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 2024.09.18 05:49:51 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 7 2.77 11 2.77 2 2.77 5 2.77 17 2.79 19 2.79 18 2.79 2 0.410 0.912 0.002- 11 2.77 15 2.77 4 2.77 8 2.77 1 2.77 3 2.77 23 2.79 21 2.79 19 2.79 3 0.410 0.662 0.002- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.79 25 2.79 26 2.79 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 2.79 32 2.79 26 2.80 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 2.79 24 2.79 20 2.79 6 0.910 0.162 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 29 2.79 24 2.80 32 2.80 7 0.660 0.412 0.002- 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 14 2.77 18 2.79 29 2.79 25 2.80 8 0.160 0.162 0.002- 4 2.77 6 2.77 5 2.77 2 2.77 16 2.77 15 2.77 23 2.79 24 2.79 22 2.80 9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 11 2.77 10 2.77 12 2.77 30 2.79 32 2.79 28 2.80 10 0.910 0.662 0.002- 1 2.77 11 2.77 5 2.77 12 2.77 9 2.77 16 2.77 17 2.79 20 2.79 28 2.79 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 2.79 21 2.79 17 2.79 12 0.160 0.662 0.002- 14 2.77 16 2.77 3 2.77 10 2.77 9 2.77 4 2.77 26 2.79 28 2.79 27 2.80 13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.79 31 2.80 14 0.410 0.412 0.002- 13 2.77 15 2.77 3 2.77 7 2.77 12 2.77 16 2.77 31 2.79 25 2.79 27 2.80 15 0.410 0.162 0.002- 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 8 2.77 31 2.79 22 2.79 21 2.79 16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 12 2.77 10 2.77 14 2.77 20 2.79 22 2.79 27 2.80 17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.76 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77 28 2.77 10 2.79 1 2.79 11 2.79 18 0.743 0.495 0.080- 36 2.75 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 2.79 7 2.79 1 2.79 19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 41 2.77 17 2.77 25 2.77 18 2.77 26 2.77 3 2.79 1 2.79 2 2.79 20 0.994 0.496 0.080- 36 2.76 34 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.79 10 2.79 5 2.79 21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.76 19 2.77 23 2.77 17 2.77 31 2.77 22 2.77 30 2.77 11 2.79 15 2.79 2 2.79 22 0.243 0.246 0.080- 35 2.76 39 2.76 33 2.77 31 2.77 24 2.77 20 2.77 27 2.77 21 2.77 23 2.77 16 2.79 15 2.79 8 2.80 23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.76 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.78 4 2.79 2 2.79 8 2.79 24 0.994 0.246 0.080- 46 2.76 35 2.76 44 2.76 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77 32 2.78 5 2.79 8 2.79 6 2.80 25 0.493 0.496 0.080- 41 2.76 42 2.76 26 2.77 43 2.77 27 2.77 19 2.77 31 2.77 18 2.77 29 2.77 14 2.79 3 2.79 7 2.80 26 0.243 0.745 0.080- 45 2.76 47 2.77 25 2.77 28 2.77 32 2.77 27 2.77 43 2.77 19 2.77 23 2.78 12 2.79 3 2.79 4 2.80 27 0.243 0.496 0.081- 34 2.76 43 2.76 28 2.77 33 2.77 20 2.77 26 2.77 25 2.77 22 2.77 31 2.77 16 2.80 14 2.80 12 2.80 28 0.994 0.745 0.080- 40 2.76 34 2.76 27 2.77 20 2.77 26 2.77 47 2.77 32 2.77 17 2.77 30 2.78 12 2.79 10 2.79 9 2.80 29 0.743 0.245 0.080- 42 2.76 44 2.76 48 2.76 18 2.77 30 2.77 24 2.77 31 2.77 25 2.77 32 2.78 13 2.79 6 2.79 7 2.79 30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.78 9 2.79 11 2.79 13 2.79 31 0.493 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.79 14 2.79 13 2.80 32 0.994 0.995 0.080- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 47 2.78 9 2.79 4 2.79 6 2.80 33 0.327 0.328 0.158- 31 2.76 27 2.77 22 2.77 43 2.77 34 2.77 35 2.77 42 2.77 37 2.77 39 2.78 51 2.78 49 2.80 50 2.80 34 0.077 0.578 0.158- 27 2.76 20 2.76 47 2.76 28 2.76 35 2.77 33 2.77 43 2.77 36 2.77 40 2.78 55 2.79 53 2.81 51 2.81 35 0.077 0.328 0.158- 22 2.76 24 2.76 20 2.77 34 2.77 36 2.77 33 2.77 39 2.77 51 2.77 46 2.78 44 2.78 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.76 44 2.77 35 2.77 41 2.77 38 2.77 34 2.77 40 2.78 55 2.78 64 2.81 58 2.81 37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.80 56 2.81 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.76 45 2.77 40 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- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.828 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 38 2.77 48 2.77 47 2.77 34 2.78 36 2.78 55 2.79 54 2.80 56 2.80 41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 19 2.77 36 2.77 43 2.77 38 2.77 45 2.78 62 2.80 64 2.80 60 2.83 42 0.577 0.328 0.158- 29 2.76 31 2.76 25 2.76 41 2.76 44 2.77 48 2.77 37 2.77 33 2.77 43 2.77 49 2.80 52 2.82 60 2.82 43 0.327 0.578 0.158- 47 2.76 27 2.76 25 2.77 33 2.77 34 2.77 26 2.77 45 2.77 41 2.77 42 2.77 62 2.80 53 2.80 49 2.81 44 0.827 0.328 0.158- 29 2.76 24 2.76 18 2.77 42 2.77 48 2.77 41 2.77 46 2.77 36 2.77 35 2.78 58 2.79 59 2.81 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.76 39 2.77 47 2.77 38 2.77 43 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.81 46 0.077 0.078 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.78 47 2.78 57 2.80 59 2.80 63 2.81 47 0.078 0.827 0.158- 43 2.76 34 2.76 26 2.77 28 2.77 45 2.77 40 2.77 32 2.78 46 2.78 48 2.78 63 2.79 54 2.79 53 2.80 48 0.827 0.078 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77 47 2.78 54 2.80 59 2.80 52 2.81 49 0.413 0.409 0.237- 52 2.75 60 2.75 50 2.78 62 2.79 42 2.80 53 2.80 33 2.80 51 2.81 43 2.81 50 0.411 0.160 0.237- 56 2.76 61 2.77 51 2.77 52 2.77 57 2.78 49 2.78 37 2.80 39 2.80 33 2.80 51 0.161 0.408 0.237- 57 2.75 58 2.76 50 2.77 35 2.77 33 2.78 53 2.80 55 2.80 49 2.81 34 2.81 52 0.661 0.161 0.238- 49 2.75 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81 42 2.82 53 0.160 0.661 0.237- 68 2.56 54 2.78 63 2.79 55 2.79 62 2.79 51 2.80 49 2.80 47 2.80 43 2.80 34 2.81 54 0.909 0.912 0.237- 52 2.76 59 2.76 56 2.77 55 2.78 53 2.78 63 2.79 47 2.79 40 2.80 48 2.80 55 0.908 0.661 0.236- 64 2.75 56 2.76 58 2.77 36 2.78 54 2.78 53 2.79 40 2.79 34 2.79 51 2.80 56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.80 37 2.81 57 0.161 0.160 0.237- 51 2.75 63 2.75 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 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80 36 2.81 59 0.911 0.161 0.237- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80 44 2.81 60 0.661 0.410 0.238- 49 2.75 58 2.76 52 2.77 59 2.77 62 2.77 64 2.78 65 2.78 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 62 2.76 63 2.76 50 2.77 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 2.16 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.79 41 2.80 43 2.80 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.79 54 2.79 47 2.79 45 2.80 46 2.81 64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.78 41 2.80 36 2.81 38 2.81 65 0.595 0.343 0.323- 71 1.21 66 2.27 60 2.78 66 0.451 0.570 0.305- 69 1.16 62 2.16 65 2.27 67 0.251 0.507 0.326- 70 1.05 68 1.53 68 0.127 0.656 0.325- 70 0.96 67 1.53 53 2.56 69 0.438 0.573 0.345- 66 1.16 70 0.150 0.566 0.312- 68 0.96 67 1.05 71 0.626 0.345 0.363- 65 1.21 72 0.325 0.468 0.378- 73 0.456 0.469 0.382- 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) 0.659999810 0.662243770 0.001544970 0.410013260 0.912271900 0.001511320 0.410090730 0.662218130 0.001600320 0.160043190 0.912302170 0.001579670 0.910009410 0.412177900 0.001571960 0.910014980 0.162250380 0.001526590 0.660110790 0.412210400 0.001532200 0.159980010 0.162203280 0.001500070 0.910000370 0.912291210 0.001611130 0.909972650 0.662246820 0.001577330 0.659971460 0.912235990 0.001580160 0.160042710 0.662215370 0.001555600 0.660085080 0.162208140 0.001536720 0.410092910 0.412193740 0.001615140 0.410050930 0.162204690 0.001588470 0.160032540 0.412179160 0.001584700 0.743394970 0.745458700 0.080314140 0.743404960 0.495466870 0.080328340 0.493279010 0.745649880 0.080338600 0.993641270 0.495527730 0.080374130 0.493344930 0.995435800 0.080344040 0.243425160 0.245582860 0.080364010 0.243492380 0.995483960 0.080247390 0.993617520 0.245543960 0.080351490 0.493035590 0.495696830 0.080423580 0.243319020 0.745243730 0.080438020 0.243241110 0.495588850 0.080539930 0.993739120 0.745071580 0.080445320 0.743402570 0.245492260 0.080301010 0.743414990 0.995375970 0.080337910 0.493081320 0.245587570 0.080386470 0.993693000 0.994957020 0.080454550 0.327070850 0.328435310 0.158138710 0.077110670 0.577988330 0.157950930 0.077161290 0.328312990 0.157889720 0.826999530 0.577818130 0.157647260 0.577208030 0.078431600 0.157753850 0.577000200 0.827977610 0.157754000 0.326950740 0.078095730 0.157693340 0.826862470 0.828368100 0.157686740 0.577209880 0.577594520 0.157843080 0.577192700 0.328284270 0.157776330 0.326740190 0.578309000 0.158235540 0.826866520 0.328072250 0.157844880 0.326892240 0.828275240 0.157711410 0.076668490 0.078265070 0.157639550 0.077651240 0.827037980 0.158375900 0.826868080 0.078491170 0.157723590 0.413287720 0.408945390 0.237282490 0.411280590 0.159505570 0.236801190 0.160516930 0.408289720 0.236593580 0.660805280 0.160617140 0.237545360 0.160119440 0.660584560 0.237497240 0.909345530 0.911909450 0.236804420 0.908133620 0.661481860 0.236276540 0.660218860 0.910797790 0.236896720 0.160787610 0.159884020 0.236822750 0.910100700 0.410381160 0.236873430 0.910828940 0.160538330 0.236968430 0.660962880 0.409978040 0.238088270 0.410906940 0.910268730 0.236936450 0.411935520 0.661032020 0.237102230 0.161040520 0.911391840 0.236888170 0.660561410 0.660549490 0.236999270 0.594506570 0.342763900 0.322858460 0.451357210 0.570172180 0.305008680 0.251121700 0.507170870 0.325514290 0.126925750 0.655561610 0.324613570 0.438353420 0.573021960 0.344542440 0.149690220 0.566275870 0.312127200 0.625504930 0.344718440 0.362608960 0.324768750 0.468481030 0.377684510 0.455612260 0.469424550 0.381776610 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) 0.65999981 0.66224377 0.00154497 0.41001326 0.91227190 0.00151132 0.41009073 0.66221813 0.00160032 0.16004319 0.91230217 0.00157967 0.91000941 0.41217790 0.00157196 0.91001498 0.16225038 0.00152659 0.66011079 0.41221040 0.00153220 0.15998001 0.16220328 0.00150007 0.91000037 0.91229121 0.00161113 0.90997265 0.66224682 0.00157733 0.65997146 0.91223599 0.00158016 0.16004271 0.66221537 0.00155560 0.66008508 0.16220814 0.00153672 0.41009291 0.41219374 0.00161514 0.41005093 0.16220469 0.00158847 0.16003254 0.41217916 0.00158470 0.74339497 0.74545870 0.08031414 0.74340496 0.49546687 0.08032834 0.49327901 0.74564988 0.08033860 0.99364127 0.49552773 0.08037413 0.49334493 0.99543580 0.08034404 0.24342516 0.24558286 0.08036401 0.24349238 0.99548396 0.08024739 0.99361752 0.24554396 0.08035149 0.49303559 0.49569683 0.08042358 0.24331902 0.74524373 0.08043802 0.24324111 0.49558885 0.08053993 0.99373912 0.74507158 0.08044532 0.74340257 0.24549226 0.08030101 0.74341499 0.99537597 0.08033791 0.49308132 0.24558757 0.08038647 0.99369300 0.99495702 0.08045455 0.32707085 0.32843531 0.15813871 0.07711067 0.57798833 0.15795093 0.07716129 0.32831299 0.15788972 0.82699953 0.57781813 0.15764726 0.57720803 0.07843160 0.15775385 0.57700020 0.82797761 0.15775400 0.32695074 0.07809573 0.15769334 0.82686247 0.82836810 0.15768674 0.57720988 0.57759452 0.15784308 0.57719270 0.32828427 0.15777633 0.32674019 0.57830900 0.15823554 0.82686652 0.32807225 0.15784488 0.32689224 0.82827524 0.15771141 0.07666849 0.07826507 0.15763955 0.07765124 0.82703798 0.15837590 0.82686808 0.07849117 0.15772359 0.41328772 0.40894539 0.23728249 0.41128059 