244E+00 rms(prec ) = 0.62691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7757 3.3219 2.3229 1.4035 1.4035 0.8092 0.8092 0.5775 0.5775 0.6434 0.4010 0.4010 0.4345 0.1090 0.3201 0.2877 0.2585 0.2533 0.2021 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.77347809 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406112.01287534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.69606056 PAW double counting = 61662.38710688 -60039.50300325 entropy T*S EENTRO = -0.01537053 eigenvalues EBANDS = -2511.29473306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.55197806 eV energy without entropy = -398.53660752 energy(sigma->0) = -398.54685455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12682 total energy-change (2. order) :-0.2941829E+01 (-0.6791755E-01) number of electron 674.0000012 magnetization 30.3580936 augmentation part 200.0158267 magnetization 21.0730511 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.533528 electrons x Angstroem Tr[quadrupol] -14346.663310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008328 eV added-field ion interaction 28.202922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59227E+00 rms(broyden)= 0.59226E+00 rms(prec ) = 0.60379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7983 3.8870 2.1321 1.4799 1.4799 0.8559 0.8559 0.5741 0.5741 0.6407 0.5091 0.5091 0.5003 0.1090 0.3521 0.3320 0.2686 0.2520 0.2520 0.2011 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.84693224 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406139.90693503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.50403993 PAW double counting = 61570.31003760 -59946.55721148 entropy T*S EENTRO = -0.01821007 eigenvalues EBANDS = -2480.08981922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.49380743 eV energy without entropy = -401.47559736 energy(sigma->0) = -401.48773740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11265 total energy-change (2. order) :-0.8918108E+00 (-0.1585751E-01) number of electron 674.0000012 magnetization 28.9884068 augmentation part 199.9982305 magnetization 20.4186423 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.499041 electrons x Angstroem Tr[quadrupol] -14347.253672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007286 eV added-field ion interaction 24.890936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57994E+00 rms(broyden)= 0.57993E+00 rms(prec ) = 0.59855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7999 4.1597 2.0509 1.5462 1.5462 0.9178 0.9178 0.5708 0.5708 0.5969 0.5969 0.5927 0.4998 0.1090 0.3751 0.3115 0.2876 0.2592 0.2592 0.2297 0.2016 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.53598762 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406147.32333052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.85193914 PAW double counting = 61583.89478907 -59960.39643513 entropy T*S EENTRO = -0.02517482 eigenvalues EBANDS = -2469.34075215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.38561818 eV energy without entropy = -402.36044336 energy(sigma->0) = -402.37722658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10935 total energy-change (2. order) :-0.7107654E+00 (-0.9361220E-02) number of electron 674.0000012 magnetization 25.0443797 augmentation part 200.0132934 magnetization 17.1301968 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.468554 electrons x Angstroem Tr[quadrupol] -14347.646684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006423 eV added-field ion interaction 23.370315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53779E+00 rms(broyden)= 0.53778E+00 rms(prec ) = 0.55012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8174 4.4973 2.0289 1.6624 1.6624 1.0158 1.0158 0.7035 0.7035 0.5719 0.5719 0.5404 0.1090 0.3939 0.3939 0.3662 0.3662 0.2692 0.2692 0.2489 0.2024 0.1997 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.01623035 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406146.77199258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.22236952 PAW double counting = 61614.79173415 -59991.77190080 entropy T*S EENTRO = -0.03070726 eigenvalues EBANDS = -2467.96947554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.09638356 eV energy without entropy = -403.06567630 energy(sigma->0) = -403.08614780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13081 total energy-change (2. order) :-0.2221117E+01 (-0.4754540E-01) number of electron 674.0000012 magnetization 22.5483222 augmentation part 200.0209620 magnetization 16.6021678 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.335622 electrons x Angstroem Tr[quadrupol] -14348.967545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003295 eV added-field ion interaction 14.737243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54121E+00 rms(broyden)= 0.54119E+00 rms(prec ) = 0.54846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7835 4.4688 2.0251 1.6523 1.6523 1.0048 1.0048 0.7017 0.7017 0.5720 0.5720 0.5539 0.1090 0.4038 0.4038 0.3610 0.3610 0.2710 0.2659 0.2496 0.2020 0.2003 0.1891 0.0954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.38628503 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406157.70116098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.32481357 PAW double counting = 61621.79847734 -59999.15477900 entropy T*S EENTRO = -0.03158125 eigenvalues EBANDS = -2448.35691423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.31750093 eV energy without entropy = -405.28591967 energy(sigma->0) = -405.30697384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11770 total energy-change (2. order) :-0.1160459E+01 (-0.1717048E-01) number of electron 674.0000012 magnetization 24.1566550 augmentation part 199.9829813 magnetization 19.4646707 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.234053 electrons x Angstroem Tr[quadrupol] -14350.007329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001603 eV added-field ion interaction 9.579021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54745E+00 rms(broyden)= 0.54744E+00 rms(prec ) = 0.55228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8291 4.4951 2.0067 1.6599 1.6599 1.4411 0.9963 0.9963 0.7716 0.7716 0.5751 0.5751 0.5835 0.4323 0.4323 0.1090 0.3864 0.3514 0.2950 0.2709 0.2522 0.2522 0.2013 0.2013 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.22975598 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406171.41152599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.36005638 PAW double counting = 61594.85252600 -59972.04273746 entropy T*S EENTRO = -0.02198887 eigenvalues EBANDS = -2429.86140496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.47796032 eV energy without entropy = -406.45597145 energy(sigma->0) = -406.47063070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10534 total energy-change (2. order) : 0.5188944E+00 (-0.5301577E-02) number of electron 674.0000012 magnetization 26.6537418 augmentation part 200.0122000 magnetization 21.0020955 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.280098 electrons x Angstroem Tr[quadrupol] -14349.402371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002295 eV added-field ion interaction 11.463472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53261E+00 rms(broyden)= 0.53261E+00 rms(prec ) = 0.54002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8641 4.5759 2.5864 1.9935 1.6732 1.6732 1.0226 1.0226 0.8095 0.8095 0.5763 0.5763 0.5558 0.4417 0.4417 0.4595 0.1090 0.3437 0.3078 0.2804 0.2565 0.2565 0.2473 0.2014 0.2014 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.11351452 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406164.52483764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.80265482 PAW double counting = 61612.09532384 -59989.37920851 entropy T*S EENTRO = -0.02950959 eigenvalues EBANDS = -2438.45436192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.95906587 eV energy without entropy = -405.92955629 energy(sigma->0) = -405.94922934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11723 total energy-change (2. order) : 0.6463281E+00 (-0.1065042E-01) number of electron 674.0000012 magnetization 31.1046232 augmentation part 200.0420752 magnetization 23.8723491 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.334573 electrons x Angstroem Tr[quadrupol] -14348.655447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003275 eV added-field ion interaction 13.692954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50037E+00 rms(broyden)= 0.50036E+00 rms(prec ) = 0.51052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 5.0585 4.9293 1.9371 1.6707 1.6707 1.1912 1.1912 0.8465 0.8465 0.5758 0.5758 0.6043 0.6043 0.4614 0.4614 0.1090 0.3479 0.3479 0.3077 0.2715 0.2567 0.2519 0.2013 0.2013 0.1856 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.34201650 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406157.76710533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46413972 PAW double counting = 61637.60930340 -60014.93629445 entropy T*S EENTRO = -0.02976769 eigenvalues EBANDS = -2447.41238848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.31273774 eV energy without entropy = -405.28297005 energy(sigma->0) = -405.30281517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13409 total energy-change (2. order) : 0.3705859E+00 (-0.2307250E-01) number of electron 674.0000012 magnetization 34.9249491 augmentation part 200.0455765 magnetization 25.4028287 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.388496 electrons x Angstroem Tr[quadrupol] -14347.995516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004416 eV added-field ion interaction 15.899865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56336E+00 rms(broyden)= 0.56332E+00 rms(prec ) = 0.58561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0010 6.5176 4.8947 1.8931 1.6429 1.6429 1.2822 1.2822 0.8483 0.8483 0.5761 0.5761 0.6043 0.6043 0.4651 0.4651 0.1090 0.3627 0.3198 0.3198 0.2783 0.2579 0.2527 0.2296 0.2014 0.2014 0.1810 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.54778673 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406158.18610779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35525927 PAW double counting = 61697.07364252 -60074.40894525 entropy T*S EENTRO = -0.01306252 eigenvalues EBANDS = -2449.72808338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.94215181 eV energy without entropy = -404.92908929 energy(sigma->0) = -404.93779764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11364 total energy-change (2. order) : 0.7297110E+00 (-0.8508308E-02) number of electron 674.0000012 magnetization 25.5689553 augmentation part 200.0062822 magnetization 15.1270556 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.424500 electrons x Angstroem Tr[quadrupol] -14347.565436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005272 eV added-field ion interaction 17.373370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67022E+00 rms(broyden)= 0.67020E+00 rms(prec ) = 0.69257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9204 6.3331 2.7488 1.9696 1.6853 1.6853 1.2027 1.2027 0.9279 0.8596 0.8596 0.5755 0.5755 0.6273 0.6273 0.4601 0.4601 0.1090 0.3774 0.3284 0.3284 0.2915 0.2674 0.2561 0.2512 0.2013 0.2013 0.1822 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.02043544 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406158.55119881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.37937085 PAW double counting = 61757.82146888 -60135.31071567 entropy T*S EENTRO = -0.00488525 eigenvalues EBANDS = -2450.98427490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.21244086 