0.15950557 0.23680119 0.16051693 0.40828972 0.23659358 0.66080528 0.16061714 0.23754536 0.16011944 0.66058456 0.23749724 0.90934553 0.91190945 0.23680442 0.90813362 0.66148186 0.23627654 0.66021886 0.91079779 0.23689672 0.16078761 0.15988402 0.23682275 0.91010070 0.41038116 0.23687343 0.91082894 0.16053833 0.23696843 0.66096288 0.40997804 0.23808827 0.41090694 0.91026873 0.23693645 0.41193552 0.66103202 0.23710223 0.16104052 0.91139184 0.23688817 0.66056141 0.66054949 0.23699927 0.59450657 0.34276390 0.32285846 0.45135721 0.57017218 0.30500868 0.25112170 0.50717087 0.32551429 0.12692575 0.65556161 0.32461357 0.43835342 0.57302196 0.34454244 0.14969022 0.56627587 0.31212720 0.62550493 0.34471844 0.36260896 0.32476875 0.46848103 0.37768451 0.45561226 0.46942455 0.38177661 position of ions in cartesian coordinates (Angst): 10.98846558 6.35855752 0.04488511 9.60290819 8.75921166 0.04390749 8.21760678 6.35831134 0.04649316 6.83168314 8.75950230 0.04589322 12.37406931 3.95754102 0.04566923 10.98867062 1.55785290 0.04435112 9.60364878 3.95785307 0.04451411 2.67284777 1.55740066 0.04358065 15.14632169 8.75939707 0.04680721 13.75990605 6.35858681 0.04582524 12.37397037 8.75886687 0.04590746 5.44533441 6.35828484 0.04519393 8.21748898 1.55744733 0.04464542 6.83163351 3.95769311 0.04692371 5.44536655 1.55741420 0.04614889 4.05915869 3.95755312 0.04603936 12.37435699 7.15754869 2.33331953 10.98865080 4.75724308 2.33373207 9.60240647 7.15938431 2.33403015 13.76333280 4.75782743 2.33506238 10.98781281 9.55771286 2.33418820 4.06020614 2.35797272 2.33476837 8.21798986 9.55817527 2.33138028 12.37729723 2.35759922 2.33440464 8.21410572 4.75945105 2.33649902 6.82887390 7.15548464 2.33691854 5.44406104 4.75841428 2.33987927 15.14775125 7.15383174 2.33713062 9.60290282 2.35710282 2.33293807 13.75998257 9.55713840 2.33401010 6.82814482 2.35801794 2.33542089 16.53246710 9.55311584 2.33739878 5.44686576 3.15348352 4.59431104 4.05896698 5.54957587 4.58885558 2.67546570 3.15230906 4.58707728 12.37196534 5.54794169 4.58003323 6.83422854 0.75306385 4.58312993 10.98699439 7.94985699 4.58313429 4.05778944 0.74983898 4.58137197 13.75935673 7.95360629 4.58118022 9.60133322 5.54579469 4.58572228 8.21910410 3.15203330 4.58378303 6.82836181 5.55265479 4.59712419 10.98603714 3.14999758 4.58577457 8.21572266 7.95271469 4.58189695 1.28387420 0.75146490 4.57980924 5.44555425 7.94083510 4.60120198 9.60251446 0.75363581 4.58225081 6.84904699 3.92650396 6.89362879 5.44403723 1.53149850 6.87964586 4.04296816 3.92020852 6.87361429 8.21665413 1.54217128 6.90126580 5.43714479 6.34262656 6.89986780 15.13694528 8.75573159 6.87973970 13.73527639 6.35124202 6.86440352 12.36874068 8.74505794 6.88242124 2.66894485 1.53513220 6.88027223 12.36512130 3.94028956 6.88174461 10.98820425 1.54141459 6.88450459 9.60072085 3.93641899 6.91703864 9.60171186 8.73997815 6.88357549 8.23148464 6.34692286 6.88839180 6.83769407 8.75076174 6.88217284 10.98529983 6.34228983 6.88540057 8.49132831 3.29105999 9.37981718 8.16487205 5.47452882 8.86123800 5.59563668 4.86961946 9.45697544 5.04128525 6.29439852 9.43080735 8.03649795 5.50189109 10.00978911 4.79872168 5.43711826 9.06804818 8.84583888 3.30982658 10.53466510 6.19767891 4.49813756 10.97264620 7.65355801 4.50719681 11.09153158 -------------------------------------------------------------------------------------------------------- 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 4610 (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) : 0.4227256E+04 (-0.2538740E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14308.777596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66436785 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405863.62433741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03309519 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00228480 eigenvalues EBANDS = 2480.28120420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.25609494 eV energy without entropy = 4227.25381014 energy(sigma->0) = 4227.25533334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4330223E+04 (-0.3924044E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14308.777596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66436785 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405863.62433741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03309519 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00319280 eigenvalues EBANDS = -1849.93667077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.96725763 eV energy without entropy = -102.96406483 energy(sigma->0) = -102.96619337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) :-0.3222778E+03 (-0.3014442E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14308.777596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66436785 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405863.62433741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03309519 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00671607 eigenvalues EBANDS = -2172.22438378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.24506178 eV energy without entropy = -425.25177784 energy(sigma->0) = -425.24730046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.8571341E+01 (-0.8458746E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14308.777596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66436785 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405863.62433741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03309519 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01099355 eigenvalues EBANDS = -2180.80000211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.81640262 eV energy without entropy = -433.82739617 energy(sigma->0) = -433.82006714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.2900300E+00 (-0.2892728E+00) number of electron 674.0000009 magnetization 69.7935453 augmentation part 188.5370576 magnetization 54.5065836 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14308.777596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10026E+02 rms(broyden)= 0.10026E+02 rms(prec ) = 0.10095E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66436785 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405863.62433741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03309519 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01105766 eigenvalues EBANDS = -2181.09009621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.10643261 eV energy without entropy = -434.11749027 energy(sigma->0) = -434.11011850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9679 total energy-change (2. order) : 0.5504059E+02 (-0.1127719E+02) number of electron 674.0000010 magnetization 66.6624009 augmentation part 198.7185170 magnetization 49.1722864 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.424307 electrons x Angstroem Tr[quadrupol] -14298.160082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005267 eV added-field ion interaction -0.346558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69887E+01 rms(broyden)= 0.69884E+01 rms(prec ) = 0.73176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0112 1.0112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30051299 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405092.38781803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.33600106 PAW double counting = 52108.32610445 -50399.78076051 entropy T*S EENTRO = -0.00156313 eigenvalues EBANDS = -2813.90587383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.06584040 eV energy without entropy = -379.06427727 energy(sigma->0) = -379.06531936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) :-0.2804967E+03 (-0.2906844E+02) number of electron 674.0000009 magnetization 64.8828458 augmentation part 185.9894476 magnetization 45.7384983 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -4.825190 electrons x Angstroem Tr[quadrupol] -14316.482100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.681141 eV added-field ion interaction -68.042025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13278E+02 rms(broyden)= 0.13278E+02 rms(prec ) = 0.16857E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7080 1.2201 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.92917140 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405839.00662082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.82391881 PAW double counting = 56764.63407914 -55096.75832848 entropy T*S EENTRO = -0.00554822 eigenvalues EBANDS = -2227.22673263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -659.56250419 eV energy without entropy = -659.55695597 energy(sigma->0) = -659.56065478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) : 0.1502817E+03 (-0.1058521E+02) number of electron 674.0000010 magnetization 62.6175245 augmentation part 197.7831206 magnetization 49.6582722 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 3.031450 electrons x Angstroem Tr[quadrupol] -14315.355035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.268850 eV added-field ion interaction 78.926719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91744E+01 rms(broyden)= 0.91738E+01 rms(prec ) = 0.10735E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6812 1.5091 0.3621 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.31020758 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405551.39566187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.97362486 PAW double counting = 59144.11400178 -57503.52384951 entropy T*S EENTRO = -0.00631061 eigenvalues EBANDS = -2484.80033110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -509.28076226 eV energy without entropy = -509.27445165 energy(sigma->0) = -509.27865873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) : 0.1046138E+03 (-0.6215877E+01) number of electron 674.0000010 magnetization 60.5370450 augmentation part 201.1546202 magnetization 47.5830802 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.290844 electrons x Angstroem Tr[quadrupol] -14298.074927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002475 eV added-field ion interaction -9.307959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50073E+01 rms(broyden)= 0.50065E+01 rms(prec ) = 0.64169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7199 1.7448 0.5639 0.4397 0.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.34190387 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405065.21801243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.84345756 PAW double counting = 61302.13517121 -59684.21161033 entropy T*S EENTRO = 0.00461505 eigenvalues EBANDS = -2758.61008464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.66700310 eV energy without entropy = -404.67161815 energy(sigma->0) = -404.66854145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) : 0.3311390E+02 (-0.3016963E+01) number of electron 674.0000010 magnetization 58.1405362 augmentation part 200.7970074 magnetization 41.6945305 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.558149 electrons x Angstroem Tr[quadrupol] -14310.786667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009114 eV added-field ion interaction -14.531940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18148E+01 rms(broyden)= 0.18144E+01 rms(prec ) = 0.18561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7462 2.0313 0.5257 0.5257 0.5173 0.