eV energy without entropy = -404.20755561 energy(sigma->0) = -404.21081244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14161 total energy-change (2. order) :-0.2103625E+01 (-0.5187807E-01) number of electron 674.0000012 magnetization 25.4393552 augmentation part 200.2762863 magnetization 18.5931357 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.260529 electrons x Angstroem Tr[quadrupol] -14349.819428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001986 eV added-field ion interaction 10.662594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87088E+00 rms(broyden)= 0.86870E+00 rms(prec ) = 0.94736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 6.3920 2.7027 1.9408 1.6281 1.6281 1.0879 1.2556 1.2556 0.8633 0.8633 0.5755 0.5755 0.6287 0.6287 0.4592 0.4592 0.1090 0.3682 0.3313 0.3313 0.2917 0.2656 0.2583 0.2504 0.2013 0.2013 0.1822 0.1749 0.0782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.31294604 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406176.55827709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11260625 PAW double counting = 61647.02420023 -60024.14839014 entropy T*S EENTRO = -0.02432716 eigenvalues EBANDS = -2426.45218271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.31606596 eV energy without entropy = -406.29173880 energy(sigma->0) = -406.30795691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11287 total energy-change (2. order) : 0.1081783E+01 (-0.7573010E-02) number of electron 674.0000012 magnetization 17.6689630 augmentation part 200.1498597 magnetization 10.9096844 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.239655 electrons x Angstroem Tr[quadrupol] -14350.072452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001680 eV added-field ion interaction 9.808300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73398E+00 rms(broyden)= 0.73379E+00 rms(prec ) = 0.79241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9384 7.3917 2.2192 2.2192 1.9258 1.7412 1.7412 1.2250 1.2250 0.8842 0.8842 0.5750 0.5750 0.5899 0.5899 0.4434 0.4434 0.4378 0.3631 0.3631 0.1090 0.2755 0.2755 0.2503 0.2503 0.2158 0.2021 0.1964 0.1939 0.1725 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.45895725 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406182.06600703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.16738535 PAW double counting = 61646.34504562 -60023.41302704 entropy T*S EENTRO = -0.02582193 eigenvalues EBANDS = -2420.11817402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.23428319 eV energy without entropy = -405.20846126 energy(sigma->0) = -405.22567588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15203 total energy-change (2. order) :-0.1634526E+01 (-0.5530232E-01) number of electron 674.0000011 magnetization 7.5391550 augmentation part 200.5265618 magnetization 3.7019538 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.187565 electrons x Angstroem Tr[quadrupol] -14351.933717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001029 eV added-field ion interaction 13.272651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13279E+01 rms(broyden)= 0.13261E+01 rms(prec ) = 0.14602E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0433 10.3318 2.5079 2.5079 1.9668 1.8472 1.8472 1.1667 1.1667 0.8971 0.8971 0.5743 0.5743 0.5937 0.5937 0.5269 0.4142 0.4142 0.4209 0.4209 0.1090 0.3097 0.3097 0.2908 0.2632 0.2575 0.2507 0.2013 0.2013 0.1825 0.1748 0.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.92395980 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406180.95564461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.47622553 PAW double counting = 61612.88856413 -59990.36441301 entropy T*S EENTRO = -0.01146782 eigenvalues EBANDS = -2425.24339147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.86880885 eV energy without entropy = -406.85734102 energy(sigma->0) = -406.86498624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15111 total energy-change (2. order) :-0.2414463E+00 (-0.5071511E-01) number of electron 674.0000012 magnetization 3.9092652 augmentation part 200.3565833 magnetization 2.8834298 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.021251 electrons x Angstroem Tr[quadrupol] -14354.276674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.693982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87189E+00 rms(broyden)= 0.87032E+00 rms(prec ) = 0.94700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0778 12.2546 2.4533 2.4533 1.9618 1.8415 1.8415 1.1529 1.1529 0.9105 0.9105 0.5749 0.5749 0.5860 0.5860 0.5111 0.5111 0.4609 0.4609 0.1090 0.3411 0.3302 0.3302 0.2790 0.2790 0.2532 0.2532 0.2285 0.2014 0.2014 0.1831 0.1750 0.1278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34630655 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406192.43565693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.47500462 PAW double counting = 61555.36418704 -59933.10355610 entropy T*S EENTRO = 0.00660314 eigenvalues EBANDS = -2402.18050207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.11025515 eV energy without entropy = -407.11685828 energy(sigma->0) = -407.11245619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12130 total energy-change (2. order) :-0.1184442E+01 (-0.7289530E-02) number of electron 674.0000012 magnetization 3.2812488 augmentation part 200.3563352 magnetization 3.1588190 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.038216 electrons x Angstroem Tr[quadrupol] -14355.217438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction -3.274432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83003E+00 rms(broyden)= 0.82981E+00 rms(prec ) = 0.91485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0863 13.1067 2.4138 2.4138 1.8896 1.8896 1.8797 1.1464 1.1464 0.9095 0.9095 0.5950 0.5950 0.5567 0.5567 0.5667 0.5667 0.4506 0.4506 0.4048 0.4048 0.1090 0.3650 0.3000 0.2868 0.2868 0.2572 0.2572 0.2485 0.2013 0.2013 0.1827 0.1748 0.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.37786341 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406199.07270975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.47684525 PAW double counting = 61531.38315752 -59909.14820415 entropy T*S EENTRO = 0.00525395 eigenvalues EBANDS = -2390.73426225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.29469741 eV energy without entropy = -408.29995135 energy(sigma->0) = -408.29644872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.2278522E+00 (-0.2161661E-02) number of electron 674.0000012 magnetization 2.9416682 augmentation part 200.3766072 magnetization 3.0370470 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.074178 electrons x Angstroem Tr[quadrupol] -14355.408794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction -5.913055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82412E+00 rms(broyden)= 0.82412E+00 rms(prec ) = 0.90898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 15.1581 2.4045 2.4045 2.1215 2.1215 1.6406 1.2560 1.2560 0.9257 0.9257 0.7680 0.7680 0.6458 0.6458 0.5725 0.5725 0.5728 0.4331 0.4331 0.3775 0.3775 0.1090 0.3191 0.2855 0.2855 0.2583 0.2583 0.2487 0.2013 0.2013 0.1826 0.1750 0.1769 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.73912152 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406197.48005411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.23724915 PAW double counting = 61550.86380200 -59928.85009566 entropy T*S EENTRO = 0.00300367 eigenvalues EBANDS = -2389.45293482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.52254964 eV energy without entropy = -408.52555332 energy(sigma->0) = -408.52355087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12062 total energy-change (2. order) :-0.6101901E+00 (-0.6768077E-02) number of electron 674.0000012 magnetization 2.4194414 augmentation part 200.4393692 magnetization 2.6268709 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.117809 electrons x Angstroem Tr[quadrupol] -14355.369720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000406 eV added-field ion interaction -9.039537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77195E+00 rms(broyden)= 0.77194E+00 rms(prec ) = 0.84126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2278 17.7676 2.4479 2.4479 2.2346 2.2346 1.4944 1.4944 1.5091 0.9225 0.9225 0.7873 0.7873 0.6387 0.6387 0.5732 0.5732 0.5520 0.5520 0.4365 0.4365 0.1090 0.3628 0.3628 0.3106 0.2831 0.2831 0.2571 0.2571 0.2471 0.2013 0.2013 0.1827 0.1749 0.1659 0.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.61239442 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406183.02051380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37331824 PAW double counting = 61637.23070590 -60016.09753443 entropy T*S EENTRO = -0.00242554 eigenvalues EBANDS = -2399.64604313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13273974 eV energy without entropy = -409.13031421 energy(sigma->0) = -409.13193123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12237 total energy-change (2. order) :-0.4475145E+00 (-0.7056314E-02) number of electron 674.0000012 magnetization 2.0223762 augmentation part 200.4526890 magnetization 2.2934543 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.194906 electrons x Angstroem Tr[quadrupol] -14355.637211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001111 eV added-field ion interaction -14.955223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74712E+00 rms(broyden)= 0.74712E+00 rms(prec ) = 0.80829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2298 18.6283 2.4427 2.4427 2.1748 2.1748 1.5557 1.5557 1.5705 0.9235 0.9235 0.7560 0.7560 0.6470 0.6470 0.5743 0.5743 0.5586 0.5586 0.4300 0.4300 0.4049 0.3760 0.3760 0.1090 0.3021 0.2842 0.2842 0.2575 0.2575 0.2474 0.2013 0.2013 0.1827 0.1749 0.1656 0.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.69600374 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406178.04506620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58656695 PAW double counting = 61671.83671251 -60050.94309174 entropy T*S EENTRO = -0.00439778 eigenvalues EBANDS = -2398.12434036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.58025428 eV energy without entropy = -409.57585650 energy(sigma->0) = -409.57878835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10890 total energy-change (2. order) :-0.1308328E+00 (-0.2069429E-02) number of electron 674.0000012 magnetization 1.3711132 augmentation part 200.4419787 magnetization 1.6925163 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.233216 electrons x Angstroem Tr[quadrupol] -14355.917036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001591 eV added-field ion interaction -17.198908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73206E+00 rms(broyden)= 0.73206E+00 rms(prec ) = 0.79328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 19.9375 2.3791 2.3791 2.0749 2.0749 1.7829 1.6093 1.6093 0.9470 0.9470 0.7824 0.7824 0.6959 0.6959 0.5725 0.5725 0.6163 0.6163 0.5935 0.4335 0.4335 0.1090 0.3678 0.3678 0.3020 0.2861 0.2861 0.2663 0.2557 0.2557 0.2474 0.2013 0.2013 0.1827 0.1750 0.1654 0.