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.11128373 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405401.82354824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90878069 PAW double counting = 61342.13227599 -59716.26270418 entropy T*S EENTRO = -0.00826763 eigenvalues EBANDS = -2392.65848109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.55310411 eV energy without entropy = -371.54483648 energy(sigma->0) = -371.55034823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10276 total energy-change (2. order) :-0.6611036E+01 (-0.6452551E+00) number of electron 674.0000010 magnetization 57.3735158 augmentation part 200.9400374 magnetization 39.9903232 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.447803 electrons x Angstroem Tr[quadrupol] -14311.716862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005867 eV added-field ion interaction 15.667221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27184E+01 rms(broyden)= 0.27182E+01 rms(prec ) = 0.35104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6952 2.0924 0.7022 0.4556 0.4556 0.1319 0.3337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.31369208 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405411.18554989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.65657895 PAW double counting = 62063.05144369 -60442.64159182 entropy T*S EENTRO = 0.00088153 eigenvalues EBANDS = -2413.40715134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.16414020 eV energy without entropy = -378.16502172 energy(sigma->0) = -378.16443404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9956 total energy-change (2. order) : 0.5760867E+01 (-0.2649167E+00) number of electron 674.0000010 magnetization 55.2305997 augmentation part 200.8813015 magnetization 38.6368374 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.128216 electrons x Angstroem Tr[quadrupol] -14308.529714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction 1.808029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12882E+01 rms(broyden)= 0.12881E+01 rms(prec ) = 0.13337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6987 2.0853 0.7345 0.7345 0.4966 0.4966 0.1319 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45988604 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405351.84477161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.83973393 PAW double counting = 62247.76262546 -60629.16695504 entropy T*S EENTRO = -0.01657667 eigenvalues EBANDS = -2452.48477237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.40327365 eV energy without entropy = -372.38669699 energy(sigma->0) = -372.39774810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) :-0.6757153E+01 (-0.1752507E+00) number of electron 674.0000010 magnetization 53.2324106 augmentation part 200.8396868 magnetization 36.9383150 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.368777 electrons x Angstroem Tr[quadrupol] -14306.557581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003979 eV added-field ion interaction 7.400867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11605E+01 rms(broyden)= 0.11605E+01 rms(prec ) = 0.12637E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7007 2.0313 0.9457 0.9457 0.1319 0.4420 0.4420 0.4260 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.04922623 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405318.65907303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.36000862 PAW double counting = 62241.22821035 -60621.88532901 entropy T*S EENTRO = -0.00158531 eigenvalues EBANDS = -2494.29944135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.16042689 eV energy without entropy = -379.15884158 energy(sigma->0) = -379.15989845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) :-0.4200868E+01 (-0.1364748E+00) number of electron 674.0000010 magnetization 50.6082286 augmentation part 200.6889714 magnetization 34.5855202 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.476736 electrons x Angstroem Tr[quadrupol] -14305.752354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006649 eV added-field ion interaction 8.145063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12190E+01 rms(broyden)= 0.12190E+01 rms(prec ) = 0.14066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 1.6878 1.6878 0.8671 0.5521 0.4919 0.4919 0.1319 0.2706 0.2130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.79075152 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405316.26733275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16602262 PAW double counting = 62214.51226654 -60594.18718814 entropy T*S EENTRO = 0.00007079 eigenvalues EBANDS = -2500.42344166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36129447 eV energy without entropy = -383.36136526 energy(sigma->0) = -383.36131806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) :-0.3806134E+01 (-0.1063613E+00) number of electron 674.0000010 magnetization 48.8026128 augmentation part 200.3844683 magnetization 33.5048988 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.566970 electrons x Angstroem Tr[quadrupol] -14306.401333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009404 eV added-field ion interaction 7.995081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90648E+00 rms(broyden)= 0.90647E+00 rms(prec ) = 0.99610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7186 1.8689 1.8689 0.6959 0.6959 0.5315 0.5315 0.4012 0.1319 0.2301 0.2301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.63801403 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405349.36887166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.59524138 PAW double counting = 62164.72661706 -60542.97005240 entropy T*S EENTRO = -0.00533445 eigenvalues EBANDS = -2469.83059894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.16742837 eV energy without entropy = -387.16209392 energy(sigma->0) = -387.16565022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10245 total energy-change (2. order) :-0.2443657E+01 (-0.4893972E-01) number of electron 674.0000010 magnetization 46.2009818 augmentation part 200.2965895 magnetization 31.3703923 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.579910 electrons x Angstroem Tr[quadrupol] -14306.842694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009839 eV added-field ion interaction 8.177552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75601E+00 rms(broyden)= 0.75599E+00 rms(prec ) = 0.80243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7089 1.9560 1.9560 0.7345 0.7345 0.5721 0.5721 0.4054 0.1319 0.2626 0.2626 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.82005108 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405361.68494721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.72185820 PAW double counting = 62137.77952645 -60515.69039270 entropy T*S EENTRO = -0.00041468 eigenvalues EBANDS = -2458.60432342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.61108567 eV energy without entropy = -389.61067099 energy(sigma->0) = -389.61094745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10961 total energy-change (2. order) :-0.2958631E+01 (-0.5660800E-01) number of electron 674.0000010 magnetization 42.0634312 augmentation part 200.3015574 magnetization 27.9197745 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.570624 electrons x Angstroem Tr[quadrupol] -14308.218560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009526 eV added-field ion interaction 26.774471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59663E+00 rms(broyden)= 0.59662E+00 rms(prec ) = 0.61217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7703 2.1186 2.1186 0.9470 0.9470 0.6695 0.6695 0.4679 0.4679 0.1319 0.2685 0.2187 0.2187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.41728252 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405369.84080132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.53448709 PAW double counting = 62116.64351591 -60494.60547504 entropy T*S EENTRO = -0.01088314 eigenvalues EBANDS = -2469.75539907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.56971645 eV energy without entropy = -392.55883331 energy(sigma->0) = -392.56608874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11865 total energy-change (2. order) :-0.4108537E+01 (-0.1181829E+00) number of electron 674.0000010 magnetization 37.5581712 augmentation part 200.3508460 magnetization 24.8643235 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.524717 electrons x Angstroem Tr[quadrupol] -14308.909655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008055 eV added-field ion interaction 29.317146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61079E+00 rms(broyden)= 0.61078E+00 rms(prec ) = 0.64140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8119 2.8052 1.9346 1.2234 1.2234 0.6273 0.6273 0.4768 0.4768 0.1319 0.3327 0.2589 0.2224 0.2143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.96142865 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405376.46840550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.71205105 PAW double counting = 62104.03561046 -60482.34376955 entropy T*S EENTRO = -0.01939278 eigenvalues EBANDS = -2466.60333199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.67825304 eV energy without entropy = -396.65886027 energy(sigma->0) = -396.67178878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12133 total energy-change (2. order) :-0.3377310E+01 (-0.1319195E+00) number of electron 674.0000010 magnetization 33.6762050 augmentation part 200.2775266 magnetization 22.5768079 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.480887 electrons x Angstroem Tr[quadrupol] -14309.835361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006765 eV added-field ion interaction 26.868283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52026E+00 rms(broyden)= 0.52024E+00 rms(prec ) = 0.53902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8444 3.3023 1.9921 1.3601 1.3601 0.6251 0.6251 0.4885 0.4885 0.4613 0.1319 0.2989 0.2496 0.2280 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.51385565 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405396.41876044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.47575968 PAW double counting = 62064.40914307 -60442.63540773 entropy T*S EENTRO = -0.01551094 eigenvalues EBANDS = -2445.43219910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.05556321 eV energy without entropy = -400.04005227 energy(sigma->0) = -400.05039289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11921 total energy-change (2. order) :-0.3525864E+01 (-0.9613796E-01) number of electron 674.0000010 magnetization 26.7390167 augmentation part 200.1411974 magnetization 17.0197348 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.404822 electrons x Angstroem Tr[quadrupol] -14310.532673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004794 eV added-field ion interaction 20.202661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53118E+00 rms(broyden)= 0.53116E+00 rms(prec ) = 0.55814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 4.4803 2.1413 1.4703 1.4703 0.6733 0.6733 0.4966 0.4966 0.5183 0.3657 0.1319 0.2606 0.2383 0.2131 