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.45183897 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406180.66476196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27173748 PAW double counting = 61659.24437978 -60038.19475597 entropy T*S EENTRO = -0.00349139 eigenvalues EBANDS = -2393.23339257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.71108706 eV energy without entropy = -409.70759567 energy(sigma->0) = -409.70992327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11042 total energy-change (2. order) :-0.3889346E-01 (-0.1902465E-02) number of electron 674.0000012 magnetization 0.7473222 augmentation part 200.4332905 magnetization 1.1869051 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.259498 electrons x Angstroem Tr[quadrupol] -14356.173632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001970 eV added-field ion interaction -18.362891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71054E+00 rms(broyden)= 0.71053E+00 rms(prec ) = 0.77002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 20.7415 2.3130 2.3130 2.1208 2.1208 1.9457 1.5972 1.5972 0.9736 0.9736 0.8163 0.8163 0.6776 0.6776 0.5722 0.5722 0.6399 0.6399 0.6234 0.4351 0.4351 0.3707 0.3707 0.1090 0.3186 0.3186 0.2783 0.2783 0.2581 0.2581 0.2477 0.2013 0.2013 0.1942 0.1827 0.1750 0.1653 0.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.28747693 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406181.69357227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99793205 PAW double counting = 61639.51199523 -60018.31952722 entropy T*S EENTRO = -0.00175633 eigenvalues EBANDS = -2390.94988751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74998052 eV energy without entropy = -409.74822419 energy(sigma->0) = -409.74939508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.4252345E-01 (-0.1415516E-02) number of electron 674.0000012 magnetization 0.7377512 augmentation part 200.4290332 magnetization 1.2977077 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.275970 electrons x Angstroem Tr[quadrupol] -14356.340926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002228 eV added-field ion interaction -18.705093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68861E+00 rms(broyden)= 0.68860E+00 rms(prec ) = 0.74581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 21.1922 2.2855 2.2855 2.2534 2.2534 2.0323 1.5554 1.5554 1.0045 1.0045 0.8036 0.8036 0.6786 0.6786 0.6918 0.6918 0.5721 0.5721 0.5864 0.5066 0.4379 0.4379 0.3686 0.3686 0.1090 0.3229 0.2852 0.2852 0.2597 0.2597 0.2568 0.2463 0.2013 0.2013 0.1827 0.1750 0.1726 0.1650 0.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.94501623 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406179.88267635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73625481 PAW double counting = 61628.52262523 -60007.29446039 entropy T*S EENTRO = -0.00123533 eigenvalues EBANDS = -2392.23538678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79250397 eV energy without entropy = -409.79126865 energy(sigma->0) = -409.79209220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11165 total energy-change (2. order) :-0.4928860E-01 (-0.1250358E-02) number of electron 674.0000012 magnetization 1.2062676 augmentation part 200.4192847 magnetization 1.7466507 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.277219 electrons x Angstroem Tr[quadrupol] -14356.227390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002248 eV added-field ion interaction -18.789755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65058E+00 rms(broyden)= 0.65058E+00 rms(prec ) = 0.70572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2506 21.3345 2.2828 2.2828 2.3426 2.3426 2.0304 1.5623 1.5623 1.0776 1.0776 0.8412 0.8412 0.7603 0.7603 0.7048 0.7048 0.5731 0.5731 0.5769 0.5769 0.4333 0.4333 0.3873 0.3735 0.3735 0.1090 0.2894 0.2894 0.2896 0.2627 0.2559 0.2559 0.2474 0.2013 0.2013 0.1827 0.1251 0.1750 0.1672 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.86033401 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406176.21886208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47333775 PAW double counting = 61630.64440200 -60009.43996446 entropy T*S EENTRO = -0.00072453 eigenvalues EBANDS = -2395.57767387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84179257 eV energy without entropy = -409.84106804 energy(sigma->0) = -409.84155106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13050 total energy-change (2. order) :-0.9661168E-01 (-0.4181982E-02) number of electron 674.0000012 magnetization 1.4874170 augmentation part 200.4050556 magnetization 1.8964261 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.282670 electrons x Angstroem Tr[quadrupol] -14355.951720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002338 eV added-field ion interaction -19.159232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57283E+00 rms(broyden)= 0.57282E+00 rms(prec ) = 0.62747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2543 21.5243 2.2715 2.2715 2.4252 2.4252 1.8885 1.5926 1.5926 1.2784 1.2784 0.8844 0.8844 0.7826 0.7826 0.7169 0.7169 0.5731 0.5731 0.6184 0.6184 0.5903 0.4330 0.4330 0.3698 0.3698 0.1090 0.3181 0.3181 0.2805 0.2805 0.2574 0.2574 0.2483 0.2465 0.2013 0.2013 0.1827 0.1251 0.1750 0.1670 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.49076803 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406169.13412098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.97041245 PAW double counting = 61653.43589897 -60032.36706396 entropy T*S EENTRO = -0.00071346 eigenvalues EBANDS = -2401.75094390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93840425 eV energy without entropy = -409.93769079 energy(sigma->0) = -409.93816643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13698 total energy-change (2. order) :-0.1329849E-01 (-0.5383613E-02) number of electron 674.0000012 magnetization 0.8041291 augmentation part 200.3911465 magnetization 1.1076429 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.309827 electrons x Angstroem Tr[quadrupol] -14355.707450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002808 eV added-field ion interaction -20.999853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48890E+00 rms(broyden)= 0.48890E+00 rms(prec ) = 0.53823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 22.1574 2.6225 2.6225 2.2822 2.2822 1.8351 1.5543 1.5543 1.5384 1.5384 0.9111 0.9111 0.7519 0.7519 0.7154 0.7154 0.7198 0.5729 0.5729 0.6172 0.6172 0.4346 0.4346 0.4277 0.3707 0.3707 0.1090 0.3290 0.2941 0.2841 0.2841 0.2580 0.2580 0.2494 0.2443 0.2013 0.2013 0.1827 0.1251 0.1750 0.1668 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.64967690 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406162.63983533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47779783 PAW double counting = 61683.99027608 -60063.09518705 entropy T*S EENTRO = -0.00044522 eigenvalues EBANDS = -2405.75134455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.95170274 eV energy without entropy = -409.95125752 energy(sigma->0) = -409.95155433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13756 total energy-change (2. order) :-0.1862953E-01 (-0.4618874E-02) number of electron 674.0000012 magnetization 0.3739914 augmentation part 200.3613943 magnetization 0.7348665 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.355099 electrons x Angstroem Tr[quadrupol] -14355.590503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003689 eV added-field ion interaction -24.068413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41492E+00 rms(broyden)= 0.41487E+00 rms(prec ) = 0.45017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3042 22.7454 3.0458 3.0458 2.3008 2.3008 2.0252 1.8146 1.8146 1.5446 1.5446 0.9364 0.9364 0.7884 0.7884 0.7491 0.6949 0.6949 0.5728 0.5728 0.5983 0.5983 0.5287 0.4341 0.4341 0.3795 0.3795 0.1090 0.3486 0.3076 0.2817 0.2817 0.2656 0.2583 0.2583 0.2478 0.2387 0.2013 0.2013 0.1827 0.1251 0.1750 0.1668 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.58023567 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406158.24511660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04656397 PAW double counting = 61701.33672323 -60080.55179121 entropy T*S EENTRO = 0.00043268 eigenvalues EBANDS = -2406.55473861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.97033227 eV energy without entropy = -409.97076494 energy(sigma->0) = -409.97047649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14349 total energy-change (2. order) :-0.4019660E+00 (-0.7527303E-02) number of electron 674.0000012 magnetization 0.3238944 augmentation part 200.1017319 magnetization 0.0634717 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.402789 electrons x Angstroem Tr[quadrupol] -14355.414949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004746 eV added-field ion interaction -26.099002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66255E+00 rms(broyden)= 0.65939E+00 rms(prec ) = 0.66561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 22.7229 3.0583 3.0583 2.3000 2.3000 2.0459 1.8022 1.8022 1.5443 1.5443 0.9364 0.9364 0.7887 0.7887 0.7456 0.6939 0.6939 0.5728 0.5728 0.5982 0.5982 0.5267 0.4341 0.4341 0.3800 0.3800 0.0067 0.1090 0.3486 0.3077 0.2815 0.2815 0.2655 0.2584 0.2584 0.2478 0.2385 0.2013 0.2013 0.1827 0.1251 0.1750 0.1668 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.54858968 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406155.03175235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58235824 PAW double counting = 61718.91907866 -60098.17579576 entropy T*S EENTRO = 0.00087993 eigenvalues EBANDS = -2407.63301526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.37229826 eV energy without entropy = -410.37317819 energy(sigma->0) = -410.37259157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11483 total energy-change (2. order) : 0.6311723E-02 (-0.1201874E-02) number of electron 674.0000012 magnetization 0.3906680 augmentation part 200.1056035 magnetization 0.1409125 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.403679 electrons x Angstroem Tr[quadrupol] -14355.415844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004767 eV added-field ion interaction -26.156685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66321E+00 rms(broyden)= 0.66308E+00 rms(prec ) = 0.66923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 22.6849 2.8002 2.2661 2.2661 2.1229 2.1229 1.1884 1.1884 1.0447 1.0447 0.7946 0.7946 0.7522 0.6066 0.6066 0.2540 0.2540 0.5909 0.5149 0.5149 0.2196 0.2196 0.4251 0.4251 0.0854 0.3577 0.3577 0.3160 0.2987 0.1619 0.1658 0.1752 0.1818 0.2019 0.2080 0.2671 0.2550 0.2550 0.2465 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.49088567 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406154.86417696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54122903 PAW double counting = 61718.71192481 -60097.97371119 entropy T*S EENTRO = 0.00088399 eigenvalues EBANDS = -2407.69038050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.36598654 eV energy without entropy = -410.36687053 energy(sigma->0) = -410.36628120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11107 total energy-change (2. order) : 0.1909580E-01 (-0.4913585E-03) number of electron 674.0000012 magnetization 0.3002764 augmentation part 200.1120734 magnetization 0.0446118 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.400268 electrons x Angstroem Tr[quadrupol] -14355.405117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004687 eV added-field ion interaction -25.935645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66079E+00 rms(broyden)= 0.66079E+00 rms(prec ) = 0.66740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2360 22.8683 2.7100 2.3369 2.3369 2.1651 2.1651 1.3557 1.0585 1.0585 1.1570 0.7960 0.7960 0.5012 0.5012 0.6114 0.6114 0.6432 0.6432 0.5237 0.5237 0.0935 0.0935 0.4628 0.4628 0.3734 0.3734 0.1312 0.3437 0.3133 0.1625 0.1683 0.1753 0.1819 0.2080 0.2017 0.2904 0.2404 0.2520 0.2671 0.2558 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.71200601 