0.2131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.85020454 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405415.48043381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.84250726 PAW double counting = 61983.23613740 -60360.93814117 entropy T*S EENTRO = -0.01460894 eigenvalues EBANDS = -2421.12464877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.58142688 eV energy without entropy = -403.56681794 energy(sigma->0) = -403.57655724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13185 total energy-change (2. order) :-0.4562610E+01 (-0.2154793E+00) number of electron 674.0000010 magnetization 23.6440589 augmentation part 199.9185994 magnetization 16.7079637 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.270142 electrons x Angstroem Tr[quadrupol] -14312.079173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002135 eV added-field ion interaction 11.063441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54149E+00 rms(broyden)= 0.54146E+00 rms(prec ) = 0.56186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9193 4.8842 2.2445 1.4946 1.4946 0.6976 0.6976 0.5130 0.5130 0.4498 0.4498 0.1319 0.2755 0.2592 0.2165 0.2165 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.71364381 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405447.36780122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.35392344 PAW double counting = 61813.35744161 -60190.05513442 entropy T*S EENTRO = -0.02967596 eigenvalues EBANDS = -2382.16399114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.14403728 eV energy without entropy = -408.11436132 energy(sigma->0) = -408.13414529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) :-0.1801509E+01 (-0.4185449E-01) number of electron 674.0000010 magnetization 23.4057066 augmentation part 199.8530103 magnetization 17.9574884 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.177372 electrons x Angstroem Tr[quadrupol] -14312.634386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000920 eV added-field ion interaction 6.734907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51950E+00 rms(broyden)= 0.51949E+00 rms(prec ) = 0.52768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8770 4.8826 2.1893 1.4866 1.4866 0.6899 0.6899 0.5115 0.5115 0.4638 0.4638 0.2411 0.1319 0.2862 0.2567 0.2219 0.2133 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.38632438 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405454.18396612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.81993514 PAW double counting = 61734.84256474 -60111.23912593 entropy T*S EENTRO = -0.03090387 eigenvalues EBANDS = -2371.58793098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.94554603 eV energy without entropy = -409.91464217 energy(sigma->0) = -409.93524474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10803 total energy-change (2. order) :-0.2711944E+00 (-0.2728020E-02) number of electron 674.0000010 magnetization 24.9187486 augmentation part 199.8497514 magnetization 19.6071217 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.171176 electrons x Angstroem Tr[quadrupol] -14312.651323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000857 eV added-field ion interaction 5.988916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51897E+00 rms(broyden)= 0.51897E+00 rms(prec ) = 0.52701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8854 4.9096 2.1215 1.4686 1.4686 1.0336 0.6965 0.6965 0.5302 0.5302 0.4850 0.4850 0.1319 0.3059 0.2585 0.2218 0.2218 0.2050 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.64039692 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405454.56498503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56246162 PAW double counting = 61728.97500355 -60105.36498815 entropy T*S EENTRO = -0.03056694 eigenvalues EBANDS = -2370.48161899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.21674043 eV energy without entropy = -410.18617348 energy(sigma->0) = -410.20655144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10644 total energy-change (2. order) : 0.4681473E+00 (-0.5039639E-02) number of electron 674.0000010 magnetization 28.3777321 augmentation part 199.8706364 magnetization 22.1164242 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.191645 electrons x Angstroem Tr[quadrupol] -14312.311384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001074 eV added-field ion interaction 6.705062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49554E+00 rms(broyden)= 0.49554E+00 rms(prec ) = 0.50804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9802 5.6262 2.6479 2.0292 1.3990 1.3990 0.7133 0.7133 0.6038 0.6038 0.5061 0.5061 0.1319 0.3160 0.3160 0.2536 0.2536 0.2197 0.2120 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.35632479 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405452.06424066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.00368405 PAW double counting = 61769.10855449 -60145.57768723 entropy T*S EENTRO = -0.03096734 eigenvalues EBANDS = -2373.59181780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74859309 eV energy without entropy = -409.71762576 energy(sigma->0) = -409.73827065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13159 total energy-change (2. order) : 0.8005408E+00 (-0.2264652E-01) number of electron 674.0000010 magnetization 31.8634310 augmentation part 199.8864368 magnetization 23.5327534 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.263016 electrons x Angstroem Tr[quadrupol] -14311.968375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002024 eV added-field ion interaction 9.202118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49782E+00 rms(broyden)= 0.49781E+00 rms(prec ) = 0.51825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0190 5.8110 3.7963 2.0341 1.4130 1.4130 0.7586 0.6975 0.6975 0.5033 0.5033 0.4876 0.4876 0.3357 0.1319 0.2582 0.2582 0.2241 0.2109 0.1891 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.85243217 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405453.52000201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.99228935 PAW double counting = 61848.11494459 -60224.67683765 entropy T*S EENTRO = -0.01449234 eigenvalues EBANDS = -2374.74394303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.94805231 eV energy without entropy = -408.93355996 energy(sigma->0) = -408.94322153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12452 total energy-change (2. order) : 0.5041451E+00 (-0.1297931E-01) number of electron 674.0000010 magnetization 33.8377643 augmentation part 199.9247369 magnetization 24.1910151 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.270898 electrons x Angstroem Tr[quadrupol] -14311.376380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002147 eV added-field ion interaction 10.286122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50653E+00 rms(broyden)= 0.50653E+00 rms(prec ) = 0.51456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9925 5.7361 4.2213 2.0465 1.4201 1.4201 0.7029 0.7029 0.6948 0.5189 0.5189 0.4861 0.4861 0.3403 0.1319 0.2586 0.2586 0.2222 0.2119 0.1854 0.1643 0.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.93631273 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405444.39287547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.65887555 PAW double counting = 61903.89442141 -60280.68649531 entropy T*S EENTRO = -0.00893269 eigenvalues EBANDS = -2384.89277008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.44390726 eV energy without entropy = -408.43497457 energy(sigma->0) = -408.44092969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10534 total energy-change (2. order) : 0.3512162E+00 (-0.3250705E-02) number of electron 674.0000010 magnetization 26.3778000 augmentation part 199.9334652 magnetization 16.2132761 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.285025 electrons x Angstroem Tr[quadrupol] -14311.209998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002377 eV added-field ion interaction 11.672950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56382E+00 rms(broyden)= 0.56382E+00 rms(prec ) = 0.57010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 7.4042 2.0839 1.5946 1.5946 1.4655 1.4655 0.8535 0.7009 0.7009 0.5782 0.5782 0.4654 0.4654 0.3904 0.1319 0.3166 0.2685 0.2462 0.2286 0.2093 0.1923 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.32291074 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405442.79391566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.10785854 PAW double counting = 61921.62386974 -60298.36648985 entropy T*S EENTRO = -0.00905606 eigenvalues EBANDS = -2388.02542514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.09269110 eV energy without entropy = -408.08363503 energy(sigma->0) = -408.08967241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14767 total energy-change (2. order) :-0.1854862E+01 (-0.6251974E-01) number of electron 674.0000010 magnetization 20.2596346 augmentation part 199.8977011 magnetization 12.6570134 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.185592 electrons x Angstroem Tr[quadrupol] -14312.164666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001008 eV added-field ion interaction 7.047011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55251E+00 rms(broyden)= 0.55250E+00 rms(prec ) = 0.57458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 10.1568 2.1874 1.7930 1.7930 1.5716 1.5716 0.8694 0.8694 0.6354 0.6354 0.6231 0.4767 0.4767 0.4070 0.1319 0.3285 0.2795 0.2436 0.2436 0.2234 0.2099 0.1915 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.69834097 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405447.24120072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.18473254 PAW double counting = 61812.58757209 -60189.39466430 entropy T*S EENTRO = -0.02184745 eigenvalues EBANDS = -2378.80804326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.94755355 eV energy without entropy = -409.92570609 energy(sigma->0) = -409.94027106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15006 total energy-change (2. order) :-0.1300709E+01 (-0.6077402E-01) number of electron 674.0000010 magnetization 13.5362407 augmentation part 199.8738749 magnetization 8.8228273 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.089995 electrons x Angstroem Tr[quadrupol] -14313.146126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 2.611605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65081E+00 rms(broyden)= 0.65080E+00 rms(prec ) = 0.67399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 13.4251 2.2430 1.8944 1.8944 1.6767 1.6767 0.9670 0.9670 0.6516 0.6516 0.5358 0.4863 0.4863 0.3895 0.3895 0.3202 0.1319 0.2552 0.2552 0.2261 0.2100 0.1906 0.1700 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.26370626 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405449.99603207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90874511 PAW double counting = 61691.35977533 -60068.02832926 entropy T*S EENTRO = -0.02642081 eigenvalues EBANDS = -2371.77726369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.24826253 eV energy without entropy = -411.22184172 energy(sigma->0) = -411.23945559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14413 total energy-change (2. order) :-0.1053189E+01 (-0.3811996E-01) number