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406153.32210281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54824726 PAW double counting = 61727.57271573 -60106.93035828 entropy T*S EENTRO = 0.00090613 eigenvalues EBANDS = -2409.34566338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34689074 eV energy without entropy = -410.34779687 energy(sigma->0) = -410.34719279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10932 total energy-change (2. order) :-0.3282614E-02 (-0.1189234E-03) number of electron 674.0000012 magnetization 0.3200378 augmentation part 200.1138610 magnetization 0.0796391 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.399082 electrons x Angstroem Tr[quadrupol] -14355.363755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004659 eV added-field ion interaction -25.858794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66118E+00 rms(broyden)= 0.66117E+00 rms(prec ) = 0.66814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2162 22.8572 2.7299 2.3424 2.3424 2.1635 2.1635 1.3841 1.0628 1.0628 1.1096 0.8147 0.8147 0.5549 0.5549 0.7180 0.6121 0.6121 0.0873 0.0873 0.1950 0.1950 0.5746 0.5234 0.5234 0.4689 0.4689 0.3737 0.3737 0.3398 0.1645 0.1653 0.1748 0.1820 0.1972 0.2018 0.3031 0.2944 0.2420 0.2496 0.2571 0.2712 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.78888391 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406152.34212508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53392739 PAW double counting = 61724.91647838 -60104.27937853 entropy T*S EENTRO = 0.00076543 eigenvalues EBANDS = -2410.38608348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35017336 eV energy without entropy = -410.35093879 energy(sigma->0) = -410.35042850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11529 total energy-change (2. order) :-0.3658485E-01 (-0.1050515E-03) number of electron 674.0000012 magnetization 0.2647126 augmentation part 200.1133447 magnetization 0.0203080 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.399909 electrons x Angstroem Tr[quadrupol] -14355.332682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004679 eV added-field ion interaction -25.912373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65807E+00 rms(broyden)= 0.65807E+00 rms(prec ) = 0.66550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2128 23.0091 2.7310 2.3753 2.3753 2.1669 2.1669 1.3592 0.6014 1.0582 1.0582 1.1107 0.8549 0.8549 0.6437 0.6437 0.6229 0.6229 0.6519 0.5741 0.5413 0.5413 0.4900 0.4900 0.0479 0.1081 0.1081 0.3779 0.3779 0.3427 0.1632 0.1665 0.1751 0.1819 0.2015 0.2028 0.3013 0.3013 0.2943 0.2407 0.2407 0.2536 0.2536 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.73528564 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406151.95303531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.50218728 PAW double counting = 61725.16274731 -60104.53226482 entropy T*S EENTRO = 0.00074434 eigenvalues EBANDS = -2410.71978126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38675821 eV energy without entropy = -410.38750256 energy(sigma->0) = -410.38700633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9719 total energy-change (2. order) : 0.3848392E-01 (-0.3804300E-04) number of electron 674.0000012 magnetization 0.3594337 augmentation part 200.1148395 magnetization 0.1250659 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.399487 electrons x Angstroem Tr[quadrupol] -14355.353811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004669 eV added-field ion interaction -25.885046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66370E+00 rms(broyden)= 0.66369E+00 rms(prec ) = 0.67078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1938 22.9501 2.7115 2.3794 2.3794 2.1983 2.1983 1.3251 1.0502 1.0502 1.1004 0.4194 0.4194 0.8594 0.8594 0.6637 0.6637 0.6163 0.6163 0.6605 0.6156 0.5368 0.5368 0.4811 0.4811 0.0643 0.1785 0.1785 0.3766 0.3766 0.3416 0.1626 0.1656 0.1750 0.1819 0.3023 0.3023 0.2010 0.2023 0.2920 0.2357 0.2541 0.2541 0.2685 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.76262244 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406152.00856565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52885078 PAW double counting = 61725.37007933 -60104.73972713 entropy T*S EENTRO = 0.00074158 eigenvalues EBANDS = -2410.67963425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34827430 eV energy without entropy = -410.34901587 energy(sigma->0) = -410.34852149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11630 total energy-change (2. order) :-0.6261568E-01 (-0.1058913E-03) number of electron 674.0000012 magnetization 0.1600043 augmentation part 200.1123823 magnetization -0.0912321 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.400391 electrons x Angstroem Tr[quadrupol] -14355.326213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004690 eV added-field ion interaction -25.943619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65274E+00 rms(broyden)= 0.65274E+00 rms(prec ) = 0.66044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0919 16.8538 2.7277 2.0959 2.0959 2.0776 2.0776 1.2174 1.2174 0.8964 0.8964 0.9016 0.9016 0.7276 0.7276 0.6878 0.6045 0.6045 0.5097 0.5097 0.4224 0.4224 0.4082 0.1127 0.1466 0.1466 0.1616 0.1677 0.1753 0.1817 0.3322 0.3244 0.3101 0.3101 0.2143 0.2455 0.2455 0.2409 0.2570 0.2570 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.70402886 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406152.11158713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48946939 PAW double counting = 61724.57928443 -60103.94514375 entropy T*S EENTRO = 0.00078654 eigenvalues EBANDS = -2410.54508692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.41088998 eV energy without entropy = -410.41167652 energy(sigma->0) = -410.41115216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15653 total energy-change (2. order) :-0.1131833E+00 (-0.7542669E-03) number of electron 674.0000012 magnetization 0.5461920 augmentation part 200.1096719 magnetization 0.3546725 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.408014 electrons x Angstroem Tr[quadrupol] -14355.317927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004870 eV added-field ion interaction -26.437562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61372E+00 rms(broyden)= 0.61372E+00 rms(prec ) = 0.62403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0885 16.4554 2.6373 2.2867 2.2867 2.1049 2.1049 1.1723 1.1723 1.1900 1.1900 0.8803 0.8803 0.6897 0.6897 0.6619 0.6619 0.6670 0.6193 0.6193 0.4734 0.4734 0.0890 0.0890 0.4173 0.1932 0.1932 0.1628 0.1691 0.1766 0.1826 0.3372 0.3262 0.3067 0.3067 0.2627 0.2627 0.2281 0.2382 0.2476 0.2599 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.20990558 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406153.04042605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43182975 PAW double counting = 61710.68945035 -60090.02418400 entropy T*S EENTRO = 0.00024738 eigenvalues EBANDS = -2409.20825487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52407325 eV energy without entropy = -410.52432063 energy(sigma->0) = -410.52415571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17306 total energy-change (2. order) :-0.2276821E+00 (-0.3945532E-02) number of electron 674.0000012 magnetization 0.7958765 augmentation part 200.1020944 magnetization 0.5471117 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.415071 electrons x Angstroem Tr[quadrupol] -14355.183977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005040 eV added-field ion interaction -26.894824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53945E+00 rms(broyden)= 0.53944E+00 rms(prec ) = 0.55425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0988 16.4292 2.6417 2.4715 2.4715 1.7824 1.7824 1.9001 1.9001 0.9276 0.9276 0.7976 0.7976 0.8725 0.8725 0.7109 0.7109 0.6653 0.6653 0.5749 0.3441 0.3441 0.4866 0.4866 0.4679 0.0788 0.1106 0.3429 0.1628 0.1655 0.1743 0.1821 0.1975 0.3119 0.3042 0.3042 0.2696 0.2696 0.2292 0.2424 0.2647 0.2565 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.75247379 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406153.28515032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32196077 PAW double counting = 61706.50622274 -60085.83654307 entropy T*S EENTRO = 0.00033063 eigenvalues EBANDS = -2408.62840852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75175538 eV energy without entropy = -410.75208600 energy(sigma->0) = -410.75186558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17490 total energy-change (2. order) :-0.2151404E+00 (-0.5701325E-02) number of electron 674.0000012 magnetization 1.0545579 augmentation part 200.0966204 magnetization 0.7882829 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.425379 electrons x Angstroem Tr[quadrupol] -14355.041969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005294 eV added-field ion interaction -27.562731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45645E+00 rms(broyden)= 0.45643E+00 rms(prec ) = 0.47985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1107 16.5188 2.8999 2.4257 2.4257 2.2135 2.2135 1.8718 1.8718 0.9755 0.9755 0.7907 0.7907 0.8752 0.8752 0.6631 0.6631 0.7102 0.6925 0.6925 0.3938 0.3938 0.4822 0.4822 0.4502 0.0804 0.1151 0.3514 0.1634 0.1655 0.1745 0.1814 0.3279 0.1973 0.2725 0.2725 0.2146 0.3077 0.3077 0.2641 0.2641 0.2440 0.2564 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.08431284 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406152.75039651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22487754 PAW double counting = 61699.07074296 -60078.40203658 entropy T*S EENTRO = 0.00008898 eigenvalues EBANDS = -2408.61184362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96689578 eV energy without entropy = -410.96698476 energy(sigma->0) = -410.96692544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16815 total energy-change (2. order) :-0.1333541E+00 (-0.2504733E-02) number of electron 674.0000012 magnetization 0.6982235 augmentation part 200.0936385 magnetization 0.4120573 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.427069 electrons x Angstroem Tr[quadrupol] -14354.897629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005336 eV added-field ion interaction -27.672239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40479E+00 rms(broyden)= 0.40478E+00 rms(prec ) = 0.43463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 16.7341 2.8500 2.8500 2.9740 1.9211 1.9211 2.0965 2.0965 0.7945 0.7945 0.9895 0.9895 0.9889 0.8806 0.8806 0.7028 0.7028 0.6333 0.6333 0.4303 0.4303 0.0653 0.4761 0.4761 0.4509 0.4509 0.1086 0.3581 0.1623 0.1660 0.1744 0.1820 0.2014 0.2014 0.3142 0.3021 0.3021 0.2953 0.2787 0.2738 0.2435 0.2545 0.2545 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.97476265 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406151.92288894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16300894 PAW double counting = 61702.04510199 -60081.38243683 entropy T*S EENTRO = 0.00003221 eigenvalues EBANDS = -2409.39518849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10024987 eV energy without entropy = -411.10028207 energy(sigma->0) = -411.10026060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15535 total energy-change (2. order) :-0.3222936E-01 (-0.6319120E-03) number of electron 674.0000012 magnetization 0.5073819 augmentation part 200.1031057 magnetization 0.3016776 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.419886 electrons x Angstroem Tr[quadrupol] -14354.917826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005158 eV added-field