of electron 674.0000010 magnetization 9.0160474 augmentation part 199.8894174 magnetization 6.6494335 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.027900 electrons x Angstroem Tr[quadrupol] -14313.872231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.726413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57812E+00 rms(broyden)= 0.57811E+00 rms(prec ) = 0.60519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 16.0562 2.1485 1.8962 1.8962 1.7254 1.7254 0.9715 0.9715 0.6867 0.6867 0.5138 0.5138 0.5086 0.4544 0.4544 0.3566 0.1319 0.2929 0.2655 0.2431 0.2292 0.2091 0.1937 0.1694 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92590205 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405440.99245204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72536728 PAW double counting = 61602.68903322 -59979.39990178 entropy T*S EENTRO = 0.00113077 eigenvalues EBANDS = -2377.29808749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.30145139 eV energy without entropy = -412.30258215 energy(sigma->0) = -412.30182831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12364 total energy-change (2. order) :-0.6502905E+00 (-0.1083219E-01) number of electron 674.0000010 magnetization 7.0649648 augmentation part 199.8987716 magnetization 5.6090081 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.066500 electrons x Angstroem Tr[quadrupol] -14314.102060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -1.136151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42592E+00 rms(broyden)= 0.42592E+00 rms(prec ) = 0.44811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3139 16.5622 2.1211 1.8920 1.8920 1.7215 1.7215 0.9588 0.9588 0.7038 0.7038 0.5330 0.5086 0.5086 0.4443 0.4443 0.3636 0.1319 0.2794 0.2783 0.2364 0.2364 0.2136 0.2136 0.1896 0.1719 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51605731 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405430.53597680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94687236 PAW double counting = 61606.00693846 -59983.06160368 entropy T*S EENTRO = 0.01513937 eigenvalues EBANDS = -2386.88672547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.95174184 eV energy without entropy = -412.96688122 energy(sigma->0) = -412.95678830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.4681586E+00 (-0.2516280E-02) number of electron 674.0000010 magnetization 6.3012350 augmentation part 199.9139437 magnetization 5.0895649 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.075552 electrons x Angstroem Tr[quadrupol] -14314.080490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction -1.065392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33716E+00 rms(broyden)= 0.33715E+00 rms(prec ) = 0.35740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2954 16.8339 2.1022 1.9314 1.9314 1.7090 1.7090 0.9268 0.9268 0.6971 0.6971 0.5079 0.5079 0.5589 0.4896 0.4896 0.3670 0.3523 0.3523 0.1319 0.2690 0.2690 0.2375 0.2310 0.2091 0.1933 0.1695 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58677845 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405422.52445446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38905131 PAW double counting = 61615.07674363 -59992.35240826 entropy T*S EENTRO = 0.01243386 eigenvalues EBANDS = -2394.65560158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.41990045 eV energy without entropy = -413.43233431 energy(sigma->0) = -413.42404507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) :-0.2095452E+00 (-0.1176462E-02) number of electron 674.0000010 magnetization 5.6615812 augmentation part 199.9356514 magnetization 4.6012616 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.072092 electrons x Angstroem Tr[quadrupol] -14313.919413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction -1.016593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30469E+00 rms(broyden)= 0.30469E+00 rms(prec ) = 0.32621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 17.4344 2.1031 2.1031 2.0106 1.7407 1.7407 0.9915 0.9915 0.9070 0.9070 0.6553 0.6553 0.5020 0.5020 0.5009 0.4384 0.4384 0.3507 0.1319 0.2965 0.2647 0.2450 0.2284 0.2092 0.1946 0.1876 0.1698 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63559298 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405414.13477447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11025446 PAW double counting = 61625.22929857 -60002.67653206 entropy T*S EENTRO = 0.00972765 eigenvalues EBANDS = -2402.85056938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62944565 eV energy without entropy = -413.63917331 energy(sigma->0) = -413.63268820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11407 total energy-change (2. order) :-0.3722497E+00 (-0.2411535E-02) number of electron 674.0000010 magnetization 5.4040566 augmentation part 199.9841821 magnetization 4.4905320 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.046686 electrons x Angstroem Tr[quadrupol] -14313.375816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -0.658343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26210E+00 rms(broyden)= 0.26209E+00 rms(prec ) = 0.29123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3765 18.9014 2.1234 2.1234 2.1367 2.1367 1.5347 1.1972 1.1972 0.9933 0.9933 0.6742 0.6742 0.5511 0.5511 0.4752 0.4752 0.4464 0.3647 0.1319 0.3083 0.2752 0.2588 0.2471 0.2278 0.2094 0.1928 0.1774 0.1704 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99393099 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405392.94103979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58759162 PAW double counting = 61659.22527265 -60037.07607594 entropy T*S EENTRO = 0.00705438 eigenvalues EBANDS = -2423.84598589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00169537 eV energy without entropy = -414.00874976 energy(sigma->0) = -414.00404683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.2418230E+00 (-0.2376947E-02) number of electron 674.0000010 magnetization 4.3379284 augmentation part 200.0367662 magnetization 3.4676560 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.012417 electrons x Angstroem Tr[quadrupol] -14312.444321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.175102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19713E+00 rms(broyden)= 0.19712E+00 rms(prec ) = 0.21028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3968 20.1452 2.3154 2.3154 1.9580 1.9580 1.3233 1.3233 1.3619 1.0633 1.0633 0.6883 0.6883 0.5604 0.5604 0.4812 0.4812 0.4834 0.4258 0.3510 0.1319 0.3061 0.2679 0.2587 0.2463 0.2280 0.2094 0.1928 0.1777 0.1696 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47723133 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405362.33529082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12333740 PAW double counting = 61716.90146440 -60095.34098302 entropy T*S EENTRO = 0.00759754 eigenvalues EBANDS = -2454.12443184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24351839 eV energy without entropy = -414.25111593 energy(sigma->0) = -414.24605091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10786 total energy-change (2. order) :-0.2244497E+00 (-0.1376879E-02) number of electron 674.0000010 magnetization 3.3752122 augmentation part 200.0776006 magnetization 2.6714779 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.011356 electrons x Angstroem Tr[quadrupol] -14311.831969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.126250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15164E+00 rms(broyden)= 0.15164E+00 rms(prec ) = 0.16191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 20.9616 2.2823 2.2823 1.9206 1.9206 1.4188 1.4188 1.4187 1.0952 1.0952 0.7112 0.7112 0.5898 0.5898 0.5404 0.4869 0.4869 0.4431 0.3542 0.1319 0.3143 0.2876 0.2702 0.2477 0.2477 0.2276 0.2094 0.1928 0.1775 0.1699 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77858393 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405341.03139358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75541282 PAW double counting = 61733.07431776 -60111.78051163 entropy T*S EENTRO = 0.00420876 eigenvalues EBANDS = -2475.31614274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46796807 eV energy without entropy = -414.47217683 energy(sigma->0) = -414.46937099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10635 total energy-change (2. order) :-0.1228776E+00 (-0.8682398E-03) number of electron 674.0000010 magnetization 2.7069583 augmentation part 200.1028060 magnetization 2.2001270 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.052454 electrons x Angstroem Tr[quadrupol] -14311.556981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 2.304713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15116E+00 rms(broyden)= 0.15116E+00 rms(prec ) = 0.17920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 21.2272 2.4741 2.4741 1.7525 1.7525 1.4765 1.4765 1.5375 1.0517 1.0517 0.7532 0.7532 0.6182 0.6182 0.4920 0.4920 0.5216 0.4901 0.3615 0.3615 0.1319 0.3028 0.2734 0.2520 0.2501 0.2277 0.2094 0.1923 0.1886 0.1779 0.1697 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95696988 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405326.54328484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56109086 PAW double counting = 61726.00262819 -60104.71857538 entropy T*S EENTRO = 0.00240178 eigenvalues EBANDS = -2491.89963282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59084572 eV energy without entropy = -414.59324750 energy(sigma->0) = -414.59164631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10835 total energy-change (2. order) :-0.2096208E-01 (-0.7484606E-03) number of electron 674.0000010 magnetization 2.2131629 augmentation part 200.1273011 magnetization 1.8440153 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.074799 electrons x Angstroem Tr[quadrupol] -14310.806628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction 1.724290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10722E+00 rms(broyden)= 0.10722E+00 rms(prec ) = 0.12502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 21.3730 2.8090 2.8090 1.5170 1.5170 1.7582 1.5697 1.5697 0.9525 0.9525 0.8511 0.8511 0.6515 0.6515 0.5456 0.5456 0.4741 0.4741 0.4236 0.3790 0.1319 0.3192 0.2998 0.2668 0.2566 0.2467 0.2279 0.2094 0.1928 0.1779 0.1709 0.1709 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.37646370 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405306.77083158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45647153 PAW double counting = 61731.20742240 -60109.98208738 entropy T*S EENTRO = 0.00023356 eigenvalues EBANDS = -2510.94703664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.61180780 eV energy without entropy = -414.61204136 energy(sigma->0) = -414.61188565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11396 total energy-change (2. order) :-0.1483057E+00 (-0.9597168E-03) number of electron 674.0000010 magnetization 1.2528492 augmentation part 200.1442663 magnetization 0.9933239 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.136408 electrons x Angstroem Tr[quadrupol] -14310.036187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000544 eV added-field ion interaction 5.993469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76724E-01 rms(broyden)= 0.76719E-01 rms(prec ) = 