ion interaction -27.206805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38149E+00 rms(broyden)= 0.38149E+00 rms(prec ) = 0.40822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9673 10.4480 2.5722 2.5722 2.5929 1.6613 1.6613 1.4751 1.4751 0.8846 0.8846 1.0797 1.0797 1.1238 0.6996 0.6996 0.6564 0.6564 0.6149 0.0626 0.4861 0.1024 0.3868 0.3868 0.4130 0.4130 0.1616 0.1650 0.1746 0.1815 0.1949 0.3191 0.3229 0.2924 0.2924 0.2166 0.2723 0.2422 0.2564 0.2564 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.44037454 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406150.52261218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12583227 PAW double counting = 61705.57811599 -60084.90196882 entropy T*S EENTRO = -0.00048958 eigenvalues EBANDS = -2411.26909004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13247923 eV energy without entropy = -411.13198965 energy(sigma->0) = -411.13231603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16243 total energy-change (2. order) :-0.4905996E-01 (-0.9627088E-03) number of electron 674.0000012 magnetization 0.4969779 augmentation part 200.1044563 magnetization 0.3354173 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.405942 electrons x Angstroem Tr[quadrupol] -14354.819748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004821 eV added-field ion interaction -26.303342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34723E+00 rms(broyden)= 0.34723E+00 rms(prec ) = 0.37220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 10.4541 2.8610 2.8610 2.4198 1.7488 1.7488 1.4834 1.4834 0.8587 0.8587 1.0469 1.0469 1.1026 0.8049 0.8049 0.7148 0.7148 0.6539 0.0561 0.5232 0.4194 0.4194 0.1025 0.4281 0.4281 0.3787 0.1604 0.1651 0.1746 0.1815 0.1961 0.2068 0.3163 0.3163 0.2836 0.2836 0.2758 0.2644 0.2422 0.2497 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.34417478 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406147.58969953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07535263 PAW double counting = 61708.08445027 -60087.35782609 entropy T*S EENTRO = -0.00060182 eigenvalues EBANDS = -2415.15474803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18153919 eV energy without entropy = -411.18093737 energy(sigma->0) = -411.18133858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15987 total energy-change (2. order) : 0.3791045E-02 (-0.8056371E-03) number of electron 674.0000012 magnetization 0.4100293 augmentation part 200.1099051 magnetization 0.2593066 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.392270 electrons x Angstroem Tr[quadrupol] -14354.805387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004502 eV added-field ion interaction -24.247037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33149E+00 rms(broyden)= 0.33149E+00 rms(prec ) = 0.35331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9840 10.3323 3.2379 3.2379 2.3313 1.6465 1.6465 1.5692 1.5692 1.0320 1.0320 1.0341 1.0341 1.0082 1.0082 0.8285 0.7048 0.7048 0.6885 0.5234 0.3908 0.3908 0.4582 0.4214 0.4214 0.0720 0.1061 0.3306 0.3306 0.2756 0.2756 0.1613 0.1657 0.1746 0.1815 0.1967 0.2076 0.3151 0.2813 0.2422 0.2517 0.2517 0.2578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.40079904 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406145.41409895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06684689 PAW double counting = 61711.28822480 -60090.56262834 entropy T*S EENTRO = -0.00046028 eigenvalues EBANDS = -2419.37378992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17774814 eV energy without entropy = -411.17728787 energy(sigma->0) = -411.17759472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16568 total energy-change (2. order) :-0.3664319E-02 (-0.1269422E-02) number of electron 674.0000012 magnetization 0.3909563 augmentation part 200.1157423 magnetization 0.2719885 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.368386 electrons x Angstroem Tr[quadrupol] -14354.632725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003970 eV added-field ion interaction -21.671589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30105E+00 rms(broyden)= 0.30104E+00 rms(prec ) = 0.32031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0024 10.1098 3.6983 3.6983 1.8673 1.8673 2.2540 1.6031 1.6031 1.3298 1.3298 0.7930 0.7930 0.9422 0.9422 0.9556 0.7043 0.7043 0.6802 0.5148 0.5148 0.3825 0.3825 0.4189 0.4189 0.4171 0.0906 0.1159 0.3504 0.3293 0.3177 0.3005 0.3005 0.1621 0.1666 0.1746 0.1816 0.1967 0.2085 0.2825 0.2597 0.2426 0.2502 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.97677862 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406140.25591790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05416014 PAW double counting = 61715.05181678 -60094.33271398 entropy T*S EENTRO = -0.00047958 eigenvalues EBANDS = -2427.09241515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18141246 eV energy without entropy = -411.18093288 energy(sigma->0) = -411.18125260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17322 total energy-change (2. order) :-0.1176335E-02 (-0.3204504E-02) number of electron 674.0000012 magnetization 0.4718067 augmentation part 200.1273416 magnetization 0.3874837 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.315130 electrons x Angstroem Tr[quadrupol] -14354.144035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002905 eV added-field ion interaction -17.598390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23923E+00 rms(broyden)= 0.23922E+00 rms(prec ) = 0.25537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0068 9.9609 3.9054 3.9054 1.9572 1.9572 2.2602 1.6611 1.4804 1.4804 1.3743 1.3743 0.9205 0.9205 0.5418 0.5418 0.6112 0.6112 0.6859 0.6859 0.6797 0.5278 0.4166 0.4166 0.4553 0.4553 0.0956 0.1118 0.3913 0.1621 0.1660 0.1746 0.1927 0.1816 0.2112 0.3315 0.3235 0.2960 0.2960 0.2989 0.2771 0.2585 0.2505 0.2491 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.05104222 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406128.91638919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05244227 PAW double counting = 61719.00207001 -60098.30316449 entropy T*S EENTRO = -0.00063140 eigenvalues EBANDS = -2442.48531683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18258880 eV energy without entropy = -411.18195740 energy(sigma->0) = -411.18237833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16392 total energy-change (2. order) :-0.3771262E-01 (-0.1105763E-02) number of electron 674.0000012 magnetization 0.4172587 augmentation part 200.1359680 magnetization 0.3384292 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.270853 electrons x Angstroem Tr[quadrupol] -14353.646618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002146 eV added-field ion interaction -14.317602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19529E+00 rms(broyden)= 0.19528E+00 rms(prec ) = 0.21098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8570 5.0332 3.1426 3.1426 1.4957 1.4957 2.0043 1.4370 1.4370 1.4783 1.4783 0.9333 0.6375 0.6375 0.7304 0.7304 0.7614 0.6476 0.6476 0.5614 0.5614 0.4866 0.1004 0.4375 0.1184 0.4034 0.1620 0.1661 0.1744 0.1842 0.1983 0.3332 0.3005 0.3005 0.3117 0.3064 0.2772 0.2772 0.2539 0.2539 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.33258976 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406118.35698376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01069326 PAW double counting = 61719.05419306 -60098.37275442 entropy T*S EENTRO = -0.00077462 eigenvalues EBANDS = -2456.30462331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22030142 eV energy without entropy = -411.21952680 energy(sigma->0) = -411.22004322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15587 total energy-change (2. order) :-0.3664614E-01 (-0.6965781E-03) number of electron 674.0000012 magnetization 0.4034560 augmentation part 200.1428613 magnetization 0.3497187 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.235988 electrons x Angstroem Tr[quadrupol] -14353.177395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001629 eV added-field ion interaction -11.770521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16209E+00 rms(broyden)= 0.16209E+00 rms(prec ) = 0.17875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8559 4.9622 3.1652 3.1652 2.1290 1.4890 1.4890 1.5594 1.5594 1.3553 1.3553 1.1044 0.6706 0.6706 0.7350 0.7350 0.8098 0.6475 0.6475 0.6046 0.6046 0.4915 0.1095 0.1095 0.4263 0.4263 0.1619 0.1657 0.1744 0.1842 0.1981 0.3564 0.2885 0.2885 0.3207 0.3207 0.3074 0.2872 0.2645 0.2560 0.2560 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.88018779 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406108.14863614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95911750 PAW double counting = 61713.55791405 -60092.86974996 entropy T*S EENTRO = -0.00072699 eigenvalues EBANDS = -2469.05241241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25694756 eV energy without entropy = -411.25622058 energy(sigma->0) = -411.25670523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15522 total energy-change (2. order) :-0.2839442E-01 (-0.5773640E-03) number of electron 674.0000012 magnetization 0.4077661 augmentation part 200.1497630 magnetization 0.3700817 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.198096 electrons x Angstroem Tr[quadrupol] -14352.659130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001148 eV added-field ion interaction -8.698456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14233E+00 rms(broyden)= 0.14232E+00 rms(prec ) = 0.15859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 5.6828 3.0558 3.0558 2.7069 1.5883 1.5883 1.6936 1.6936 1.3095 1.3095 1.3302 0.7363 0.7363 0.7646 0.7646 0.8429 0.6784 0.6122 0.6122 0.6028 0.5311 0.4916 0.4381 0.1028 0.1081 0.3695 0.1619 0.1659 0.1739 0.1856 0.1879 0.2069 0.2987 0.2987 0.3246 0.3131 0.3161 0.2882 0.2737 0.2558 0.2558 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.95273397 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406096.70752230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91493025 PAW double counting = 61711.56134446 -60090.86404802 entropy T*S EENTRO = -0.00101776 eigenvalues EBANDS = -2483.55912117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28534198 eV energy without entropy = -411.28432422 energy(sigma->0) = -411.28500272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16741 total energy-change (2. order) :-0.1372586E-01 (-0.1519576E-02) number of electron 674.0000012 magnetization 0.3514255 augmentation part 200.1647852 magnetization 0.3264724 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.130435 electrons x Angstroem Tr[quadrupol] -14351.663836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000498 eV added-field ion interaction -5.338277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11771E+00 rms(broyden)= 0.11770E+00 rms(prec ) = 0.13120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9372 6.9456 3.3698 2.9573 2.9573 1.7922 1.7922 1.7477 1.7477 1.3882 1.2748 1.2748 0.7405 0.7405 0.8309 0.8309 0.8917 0.6855 0.6205 0.6205 0.6345 0.5832 0.5065 0.5065 0.0781 0.1119 0.3939 0.1619 0.1658 0.1739 0.1851 0.1851 0.3532 0.2071 0.2977 0.2977 0.3232 0.3126 0.3126 0.2826 0.2698 0.2524 0.2524 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.31356264 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406076.13319074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88377154 PAW double counting = 61707.60707380 -60086.89311870 entropy T*S EENTRO = -0.00093698 eigenvalues EBANDS = -2507.49358801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29906784 