0.85989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 21.9697 3.2359 3.2359 2.0718 1.6013 1.6013 1.4362 1.4362 1.0967 1.0967 0.9186 0.9186 0.6752 0.6752 0.5773 0.5773 0.4808 0.4808 0.4597 0.4027 0.3544 0.1319 0.3109 0.2824 0.2674 0.2504 0.2487 0.2278 0.2094 0.1928 0.1776 0.1700 0.1700 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.64526251 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405281.59316421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23771211 PAW double counting = 61743.19050600 -60122.00606088 entropy T*S EENTRO = -0.00074870 eigenvalues EBANDS = -2540.28117693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76011351 eV energy without entropy = -414.75936480 energy(sigma->0) = -414.75986394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12319 total energy-change (2. order) :-0.9843414E-01 (-0.1642797E-02) number of electron 674.0000010 magnetization 0.3722216 augmentation part 200.1610221 magnetization 0.3113028 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.212920 electrons x Angstroem Tr[quadrupol] -14308.717647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001326 eV added-field ion interaction 10.625789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55777E-01 rms(broyden)= 0.55763E-01 rms(prec ) = 0.57519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 22.8120 3.4336 3.4336 2.4513 1.6448 1.6448 1.2937 1.2937 1.1980 1.1980 1.0155 1.0155 0.6822 0.6822 0.5877 0.5877 0.4830 0.4830 0.5058 0.4541 0.3557 0.3557 0.1319 0.3051 0.2763 0.2598 0.2495 0.2482 0.2279 0.2094 0.1928 0.1777 0.1697 0.1697 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.27680060 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405243.02991708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04492144 PAW double counting = 61752.79461973 -60131.58157420 entropy T*S EENTRO = -0.00210517 eigenvalues EBANDS = -2583.40884957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85854765 eV energy without entropy = -414.85644249 energy(sigma->0) = -414.85784593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11225 total energy-change (2. order) :-0.9435923E-01 (-0.7803659E-03) number of electron 674.0000010 magnetization 0.0514621 augmentation part 200.1708840 magnetization 0.1606994 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.246139 electrons x Angstroem Tr[quadrupol] -14307.878106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001772 eV added-field ion interaction 11.549187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53090E-01 rms(broyden)= 0.53086E-01 rms(prec ) = 0.54467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 23.4269 4.5816 2.6406 2.6406 1.6402 1.6402 1.6487 1.2045 1.2045 1.1173 1.1173 1.0313 0.7614 0.6745 0.6745 0.5896 0.5896 0.4817 0.4817 0.5111 0.4220 0.3683 0.1319 0.3214 0.3040 0.2715 0.2580 0.2483 0.2449 0.2278 0.2094 0.1928 0.1777 0.1697 0.1697 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.19975212 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405219.68132833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88114722 PAW double counting = 61748.51541849 -60127.24260129 entropy T*S EENTRO = -0.00163372 eigenvalues EBANDS = -2607.67121798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95290688 eV energy without entropy = -414.95127316 energy(sigma->0) = -414.95236231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10898 total energy-change (2. order) :-0.8770201E-01 (-0.4712063E-03) number of electron 674.0000010 magnetization 0.2569581 augmentation part 200.1814583 magnetization 0.4016948 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.257445 electrons x Angstroem Tr[quadrupol] -14307.306247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001939 eV added-field ion interaction 11.311569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49283E-01 rms(broyden)= 0.49283E-01 rms(prec ) = 0.51060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 23.5279 4.9671 2.7269 2.7269 1.6350 1.6350 1.9473 1.1613 1.1613 1.2404 1.2404 0.9875 0.9875 0.6757 0.6757 0.5905 0.5905 0.5793 0.4830 0.4830 0.4700 0.3730 0.3730 0.1319 0.3112 0.3055 0.2702 0.2576 0.2278 0.2470 0.2454 0.2094 0.1928 0.1777 0.1697 0.1697 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.96196776 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405205.97753826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74978713 PAW double counting = 61749.35205810 -60128.09549743 entropy T*S EENTRO = -0.00160998 eigenvalues EBANDS = -2621.07733281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04060889 eV energy without entropy = -415.03899891 energy(sigma->0) = -415.04007223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11529 total energy-change (2. order) :-0.6436176E-01 (-0.6553848E-03) number of electron 674.0000010 magnetization 0.3806185 augmentation part 200.1766943 magnetization 0.4284428 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.271351 electrons x Angstroem Tr[quadrupol] -14306.663625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002154 eV added-field ion interaction 11.112937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46047E-01 rms(broyden)= 0.46046E-01 rms(prec ) = 0.51285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 23.5291 5.2351 2.8096 2.8096 1.6360 1.6360 1.7609 1.4342 1.4342 1.1662 1.1662 1.0054 1.0054 0.6850 0.6850 0.6505 0.5987 0.5987 0.4831 0.4831 0.5052 0.3994 0.3778 0.3462 0.1319 0.3069 0.2990 0.2690 0.2565 0.2278 0.2479 0.2440 0.2094 0.1928 0.1777 0.1697 0.1697 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.76312012 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405193.63999061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67591728 PAW double counting = 61757.52779444 -60136.27471056 entropy T*S EENTRO = -0.00201534 eigenvalues EBANDS = -2633.20264258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10497064 eV energy without entropy = -415.10295531 energy(sigma->0) = -415.10429887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11113 total energy-change (2. order) :-0.2383243E-01 (-0.3360965E-03) number of electron 674.0000010 magnetization 0.2571393 augmentation part 200.1703942 magnetization 0.2487398 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.271917 electrons x Angstroem Tr[quadrupol] -14306.351623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002163 eV added-field ion interaction 10.324821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41070E-01 rms(broyden)= 0.41070E-01 rms(prec ) = 0.46900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 23.6325 5.5758 2.8866 2.8866 1.6367 1.6367 1.8876 1.8876 1.1749 1.1749 1.1913 1.0399 1.0399 0.7639 0.6792 0.6792 0.5944 0.5944 0.5416 0.4817 0.4817 0.4641 0.4205 0.3660 0.1319 0.3273 0.3038 0.2879 0.2696 0.2566 0.2278 0.2481 0.2440 0.2094 0.1928 0.1777 0.1697 0.1697 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.97499518 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405188.78544214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66026534 PAW double counting = 61758.65163177 -60137.37006016 entropy T*S EENTRO = -0.00230412 eigenvalues EBANDS = -2637.30544555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12880308 eV energy without entropy = -415.12649896 energy(sigma->0) = -415.12803504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11322 total energy-change (2. order) :-0.6579214E-01 (-0.3102175E-03) number of electron 674.0000010 magnetization -0.0378415 augmentation part 200.1653241 magnetization -0.0414501 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.261194 electrons x Angstroem Tr[quadrupol] -14306.296033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001996 eV added-field ion interaction 9.917686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25761E-01 rms(broyden)= 0.25760E-01 rms(prec ) = 0.27825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 23.8580 7.0693 3.1449 3.1449 2.0465 2.0465 1.6388 1.6388 1.1754 1.1754 1.1473 1.1473 1.1248 0.8540 0.6780 0.6780 0.7105 0.5932 0.5932 0.5360 0.4822 0.4822 0.4276 0.3687 0.3644 0.1319 0.3074 0.3074 0.2710 0.2278 0.2606 0.2532 0.2485 0.2435 0.2094 0.1928 0.1777 0.1697 0.1697 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.56802778 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405188.30263401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60118510 PAW double counting = 61751.45462548 -60130.13086648 entropy T*S EENTRO = -0.00198015 eigenvalues EBANDS = -2637.43050952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19459521 eV energy without entropy = -415.19261506 energy(sigma->0) = -415.19393516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12173 total energy-change (2. order) :-0.8386985E-01 (-0.6396174E-03) number of electron 674.0000010 magnetization -0.0280979 augmentation part 200.1657342 magnetization 0.0158718 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.243626 electrons x Angstroem Tr[quadrupol] -14306.175111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001736 eV added-field ion interaction 9.250591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23558E-01 rms(broyden)= 0.23556E-01 rms(prec ) = 0.26125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5223 23.7968 8.4499 3.2380 3.2380 1.9514 1.9514 1.6397 1.6397 1.1726 1.1726 1.2039 1.2039 1.1704 0.8128 0.8128 0.6786 0.6786 0.5864 0.5864 0.5396 0.4829 0.4829 0.4388 0.4388 0.3719 0.1319 0.3513 0.3046 0.3046 0.2703 0.2094 0.2278 0.2585 0.2484 0.2484 0.2430 0.1928 0.1777 0.1697 0.1697 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.90119270 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405185.86904442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51300547 PAW double counting = 61746.45682276 -60125.13797339 entropy T*S EENTRO = -0.00177603 eigenvalues EBANDS = -2639.18824875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27846506 eV energy without entropy = -415.27668903 energy(sigma->0) = -415.27787305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11115 total energy-change (2. order) :-0.3514105E-01 (-0.1509202E-03) number of electron 674.0000010 magnetization 0.0202096 augmentation part 200.1625515 magnetization 0.0536797 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.237526 electrons x Angstroem Tr[quadrupol] -14306.112177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001651 eV added-field ion interaction 9.018965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17069E-01 rms(broyden)= 0.17068E-01 rms(prec ) = 0.19520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 23.7357 9.9149 3.3313 3.3313 2.1564 1.6400 1.6400 1.4981 1.4981 1.1735 1.1735 1.2312 1.2312 0.9113 0.9113 0.6812 0.6812 0.5942 0.5942 0.5925 0.5925 0.4818 0.4818 0.4445 0.3733 0.3733 0.1319 0.3238 0.3068 0.2997 0.2704 0.2094 0.2278 0.2575 0.2471 0.2471 0.2424 0.1928 0.1777 0.1697 0.1697 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.66965258 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405185.21678193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48111744 PAW double counting = 61748.64978002 -60127.34276630 entropy T*S EENTRO = -0.00175454 eigenvalues EBANDS = -2639.60040998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31360612 eV energy without entropy = -415.31185158 