eV energy without entropy = -411.29813087 energy(sigma->0) = -411.29875552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17200 total energy-change (2. order) : 0.5264938E-02 (-0.2753313E-02) number of electron 674.0000012 magnetization 0.2209658 augmentation part 200.1848072 magnetization 0.2127000 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.054713 electrons x Angstroem Tr[quadrupol] -14350.610189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -2.075960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82836E-01 rms(broyden)= 0.82800E-01 rms(prec ) = 0.89860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 7.8834 4.0101 2.8529 2.8529 1.8495 1.8495 1.8871 1.8871 1.2543 1.2543 1.3668 0.7462 0.7462 0.8301 0.8301 0.9445 0.6859 0.6859 0.6774 0.6365 0.5667 0.5156 0.5156 0.0750 0.4037 0.1162 0.3785 0.3527 0.2986 0.2986 0.1620 0.1656 0.1738 0.1847 0.1847 0.2062 0.3164 0.3164 0.3087 0.2794 0.2663 0.2572 0.2534 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.57629027 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406053.30555965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89291157 PAW double counting = 61705.74502386 -60085.01799748 entropy T*S EENTRO = -0.00093919 eigenvalues EBANDS = -2533.60089090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29380290 eV energy without entropy = -411.29286372 energy(sigma->0) = -411.29348984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15790 total energy-change (2. order) :-0.3443356E-01 (-0.6044833E-03) number of electron 674.0000012 magnetization 0.0883404 augmentation part 200.1973878 magnetization 0.1002866 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.018784 electrons x Angstroem Tr[quadrupol] -14350.062363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.712721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64160E-01 rms(broyden)= 0.64141E-01 rms(prec ) = 0.68383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 7.3429 4.9036 2.4192 2.4192 1.9320 1.9320 1.1496 1.1496 1.3292 1.0353 1.0353 0.6631 0.6631 0.9505 0.8903 0.5803 0.5803 0.6210 0.6210 0.5093 0.4614 0.4614 0.0769 0.4270 0.3931 0.1707 0.1707 0.1599 0.1635 0.1908 0.2082 0.3330 0.3198 0.3198 0.2399 0.2498 0.2867 0.2867 0.2635 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93960632 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406040.93504097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85001263 PAW double counting = 61700.92711093 -60080.19226948 entropy T*S EENTRO = -0.00080103 eigenvalues EBANDS = -2547.33421347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.32823647 eV energy without entropy = -411.32743544 energy(sigma->0) = -411.32796946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13361 total energy-change (2. order) :-0.2853737E-01 (-0.1213700E-03) number of electron 674.0000012 magnetization 0.1312878 augmentation part 200.2049527 magnetization 0.1582543 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.003847 electrons x Angstroem Tr[quadrupol] -14349.778338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.157425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51815E-01 rms(broyden)= 0.51811E-01 rms(prec ) = 0.55982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9655 7.4457 5.2673 2.4361 2.4361 2.0241 2.0241 1.2042 1.2042 1.3258 1.0442 1.0442 0.6607 0.6607 0.9074 0.9074 0.7230 0.7230 0.6505 0.6053 0.5178 0.5178 0.4659 0.0775 0.4096 0.3891 0.1734 0.1734 0.1588 0.1633 0.3298 0.3298 0.3338 0.1912 0.2022 0.2886 0.2886 0.2398 0.2482 0.2705 0.2618 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49491256 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406034.01069070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80382298 PAW double counting = 61694.75917753 -60074.01938287 entropy T*S EENTRO = -0.00074516 eigenvalues EBANDS = -2554.80122678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35677384 eV energy without entropy = -411.35602868 energy(sigma->0) = -411.35652545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13083 total energy-change (2. order) :-0.2712720E-01 (-0.1170261E-03) number of electron 674.0000012 magnetization 0.1314155 augmentation part 200.2100046 magnetization 0.1468286 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.015720 electrons x Angstroem Tr[quadrupol] -14349.444828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.690282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48692E-01 rms(broyden)= 0.48686E-01 rms(prec ) = 0.51909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9705 7.6893 5.3333 2.4484 2.4484 2.1140 2.1140 1.1487 1.1487 1.3181 1.2238 1.2238 0.6677 0.6677 0.9460 0.9460 0.7564 0.7564 0.6496 0.5286 0.5286 0.6029 0.0757 0.4564 0.4385 0.3787 0.1733 0.1733 0.1589 0.1632 0.1876 0.2114 0.2114 0.3322 0.3322 0.3271 0.2398 0.2484 0.2873 0.2873 0.2678 0.2678 0.2821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34261229 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406027.02808084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76857122 PAW double counting = 61692.69306225 -60071.95257583 entropy T*S EENTRO = -0.00069911 eigenvalues EBANDS = -2562.62414963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38390104 eV energy without entropy = -411.38320194 energy(sigma->0) = -411.38366801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11876 total energy-change (2. order) :-0.1973424E-01 (-0.4030414E-04) number of electron 674.0000012 magnetization 0.0271885 augmentation part 200.2122406 magnetization 0.0367131 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.024654 electrons x Angstroem Tr[quadrupol] -14349.281923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.156138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42347E-01 rms(broyden)= 0.42345E-01 rms(prec ) = 0.45332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0056 9.0937 5.3709 2.4653 2.4653 2.1864 2.1864 1.1747 1.1747 1.3598 1.2059 1.2059 1.1762 1.1762 0.6439 0.6439 0.7095 0.7095 0.5561 0.5561 0.5881 0.5881 0.5901 0.0724 0.4562 0.3979 0.1736 0.1736 0.1572 0.1632 0.1668 0.1891 0.3611 0.3611 0.2128 0.3230 0.3113 0.3113 0.2890 0.2413 0.2514 0.2625 0.2694 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.80845760 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406023.27483430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74527356 PAW double counting = 61691.36825425 -60070.62729544 entropy T*S EENTRO = -0.00057592 eigenvalues EBANDS = -2566.84027363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40363528 eV energy without entropy = -411.40305936 energy(sigma->0) = -411.40344331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12274 total energy-change (2. order) :-0.2493388E-01 (-0.5331937E-04) number of electron 674.0000012 magnetization -0.0099406 augmentation part 200.2161065 magnetization 0.0134112 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.030040 electrons x Angstroem Tr[quadrupol] -14349.163869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.498343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33692E-01 rms(broyden)= 0.33689E-01 rms(prec ) = 0.36186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0102 9.4193 5.3565 2.4700 2.4700 2.2131 2.2131 1.6471 1.1903 1.1903 1.3013 1.2147 1.2147 1.0718 0.6302 0.6302 0.6261 0.6261 0.7049 0.7049 0.5905 0.5577 0.5577 0.0736 0.4316 0.4164 0.4164 0.3817 0.1562 0.1751 0.1751 0.1629 0.1643 0.1895 0.3441 0.3441 0.3290 0.2053 0.3073 0.2854 0.2416 0.2546 0.2546 0.2718 0.2672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15065389 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406019.60680935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71344191 PAW double counting = 61689.59406210 -60068.85403923 entropy T*S EENTRO = -0.00048106 eigenvalues EBANDS = -2570.84275603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42856916 eV energy without entropy = -411.42808810 energy(sigma->0) = -411.42840881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) :-0.6089767E-02 (-0.2385083E-04) number of electron 674.0000012 magnetization 0.0259143 augmentation part 200.2172953 magnetization 0.0522021 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.029435 electrons x Angstroem Tr[quadrupol] -14349.155300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 1.555978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29504E-01 rms(broyden)= 0.29502E-01 rms(prec ) = 0.32218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9153 7.9212 2.8379 2.4842 2.0212 2.0212 1.4476 1.4476 1.3919 1.2713 1.2713 1.0502 0.8271 0.8271 0.7719 0.5792 0.5792 0.6689 0.6689 0.6185 0.6185 0.5329 0.0875 0.4189 0.3783 0.3579 0.1574 0.1743 0.1743 0.1638 0.1634 0.2108 0.3017 0.3017 0.3107 0.2356 0.2423 0.2752 0.2752 0.2568 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20829012 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406018.74879706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70177151 PAW double counting = 61688.93021726 -60068.19633839 entropy T*S EENTRO = -0.00054208 eigenvalues EBANDS = -2571.74661889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43465893 eV energy without entropy = -411.43411685 energy(sigma->0) = -411.43447824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12750 total energy-change (2. order) : 0.3014656E-02 (-0.9981886E-04) number of electron 674.0000012 magnetization 0.0342161 augmentation part 200.2199706 magnetization 0.0473149 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.033834 electrons x Angstroem Tr[quadrupol] -14349.115223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.889479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18545E-01 rms(broyden)= 0.18526E-01 rms(prec ) = 0.20329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9119 7.9472 2.8510 2.6047 2.0318 2.0318 1.5981 1.3729 1.3729 1.3757 1.3196 1.0287 0.7895 0.7895 0.8394 0.7106 0.7106 0.6506 0.6300 0.5826 0.5826 0.5295 0.0873 0.3876 0.3238 0.3238 0.3529 0.3529 0.1829 0.1829 0.1604 0.1636 0.1629 0.1949 0.3117 0.2894 0.2419 0.2654 0.2654 0.2686 0.2607 0.2611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.54178354 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406017.15175232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71426110 PAW double counting = 61689.69566397 -60068.96831876 entropy T*S EENTRO = -0.00016896 eigenvalues EBANDS = -2573.68047145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43164427 eV energy without entropy = -411.43147531 energy(sigma->0) = -411.43158795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8691 total energy-change (2. order) :-0.3429811E-02 (-0.5850924E-05) number of electron 674.0000012 magnetization 0.0371851 augmentation part 200.2206618 magnetization 0.0457179 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.034277 electrons x Angstroem Tr[quadrupol] -14349.109133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 2.016489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18006E-01 rms(broyden)= 0.18004E-01 rms(prec ) = 0.19785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9154 7.9406 2.8382 2.8382 2.0163 2.0163 1.7846 1.4627 1.4627 1.3740 1.1343 1.1343 0.7369 0.7369 0.9441 0.8596 0.8596 0.6585 0.6161 0.5822 0.5822 0.5227 0.3713 0.3713 0.0876 0.3851 0.3576 0.1602 0.1640 0.1632 0.1876 0.1876 0.1969 0.1969 0.3335 0.3115 0.2878 0.2448 0.2709 0.2709 0.2600 0.2681 0.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.66879212 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406016.55006271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70719143 PAW double counting = 61689.06035668 -60068.33572813 entropy T*S EENTRO = -0.00020189 eigenvalues EBANDS = -2574.40278020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43507409 eV energy without entropy = -411.43487220 energy(sigma->0) = -411.43500679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8783 total energy-change (2. order) :-0.4862888E-02 (-0.6927683E-05) number of electron 674.0000012 magnetization 0.0298388 augmentation part 200.2222233 magnetization 0.0341121 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.035072 electrons x Angstroem Tr[quadrupol] -14349.081616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 2.063255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15908E-01 rms(broyden)= 0.15907E-01 rms(prec ) = 0.17729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9219 7.8882 3.0641 3.0641 2.0243 2.0243 1.9259 1.4429 1.4429 1.3814 1.2337 1.2337 0.7608 0.7608 0.9380 0.8292 0.8292 0.6934 0.5942 0.5942 0.6168 0.5327 0.4173 0.4173 0.0912 0.3854 0.3854 0.3541 0.2998 0.2998 0.3027 0.1888 0.1888 0.1984 0.2760 0.2760 0.2665 0.2665 0.2450 0.2450 0.1736 0.1605 0.1637 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71555632 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406015.39984698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69919569 PAW double counting = 61687.91459248 -60067.19342676 entropy T*S EENTRO = -0.00005099 eigenvalues EBANDS = -2575.59331533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43993697 eV energy without entropy = -411.43988598 energy(sigma->0) = -411.43991998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8453 total energy-change (2. order) :-0.5985673E-02 (-0.5085480E-05) number of electron 674.0000012 magnetization 0.0091544 augmentation part 200.2239319 magnetization 0.0122784 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.036623 electrons x Angstroem Tr[quadrupol] -14349.052544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 2.154462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13900E-01 rms(broyden)= 0.13899E-01 rms(prec ) = 0.15570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 7.8884 3.3748 3.3748 2.0337 2.0337 1.8375 1.3674 1.3674 1.3918 1.3918 1.3780 0.9484 0.8490 0.8490 0.7004 0.7004 0.7881 0.6184 0.6184 0.6365 0.6167 0.4586 0.4586 0.0965 0.3832 0.3832 0.3533 0.1897 0.1897 0.1900 0.1605 0.1634 0.1640 0.1689 0.2970 0.2970 0.2453 0.2453 0.2664 0.2664 0.2744 0.2814 0.3028 0.2998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80676019 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406014.18019291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68975748 PAW double counting = 61686.76032362 -60066.04308856 entropy T*S EENTRO = 0.00012795 eigenvalues EBANDS = -2576.89696903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.44592265 eV energy without entropy = -411.44605060 energy(sigma->0) = -411.44596530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8522 total energy-change (2. order) :-0.6486399E-02 (-0.8650487E-05) number of electron 674.0000012 magnetization 0.0177387 augmentation part 200.2251198 magnetization 0.0220462 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.035492 electrons x Angstroem Tr[quadrupol] -14349.058124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 2.087966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15304E-01 rms(broyden)= 0.15304E-01 rms(prec ) = 0.16860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8553 5.9171 3.3505 1.9532 1.6538 1.6538 1.5220 1.5220 1.0967 1.0967 1.2577 0.8702 0.8702 0.9619 0.9619 0.9940 0.8214 0.7340 0.6016 0.6016 0.5602 0.1069 0.4197 0.3991 0.3991 0.3529 0.1512 0.1642 0.1642 0.1695 0.1857 0.1997 0.3147 0.3002 0.2975 0.2825 0.2825 0.2431 0.2536 0.2656 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.74026660 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406013.51436790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67529853 PAW double counting = 61685.34625411 -60064.63215018 entropy T*S EENTRO = 0.00003087 eigenvalues EBANDS = -2577.48509968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45240905 eV energy without entropy = -411.45243992 energy(sigma->0) = -411.45241934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9293 total energy-change (2. order) :-0.4907921E-02 (-0.1245294E-04) number of electron 674.0000012 magnetization 0.0149003 augmentation part 200.2266976 magnetization 0.0110601 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.035497 electrons x Angstroem Tr[quadrupol] -14349.051633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 2.088243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17916E-01 rms(broyden)= 0.17915E-01 rms(prec ) = 0.19073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8707 6.5197 3.4536 1.9859 1.7033 1.7033 1.5753 1.5753 1.0617 1.0617 1.2588 0.9140 0.9140 1.0573 1.0149 1.0149 0.7812 0.7670 0.6111 0.6111 0.5633 0.0961 0.4216 0.4216 0.4142 0.3703 0.1470 0.1644 0.1644 0.1694 0.1789 0.2001 0.3360 0.3094 0.3003 0.2858 0.2858 0.2429 0.2518 0.2696 0.2608 0.2608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.74054357 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406012.31484268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66327072 PAW double counting = 61683.77806186 -60063.06550972 entropy T*S EENTRO = 0.00019907 eigenvalues EBANDS = -2578.67639838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45731697 eV energy without entropy = -411.45751603 energy(sigma->0) = -411.45738332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8383 total energy-change (2. order) :-0.2552611E-02 (-0.6999261E-05) number of electron 674.0000012 magnetization 0.0184991 augmentation part 200.2278561 magnetization 0.0133807 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.037827 electrons x Angstroem Tr[quadrupol] -14349.030523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 2.225302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15127E-01 rms(broyden)= 0.15126E-01 rms(prec ) = 0.15940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8789 6.6577 3.4845 2.0491 1.7271 1.7271 1.6217 1.6217 1.4011 1.0531 1.0531 1.0006 1.0006 1.0728 1.0728 1.0137 0.8063 0.7571 0.6271 0.6271 0.5742 0.4481 0.4481 0.0935 0.4110 0.4110 0.1449 0.1633 0.1633 0.1692 0.1770 0.1946 0.3633 0.3193 0.2429 0.3059 0.2501 0.2600 0.2600 0.2833 0.2833 0.2769 0.2970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87759763 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406011.35225532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66182837 PAW double counting = 61682.99897448 -60062.28435948 entropy T*S EENTRO = 0.00067412 eigenvalues EBANDS = -2579.77968797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.45986958 eV energy without entropy = -411.46054370 energy(sigma->0) = -411.46009428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7928 total energy-change (2. order) :-0.1862431E-02 (-0.4967457E-05) number of electron 674.0000012 magnetization 0.0147881 augmentation part 200.2289907 magnetization 0.0078087 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.039171 electrons x Angstroem Tr[quadrupol] -14349.017963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 2.304363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12816E-01 rms(broyden)= 0.12815E-01 rms(prec ) = 0.13512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8830 6.7010 3.5146 2.3718 1.7304 1.7304 1.6404 1.6404 1.3986 1.0748 1.0748 1.0358 1.0358 1.0616 1.0616 1.0338 0.7736 0.7736 0.7323 0.5950 0.5950 0.4861 0.4861 0.1043 0.4319 0.4120 0.3689 0.1501 0.1636 0.1636 0.1688 0.1772 0.1916 0.3429 0.3135 0.2410 0.3013 0.2470 0.2814 0.2814 0.2586 0.2586 0.2721 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95665596 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406010.53774582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65908282 PAW double counting = 61682.12806581 -60061.41338717 entropy T*S EENTRO = 0.00108529 eigenvalues EBANDS = -2580.67284750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46173201 eV energy without entropy = -411.46281729 energy(sigma->0) = -411.46209377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) :-0.1363567E-02 (-0.2532271E-05) number of electron 674.0000012 magnetization 0.0125182 augmentation part 200.2295448 magnetization 0.0058374 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.039588 electrons x Angstroem Tr[quadrupol] -14349.016752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 2.328888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11504E-01 rms(broyden)= 0.11503E-01 rms(prec ) = 0.12154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8851 6.5405 3.5732 2.6924 1.6821 1.6821 1.6910 1.6910 1.3977 1.1168 1.1168 1.1278 1.1278 0.9590 0.9590 1.0300 0.8111 0.8111 0.7392 0.5795 0.5795 0.6331 0.5210 0.5210 0.1099 0.4281 0.4062 0.3633 0.1571 0.1653 0.1653 0.1690 0.1856 0.1856 0.3270 0.3121 0.2255 0.2990 0.2792 0.2792 0.2773 0.2472 0.2641 0.2566 0.2566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.98117956 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406010.11193191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65663764 PAW double counting = 61681.74280432 -60061.02778930 entropy T*S EENTRO = 0.00131028 eigenvalues EBANDS = -2581.12266477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46309558 eV energy without entropy = -411.46440585 energy(sigma->0) = -411.46353233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7930 total energy-change (2. order) :-0.1093509E-02 (-0.4848239E-05) number of electron 674.0000012 magnetization 0.0088926 augmentation part 200.2301604 magnetization 0.0027048 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.040865 electrons x Angstroem Tr[quadrupol] -14349.010707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 2.404026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96618E-02 rms(broyden)= 0.96608E-02 rms(prec ) = 0.10265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9123 6.1929 3.5503 2.5366 2.5366 1.7577 1.7577 1.4641 1.1561 1.1561 0.8826 0.8826 1.0164 1.0164 0.8904 0.8904 0.7921 0.7921 0.7456 0.6118 0.5380 0.4412 0.4412 0.1079 0.3954 0.1497 0.1650 0.1724 0.1906 0.1906 0.1827 0.3459 0.3175 0.3175 0.2787 0.2787 0.2492 0.2858 0.2858 0.2600 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.05631458 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406009.51027363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65527408 PAW double counting = 61681.16495353 -60060.45108341 entropy T*S EENTRO = 0.00184263 eigenvalues EBANDS = -2581.79857546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46418908 eV energy without entropy = -411.46603171 energy(sigma->0) = -411.46480329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8202 total energy-change (2. order) :-0.6832894E-03 (-0.5801436E-05) number of electron 674.0000012 magnetization 0.0033821 augmentation part 200.2302695 magnetization -0.0014596 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.042892 electrons x Angstroem Tr[quadrupol] -14348.989793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 2.395273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82386E-02 rms(broyden)= 0.82371E-02 rms(prec ) = 0.88624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9162 6.1696 3.1423 3.1423 2.6189 2.0775 1.5409 1.5155 1.5155 1.1066 1.1066 0.8380 0.8380 0.9901 0.9901 0.8729 0.8072 0.8072 0.7494 0.6165 0.5453 0.1111 0.4444 0.4444 0.1417 0.3956 0.1628 0.1689 0.1728 0.1838 0.2131 0.3477 0.2303 0.2757 0.2757 0.3160 0.3160 0.2971 0.2884 0.2523 0.2709 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.04755705 