energy(sigma->0) = -415.31302127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11531 total energy-change (2. order) :-0.4999777E-01 (-0.1539942E-03) number of electron 674.0000010 magnetization -0.0400226 augmentation part 200.1598994 magnetization -0.0247324 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.230849 electrons x Angstroem Tr[quadrupol] -14306.044836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001559 eV added-field ion interaction 8.765440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15859E-01 rms(broyden)= 0.15858E-01 rms(prec ) = 0.19215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5540 23.8470 10.5547 3.4930 3.4930 1.6403 1.6403 1.9753 1.7128 1.7128 1.1746 1.1746 1.2062 1.2062 0.9836 0.9836 0.6815 0.6815 0.5947 0.5947 0.6244 0.6244 0.4816 0.4816 0.4759 0.4261 0.3715 0.3658 0.1319 0.3142 0.3053 0.2918 0.2700 0.2094 0.2278 0.2573 0.2467 0.2467 0.2417 0.1928 0.1777 0.1697 0.1697 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.41621896 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405184.55233560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43857481 PAW double counting = 61752.36731014 -60131.07491625 entropy T*S EENTRO = -0.00189638 eigenvalues EBANDS = -2640.00411616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36360389 eV energy without entropy = -415.36170751 energy(sigma->0) = -415.36297176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11198 total energy-change (2. order) :-0.4003114E-01 (-0.8536759E-04) number of electron 674.0000010 magnetization -0.0974908 augmentation part 200.1578537 magnetization -0.0752913 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.217427 electrons x Angstroem Tr[quadrupol] -14306.083055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001383 eV added-field ion interaction 7.607084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99271E-02 rms(broyden)= 0.99262E-02 rms(prec ) = 0.11830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5548 23.9399 10.8583 3.6072 3.6072 2.1245 2.1245 1.6404 1.6404 1.4954 1.1743 1.1743 1.2139 1.2139 1.0106 1.0106 0.6795 0.6795 0.6848 0.6848 0.5933 0.5933 0.5444 0.4819 0.4819 0.4384 0.3806 0.3806 0.1319 0.3459 0.3067 0.3067 0.2843 0.2695 0.2094 0.2278 0.2574 0.2467 0.2467 0.2413 0.1928 0.1777 0.1697 0.1697 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.25803903 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405186.87481959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40881334 PAW double counting = 61749.77463287 -60128.47142054 entropy T*S EENTRO = -0.00179369 eigenvalues EBANDS = -2636.54464306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40363503 eV energy without entropy = -415.40184134 energy(sigma->0) = -415.40303713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.2200277E-01 (-0.2831489E-04) number of electron 674.0000010 magnetization -0.0983963 augmentation part 200.1578931 magnetization -0.0656101 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.207941 electrons x Angstroem Tr[quadrupol] -14306.152110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001265 eV added-field ion interaction 7.275219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86286E-02 rms(broyden)= 0.86281E-02 rms(prec ) = 0.10321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5776 24.1301 11.1661 2.7551 2.4816 1.7796 1.7796 1.8053 1.8053 1.3300 1.3300 0.8927 0.8927 0.9846 0.9846 0.6479 0.6479 0.6316 0.6316 0.5495 0.5051 0.5051 0.4428 0.3658 0.3658 0.1280 0.3295 0.1684 0.1711 0.1711 0.1782 0.1909 0.2087 0.3075 0.3025 0.2770 0.2688 0.2526 0.2526 0.2448 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.92629186 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405188.82970399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39318280 PAW double counting = 61747.40697117 -60126.09682599 entropy T*S EENTRO = -0.00173552 eigenvalues EBANDS = -2634.27137472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42563780 eV energy without entropy = -415.42390228 energy(sigma->0) = -415.42505930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10530 total energy-change (2. order) :-0.1929323E-01 (-0.2300854E-04) number of electron 674.0000010 magnetization -0.0416331 augmentation part 200.1555569 magnetization -0.0109441 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.199322 electrons x Angstroem Tr[quadrupol] -14306.198400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001162 eV added-field ion interaction 6.378935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64579E-02 rms(broyden)= 0.64572E-02 rms(prec ) = 0.72691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5765 23.9968 11.6501 2.9180 2.4757 1.7759 1.7759 2.0065 2.0065 1.3112 1.3112 1.0512 1.0512 0.8907 0.8907 0.7561 0.6651 0.6651 0.5938 0.5938 0.5106 0.5106 0.4689 0.1280 0.3728 0.3728 0.3563 0.1683 0.1710 0.1710 0.1782 0.1908 0.2087 0.3173 0.3031 0.2976 0.2693 0.2644 0.2524 0.2524 0.2446 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.03011087 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405191.27578966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38392251 PAW double counting = 61745.90678844 -60124.58364331 entropy T*S EENTRO = -0.00169026 eigenvalues EBANDS = -2630.95218623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44493103 eV energy without entropy = -415.44324077 energy(sigma->0) = -415.44436761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) :-0.1260933E-01 (-0.1844595E-04) number of electron 674.0000010 magnetization -0.0388528 augmentation part 200.1541348 magnetization -0.0224421 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.195038 electrons x Angstroem Tr[quadrupol] -14306.201676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001113 eV added-field ion interaction 5.659914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40381E-02 rms(broyden)= 0.40377E-02 rms(prec ) = 0.44482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5772 23.9468 11.8412 3.5656 2.4618 1.7822 1.7822 2.0244 2.0244 1.2564 1.2564 1.2756 1.1650 0.8917 0.8917 0.8800 0.6538 0.6538 0.6083 0.6083 0.5170 0.5170 0.5057 0.4189 0.3716 0.3716 0.1280 0.3381 0.1683 0.1710 0.1710 0.1782 0.1910 0.2087 0.3071 0.3071 0.2851 0.2691 0.2415 0.2449 0.2527 0.2527 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.31113892 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405192.56297238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37748123 PAW double counting = 61746.08055912 -60124.75186581 entropy T*S EENTRO = -0.00173072 eigenvalues EBANDS = -2628.95770732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45754036 eV energy without entropy = -415.45580964 energy(sigma->0) = -415.45696345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8754 total energy-change (2. order) :-0.3429652E-02 (-0.5632432E-05) number of electron 674.0000010 magnetization -0.0525412 augmentation part 200.1542252 magnetization -0.0376942 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.190537 electrons x Angstroem Tr[quadrupol] -14306.494569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001062 eV added-field ion interaction 10.645732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35375E-02 rms(broyden)= 0.35373E-02 rms(prec ) = 0.44911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 23.9946 11.9217 4.1328 2.4350 1.7791 1.7791 1.9959 1.9959 1.5505 1.3093 1.3093 1.1142 0.8954 0.8954 0.9247 0.6417 0.6417 0.6417 0.6417 0.5761 0.5157 0.5157 0.5018 0.1173 0.3742 0.3742 0.3734 0.1681 0.1705 0.1705 0.1781 0.1912 0.2087 0.3315 0.3053 0.3053 0.2832 0.2691 0.2527 0.2527 0.2414 0.2447 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.29700801 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405193.47327209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37668064 PAW double counting = 61745.30289771 -60123.97255510 entropy T*S EENTRO = -0.00170752 eigenvalues EBANDS = -2633.03757825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46097001 eV energy without entropy = -415.45926249 energy(sigma->0) = -415.46040084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7556 total energy-change (2. order) :-0.1379556E-02 (-0.2591165E-05) number of electron 674.0000010 magnetization -0.0439607 augmentation part 200.1549279 magnetization -0.0269984 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.188082 electrons x Angstroem Tr[quadrupol] -14306.597665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001035 eV added-field ion interaction 12.192061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33515E-02 rms(broyden)= 0.33514E-02 rms(prec ) = 0.42256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5651 23.9917 12.0144 4.2749 1.7956 1.7956 2.3997 2.0823 2.0823 1.4709 1.3244 1.3244 1.2906 0.8958 0.8958 0.9577 0.6444 0.6444 0.6910 0.6397 0.6397 0.5186 0.5186 0.5134 0.4366 0.1180 0.3719 0.3719 0.3631 0.1681 0.1705 0.1705 0.1781 0.1912 0.2087 0.3159 0.3044 0.3044 0.2779 0.2691 0.2525 0.2525 0.2413 0.2449 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.84336424 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405193.94297703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37605157 PAW double counting = 61744.54186461 -60123.21208314 entropy T*S EENTRO = -0.00169575 eigenvalues EBANDS = -2634.11443066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46234957 eV energy without entropy = -415.46065381 energy(sigma->0) = -415.46178432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7109 total energy-change (2. order) :-0.8682610E-03 (-0.1534131E-05) number of electron 674.0000010 magnetization -0.0258220 augmentation part 200.1551666 magnetization -0.0118040 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.187524 electrons x Angstroem Tr[quadrupol] -14306.604696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001029 eV added-field ion interaction 12.155901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20350E-02 rms(broyden)= 0.20348E-02 rms(prec ) = 0.21929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4466 18.9209 10.5851 3.4583 2.3698 1.8611 1.8611 1.7277 1.7277 1.3346 1.3346 0.8875 0.8875 1.0593 0.8038 0.6922 0.6922 0.6158 0.6158 0.6227 0.5033 0.5033 0.1249 0.3823 0.3640 0.3640 0.1696 0.1682 0.1750 0.1794 0.2006 0.3130 0.3058 0.2994 0.2194 0.2771 0.2623 0.2575 0.2418 0.2488 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.80720962 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405194.18406867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37563788 PAW double counting = 61744.42333592 -60123.09463049 entropy T*S EENTRO = -0.00168981 eigenvalues EBANDS = -2633.83656888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46321783 eV energy without entropy = -415.46152802 energy(sigma->0) = -415.46265456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6954 total energy-change (2. order) :-0.2894074E-03 (-0.1457714E-05) number of electron 674.0000010 magnetization -0.0087449 augmentation part 200.1552772 magnetization 0.0002437 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.186569 electrons x Angstroem Tr[quadrupol] -14306.595239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001018 eV added-field ion interaction 11.537365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15613E-02 