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406008.79255897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65526406 PAW double counting = 61680.70157880 -60059.98930267 entropy T*S EENTRO = 0.00272047 eigenvalues EBANDS = -2582.50748971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46487237 eV energy without entropy = -411.46759284 energy(sigma->0) = -411.46577920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7729 total energy-change (2. order) :-0.2705666E-03 (-0.4244942E-05) number of electron 674.0000012 magnetization 0.0024270 augmentation part 200.2300321 magnetization -0.0008372 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.044842 electrons x Angstroem Tr[quadrupol] -14348.967617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 2.370420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76076E-02 rms(broyden)= 0.76060E-02 rms(prec ) = 0.82400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 6.4710 3.5991 3.5991 2.4971 2.1488 1.6963 1.6963 1.4833 1.1217 1.1217 0.8083 0.8083 0.9409 0.9409 0.8364 0.8364 0.8484 0.7505 0.0091 0.6164 0.5441 0.4709 0.1005 0.4287 0.3961 0.1509 0.1644 0.1690 0.1728 0.1907 0.1907 0.3460 0.2933 0.2933 0.3155 0.3155 0.3034 0.2849 0.2452 0.2535 0.2711 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.02269924 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406008.17634926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65600570 PAW double counting = 61680.45535055 -60059.74413738 entropy T*S EENTRO = 0.00354030 eigenvalues EBANDS = -2583.09961070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46514294 eV energy without entropy = -411.46868324 energy(sigma->0) = -411.46632304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5650 total energy-change (2. order) :-0.3597088E-06 (-0.5248778E-06) number of electron 674.0000012 magnetization 0.0024270 augmentation part 200.2300321 magnetization -0.0008372 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.045277 electrons x Angstroem Tr[quadrupol] -14348.964030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction 2.393396 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.04567418 Ewald energy TEWEN = 356145.46672529 -Hartree energ DENC = -406008.04916704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65615610 PAW double counting = 61680.39526000 -60059.68428003 entropy T*S EENTRO = 0.00368999 eigenvalues EBANDS = -2583.24983512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46514330 eV energy without entropy = -411.46883329 energy(sigma->0) = -411.46637330 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9793 2 -73.9712 3 -73.9772 4 -73.9728 5 -73.9677 6 -73.9610 7 -73.9664 8 -73.9719 9 -73.9744 10 -73.9749 11 -73.9787 12 -73.9656 13 -73.9758 14 -73.9758 15 -73.9776 16 -73.9740 17 -74.4896 18 -74.4883 19 -74.4749 20 -74.4622 21 -74.4769 22 -74.4712 23 -74.4733 24 -74.4866 25 -74.4640 26 -74.4688 27 -74.4627 28 -74.4687 29 -74.4996 30 -74.4853 31 -74.4772 32 -74.4772 33 -74.4465 34 -74.4184 35 -74.4654 36 -74.4611 37 -74.4593 38 -74.4582 39 -74.4646 40 -74.4612 41 -74.4430 42 -74.4462 43 -74.4389 44 -74.4458 45 -74.4450 46 -74.4634 47 -74.5074 48 -74.4505 49 -73.9173 50 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333 -0.2393 -0.02504 334 -0.2355 -0.03117 335 -0.2246 -0.03481 336 -0.1982 -0.01363 337 -0.1974 -0.01311 338 -0.1930 -0.01011 339 -0.1229 -0.00001 340 -0.0310 -0.00000 341 -0.0188 -0.00000 342 -0.0172 -0.00000 343 -0.0153 -0.00000 344 -0.0146 -0.00000 345 -0.0096 -0.00000 346 -0.0027 -0.00000 347 0.0052 -0.00000 348 0.0079 -0.00000 349 0.0132 -0.00000 350 0.0137 -0.00000 351 0.0170 -0.00000 352 0.0183 -0.00000 353 0.1164 -0.00000 354 0.2795 -0.00000 355 0.2802 -0.00000 356 0.2823 -0.00000 357 0.3094 -0.00000 358 0.3111 -0.00000 359 0.3198 -0.00000 360 0.3895 -0.00000 361 0.6245 -0.00000 362 0.6576 -0.00000 363 0.7246 -0.00000 364 1.4933 0.00000 365 1.7621 0.00000 366 1.7692 0.00000 367 1.7701 0.00000 368 1.7712 0.00000 369 1.7714 0.00000 370 1.7752 0.00000 371 1.8148 0.00000 372 2.0943 0.00000 373 2.1030 0.00000 374 2.1117 0.00000 375 2.1165 0.00000 376 2.1199 0.00000 377 2.1267 0.00000 378 2.1473 0.00000 379 2.2064 0.00000 380 2.2828 0.00000 381 2.2992 0.00000 382 2.3028 0.00000 383 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.88787 E6 (eV) : -20.0481 E8 (eV) : -17.8398 % E8 : 47.09 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 391735.86653390949.01743************ -427.58258 -323.17673 139.32908 Hartree401907.62214401297.48348************ -282.07548 -223.46614 123.23562 E(xc) -2991.67913 -2992.40969 -3010.03541 -0.48077 -0.49803 0.14148 Local ************************811596.76032 696.72396 538.63817 -261.38086 n-local 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-.176E+02 0.999E-01 -.882E-01 0.121E+00 ----------------------------------------------------------------------------------------------- -.210E+02 -.965E+01 0.159E+01 -.142E-12 -.853E-13 0.161E-10 0.209E+02 0.978E+01 0.139E+01 0.114E+00 -.142E+00 -.298E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.98416 6.35618 0.05854 -0.002775 0.007984 -0.202701 9.59833 8.75665 0.05837 0.000862 0.012571 -0.214141 8.21256 6.35607 0.05884 0.009931 0.003772 -0.182071 6.82671 8.75671 0.05867 0.011525 0.016779 -0.188752 12.36990 3.95563 0.05863 -0.007890 0.000482 -0.191241 10.98419 1.55539 0.05843 -0.002015 0.009957 -0.213645 9.59847 3.95573 0.05844 0.014001 0.001708 -0.208866 2.66886 1.55527 0.05828 -0.008017 -0.002345 -0.218748 15.14176 8.75668 0.05881 0.000042 0.015516 -0.180547 13.75577 6.35615 0.05872 -0.007776 0.008381 -0.191296 12.36987 8.75654 0.05872 -0.007451 0.006190 -0.188296 5.44071 6.35614 0.05853 0.002406 0.003167 -0.201897 8.21256 1.55529 0.05847 0.009225 0.003770 -0.206710 6.82673 3.95566 0.05887 0.006859 -0.000887 -0.176784 5.44071 1.55530 0.05873 0.003156 0.002665 -0.187145 4.05477 3.95562 0.05873 -0.002311 -0.001792 -0.187126 12.36999 7.15602 2.32802 -0.003846 -0.005139 0.162964 10.98411 4.75564 2.32803 -0.002810 -0.003047 0.174901 9.59827 7.15638 2.32815 -0.005684 0.020560 0.168741 13.75664 4.75589 2.32858 0.046239 0.002019 0.190474 10.98396 9.55635 2.32817 -0.014900 -0.012512 0.175152 4.05504 2.35561 2.32835 0.013039 0.008531 0.183937 8.21259 9.55644 2.32764 0.017627 -0.013601 0.146533 12.37058 2.35556 2.32811 0.042620 0.004099 0.173172 8.21176 4.75610 2.32878 -0.040429 0.033143 0.204175 6.82602 7.15552 2.32874 -0.029608 -0.039439 0.212776 5.44038 4.75605 2.32963 -0.011832 0.012090 0.265061 15.14205 7.15515 2.32891 0.022871 -0.062397 0.218532 9.59819 2.35545 2.32790 0.002613 -0.003667 0.159312 13.75584 9.55629 2.32810 -0.007572 -0.020202 0.173092 6.82598 2.35555 2.32848 -0.046803 0.008934 0.189135 16.52757 9.55531 2.32869 0.006239 -0.078204 0.218917 5.44208 3.15143 4.59655 0.006371 0.004886 0.000541 4.05834 5.54916 4.59904 -0.069111 -0.027273 -0.147226 2.67115 3.15054 4.58693 -0.007114 -0.002866 0.026577 12.36747 5.54589 4.58009 0.003451 -0.002890 0.034824 6.82854 0.75012 4.58209 0.019384 0.016961 0.054347 10.98246 7.94792 4.58297 -0.003389 -0.002353 0.040774 4.05281 0.74795 4.58144 0.005780 0.002470 0.034408 13.75432 7.95093 4.58077 0.004935 0.008201 0.046913 9.59641 5.54583 4.58339 0.004474 -0.039052 0.072230 8.21223 3.15143 4.58366 0.031683 -0.016703 0.042285 6.82277 5.55100 4.59983 0.012864 -0.004435 0.003358 10.98273 3.14634 4.58298 -0.023434 0.027835 0.084961 8.21051 7.94926 4.58228 0.006097 0.019691 0.031452 1.27916 0.74903 4.57923 0.001425 0.008562 0.049657 5.43937 7.94404 4.59310 0.031229 -0.101891 0.191249 9.59903 0.75139 4.58068 -0.017908 0.008948 0.054104 6.84337 3.92717 6.89461 0.016840 -0.057641 0.077537 5.43938 1.52600 6.88246 -0.014023 0.065050 -0.001952 4.04130 3.92453 6.89309 -0.054308 -0.118505 -0.313794 8.21240 1.53525 6.89280 -0.010139 0.096112 0.229749 5.43532 6.35299 6.90455 -0.060153 -0.234883 0.012490 15.13097 8.75514 6.87994 0.016101 -0.017512 0.032171 13.73169 6.34858 6.87371 -0.022749 0.001395 -0.110473 12.36380 8.74210 6.88664 -0.002391 0.010606 -0.028474 2.66321 1.53133 6.88283 0.024955 0.045484 0.003639 12.35958 3.93818 6.88437 0.035442 -0.004883 -0.001600 10.98378 1.53934 6.88978 0.006538 -0.007202 -0.049148 9.60392 3.93749 6.90201 -0.163715 -0.067545 0.377820 9.59710 8.73837 6.88740 0.002022 -0.007518 -0.014467 8.23066 6.34545 6.89340 -0.035737 0.057822 -0.200649 6.83376 8.74955 6.88420 -0.010872 -0.005986 0.014616 10.98135 6.34049 6.89007 -0.014266 -0.002244 -0.034215 8.45673 3.26755 9.23676 1.328563 0.392584 1.620541 8.13846 5.48512 9.06127 1.692641 0.911221 -6.969956 5.61932 4.93070 9.43357 0.350203 -0.776213 0.466714 5.13219 6.33112 9.42071 -0.596073 -0.032960 0.114504 8.00657 5.30863 9.90845 1.007384 3.475240 6.146593 4.82153 5.44312 9.11947 -0.489944 1.801327 -1.099305 8.88569 3.52902 10.62791 0.701484 -5.723624 -2.238666 6.27105 4.64677 10.68504 0.339567 -4.425359 4.453168 7.77148 4.34373 11.16556 -4.061643 4.786056 -2.984200 ----------------------------------------------------------------------------------- total drift: 0.003800 -0.007135 0.007125 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -449.3530174745 eV energy without entropy= -449.3567074619 energy(sigma->0) = -449.35424747 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.797 2 0.377 0.217 7.203 7.797 3 0.376 0.217 7.203 7.796 4 0.376 0.217 7.203 7.797 5 0.376 0.217 7.204 7.797 6 0.377 0.216 7.205 7.798 7 0.377 0.217 7.204 7.798 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.203 7.797 10 0.376 0.217 7.204 7.797 11 0.377 0.217 7.203 7.797 12 0.377 0.217 7.203 7.797 13 0.376 0.217 7.204 7.797 14 0.376 0.217 7.203 7.797 15 0.376 0.217 7.203 7.797 16 0.376 0.217 7.203 7.797 17 0.367 0.277 7.197 7.841 18 0.367 0.277 7.197 7.841 19 0.367 0.276 7.199 7.842 20 0.366 0.276 7.200 7.842 21 0.367 0.276 7.199 7.842 22 0.366 0.276 7.199 7.841 23 0.367 0.277 7.199 7.842 24 0.367 0.277 7.197 7.841 25 0.366 0.276 7.200 7.842 26 0.366 0.275 7.199 7.841 27 0.366 0.275 7.199 7.839 28 0.366 0.276 7.199 7.841 29 0.367 0.277 7.196 7.840 30 0.367 0.277 7.198 7.842 31 0.367 0.276 7.198 7.841 32 0.367 0.276 7.199 7.842 33 0.365 0.272 7.197 7.833 34 0.365 0.271 7.201 7.836 35 0.365 0.273 7.195 7.833 36 0.365 0.273 7.197 7.835 37 0.365 0.273 7.197 7.835 38 0.365 0.272 7.197 7.834 39 0.365 0.273 7.196 7.834 40 0.365 0.273 7.197 7.836 41 0.365 0.272 7.199 7.836 42 0.366 0.272 7.198 7.835 43 0.365 0.272 7.197 7.834 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.200 7.837 46 0.366 0.273 7.197 7.836 47 0.366 0.275 7.188 7.830 48 0.366 0.273 7.198 7.837 49 0.370 0.213 7.216 7.799 50 0.375 0.214 7.203 7.792 51 0.363 0.206 7.220 7.788 52 0.374 0.218 7.199 7.790 53 0.358 0.223 7.192 7.774 54 0.375 0.214 7.206 7.795 55 0.373 0.211 7.212 7.796 56 0.376 0.215 7.201 7.792 57 0.375 0.215 7.201 7.791 58 0.375 0.214 7.203 7.792 59 0.375 0.214 7.202 7.792 60 0.374 0.220 7.197 7.791 61 0.376 0.215 7.201 7.792 62 0.380 0.218 7.215 7.812 63 0.375 0.214 7.205 7.793 64 0.376 0.215 7.201 7.792 65 0.680 0.158 0.061 0.898 66 1.264 0.890 0.457 2.611 67 1.170 0.857 0.397 2.424 68 1.163 0.624 0.349 2.135 69 0.143 0.673 0.000 0.816 70 0.150 0.636 0.000 0.785 71 0.155 0.624 0.000 0.780 72 0.155 0.622 0.000 0.778 73 0.517 0.658 0.107 1.282 -------------------------------------------------- tot 29.10 21.43 462.23 512.76 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): 8085.964 User time (sec): 6589.929 System time (sec): 1496.036 Elapsed time (sec): 8089.914 Maximum memory used (kb): 220156. Average memory used (kb): N/A Minor page faults: 230241 Major page faults: 0 Voluntary context switches: 4124