rms(broyden)= 0.15609E-02 rms(prec ) = 0.18470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 18.8195 11.4149 3.4771 2.3721 1.8021 1.8021 1.7814 1.7814 1.3428 1.3428 1.1165 0.8983 0.8983 0.8323 0.6890 0.6890 0.6206 0.6206 0.6390 0.5073 0.5073 0.4798 0.1133 0.3721 0.3721 0.3505 0.1681 0.1695 0.1749 0.1789 0.1930 0.2191 0.3123 0.3035 0.2993 0.2775 0.2626 0.2548 0.2415 0.2486 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.18868403 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405194.78809491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37673303 PAW double counting = 61744.23877246 -60122.91065092 entropy T*S EENTRO = -0.00168710 eigenvalues EBANDS = -2632.61482043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46350724 eV energy without entropy = -415.46182013 energy(sigma->0) = -415.46294487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6340 total energy-change (2. order) :-0.7824602E-04 (-0.4304709E-06) number of electron 674.0000010 magnetization -0.0095564 augmentation part 200.1549506 magnetization -0.0047954 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.186229 electrons x Angstroem Tr[quadrupol] -14306.593961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001015 eV added-field ion interaction 11.516309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64488E-03 rms(broyden)= 0.64422E-03 rms(prec ) = 0.69934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 19.0120 11.4246 3.5413 2.3721 1.7925 1.7925 1.8223 1.8223 1.5546 1.3165 1.3165 0.8887 0.8887 0.8973 0.7103 0.7103 0.6952 0.5952 0.5952 0.5933 0.5233 0.5233 0.1051 0.3934 0.3652 0.3652 0.1680 0.1694 0.1721 0.1781 0.1914 0.2191 0.3264 0.3122 0.3029 0.2962 0.2777 0.2628 0.2571 0.2414 0.2476 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.16763214 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405194.86991929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37726312 PAW double counting = 61744.51040129 -60123.18262263 entropy T*S EENTRO = -0.00169270 eigenvalues EBANDS = -2632.51220401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46358548 eV energy without entropy = -415.46189278 energy(sigma->0) = -415.46302125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4805 total energy-change (2. order) :-0.1414744E-03 (-0.3005212E-06) number of electron 674.0000010 magnetization -0.0117445 augmentation part 200.1550515 magnetization -0.0073845 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.185858 electrons x Angstroem Tr[quadrupol] -14306.597256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001011 eV added-field ion interaction 11.493402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59306E-03 rms(broyden)= 0.59243E-03 rms(prec ) = 0.62897E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 19.0492 11.5224 3.5845 2.3858 1.7994 1.7994 2.1460 1.6933 1.6933 1.3361 1.3361 0.9090 0.9090 0.9320 0.7058 0.7058 0.7190 0.6055 0.6055 0.6336 0.5390 0.5390 0.1048 0.4319 0.3811 0.3708 0.1914 0.1780 0.1722 0.1680 0.1692 0.2103 0.3486 0.3133 0.3133 0.3008 0.2938 0.2769 0.2634 0.2553 0.2412 0.2475 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.14472955 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405195.00537903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37702397 PAW double counting = 61744.45822218 -60123.13116211 entropy T*S EENTRO = -0.00169158 eigenvalues EBANDS = -2632.35302654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46372696 eV energy without entropy = -415.46203537 energy(sigma->0) = -415.46316310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3978 total energy-change (2. order) :-0.1367177E-03 (-0.1373770E-06) number of electron 674.0000010 magnetization -0.0107126 augmentation part 200.1550348 magnetization -0.0060653 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.185528 electrons x Angstroem Tr[quadrupol] -14306.626209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001007 eV added-field ion interaction 12.026539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63279E-03 rms(broyden)= 0.63222E-03 rms(prec ) = 0.67699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 19.0685 11.5823 3.5864 2.4918 1.8138 1.8138 2.2587 1.7390 1.7390 1.3370 1.3370 0.9017 0.9017 1.0248 0.8133 0.7067 0.7067 0.7052 0.6624 0.5447 0.5447 0.5434 0.5434 0.1052 0.4029 0.3687 0.3687 0.1690 0.1680 0.1724 0.1780 0.1911 0.2076 0.3352 0.3124 0.3049 0.2977 0.2815 0.2751 0.2616 0.2546 0.2415 0.2475 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.67786988 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405195.06493017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37686615 PAW double counting = 61744.50173948 -60123.17508999 entropy T*S EENTRO = -0.00169167 eigenvalues EBANDS = -2632.82618396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46386368 eV energy without entropy = -415.46217200 energy(sigma->0) = -415.46329978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3854 total energy-change (2. order) :-0.1203314E-03 (-0.1065953E-06) number of electron 674.0000010 magnetization -0.0096598 augmentation part 200.1550232 magnetization -0.0054862 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.185439 electrons x Angstroem Tr[quadrupol] -14306.625832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001006 eV added-field ion interaction 12.020764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56717E-03 rms(broyden)= 0.56653E-03 rms(prec ) = 0.58272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 11.8103 5.9613 3.0201 2.5072 2.5072 1.8926 1.8926 1.6247 1.4548 1.2017 1.2017 0.9592 0.7933 0.7933 0.7489 0.6941 0.6335 0.6335 0.5259 0.4949 0.4949 0.0998 0.4056 0.3839 0.3537 0.1681 0.1720 0.1720 0.1782 0.3286 0.3177 0.2133 0.2986 0.2858 0.2784 0.2624 0.2545 0.2383 0.2433 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.67209530 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405195.10277204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37675216 PAW double counting = 61744.56205294 -60123.23557799 entropy T*S EENTRO = -0.00168868 eigenvalues EBANDS = -2632.78240230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46398401 eV energy without entropy = -415.46229533 energy(sigma->0) = -415.46342111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5157 total energy-change (2. order) :-0.9707485E-04 (-0.1801175E-06) number of electron 674.0000010 magnetization -0.0091585 augmentation part 200.1550872 magnetization -0.0055931 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.187202 electrons x Angstroem Tr[quadrupol] -14306.201117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001025 eV added-field ion interaction 3.756907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17129E-02 rms(broyden)= 0.17126E-02 rms(prec ) = 0.24548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 11.8125 6.2105 3.2141 2.5094 2.5094 1.8173 1.8173 1.6175 1.5834 1.1839 1.1839 0.9518 0.7892 0.7892 0.7952 0.7368 0.6914 0.0168 0.5705 0.5705 0.6085 0.4557 0.4557 0.3939 0.3765 0.3548 0.1673 0.1700 0.1725 0.1776 0.2068 0.3293 0.3161 0.2988 0.2882 0.2761 0.2622 0.2403 0.2442 0.2442 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40821912 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405195.13100396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37661347 PAW double counting = 61744.57577842 -60123.24930175 entropy T*S EENTRO = -0.00168644 eigenvalues EBANDS = -2624.49025655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46408108 eV energy without entropy = -415.46239464 energy(sigma->0) = -415.46351893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3127 total energy-change (2. order) :-0.1534457E-04 (-0.3320625E-07) number of electron 674.0000010 magnetization -0.0091398 augmentation part 200.1551035 magnetization -0.0057741 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.187999 electrons x Angstroem Tr[quadrupol] -14305.973806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001034 eV added-field ion interaction -0.714470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19539E-02 rms(broyden)= 0.19537E-02 rms(prec ) = 0.28402E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1588 11.8110 6.2652 3.4912 2.4801 2.4801 1.7691 1.7691 1.6384 1.6384 1.2086 1.2086 1.0739 0.8075 0.8075 0.9368 0.0093 0.7401 0.6584 0.6108 0.6108 0.5790 0.4720 0.4720 0.3961 0.3961 0.3769 0.1673 0.1701 0.1725 0.1777 0.3468 0.2068 0.3141 0.3141 0.2988 0.2879 0.2332 0.2762 0.2623 0.2420 0.2464 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93683366 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405195.12389049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37657371 PAW double counting = 61744.57920488 -60123.25268220 entropy T*S EENTRO = -0.00168549 eigenvalues EBANDS = -2620.02600709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46409643 eV energy without entropy = -415.46241094 energy(sigma->0) = -415.46353460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2609 total energy-change (2. order) :-0.1677530E-05 (-0.1476007E-07) number of electron 674.0000010 magnetization -0.0091398 augmentation part 200.1551035 magnetization -0.0057741 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 0.188398 electrons x Angstroem Tr[quadrupol] -14305.860094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001038 eV added-field ion interaction -2.964439 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68685994 Ewald energy TEWEN = 355369.09692329 -Hartree energ DENC = -405195.12233001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37656542 PAW double counting = 61744.57988872 -60123.25337022 entropy T*S EENTRO = -0.00168526 eigenvalues EBANDS = -2617.77758330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46409810 eV energy without entropy = -415.46241285 energy(sigma->0) = -415.46353635 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0160 2 -74.0092 3 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-3.1215 1.00000 206 -3.0889 1.00000 207 -3.0710 1.00000 208 -3.0623 1.00000 209 -3.0542 1.00000 210 -3.0452 1.00000 211 -3.0352 1.00000 212 -3.0286 1.00000 213 -3.0213 1.00000 214 -3.0036 1.00000 215 -2.8335 1.00000 216 -2.7528 1.00000 217 -2.6549 1.00000 218 -2.6527 1.00000 219 -2.6498 1.00000 220 -2.6465 1.00000 221 -2.6417 1.00000 222 -2.6410 1.00000 223 -2.5822 1.00000 224 -2.5808 1.00000 225 -2.5772 1.00000 226 -2.5722 1.00000 227 -2.5699 1.00000 228 -2.5650 1.00000 229 -2.5244 1.00000 230 -2.5220 1.00000 231 -2.5149 1.00000 232 -2.4711 1.00000 233 -2.4576 1.00000 234 -2.4553 1.00000 235 -2.3810 1.00000 236 -2.3775 1.00000 237 -2.3738 1.00000 238 -2.3699 1.00000 239 -2.3656 1.00000 240 -2.3603 1.00000 241 -2.3299 1.00000 242 -2.2901 1.00000 243 -2.2820 1.00000 244 -2.2780 1.00000 245 -2.2716 1.00000 246 -2.1719 1.00000 247 -2.0104 1.00000 248 -1.9942 1.00000 249 -1.9904 1.00000 250 -1.9802 1.00000 251 -1.9778 1.00000 252 -1.9767 1.00000 253 -1.9733 1.00000 254 -1.9445 1.00000 255 -1.9237 1.00000 256 -1.9099 1.00000 257 -1.9059 1.00000 258 -1.9020 1.00000 259 -1.8936 1.00000 260 -1.8925 1.00000 261 -1.8899 1.00000 262 -1.8714 1.00000 263 -1.8692 1.00000 264 -1.8670 1.00000 265 -1.8636 1.00000 266 -1.8620 1.00000 267 -1.8494 1.00000 268 -1.7519 1.00000 269 -1.7080 1.00000 270 -1.6955 1.00000 271 -1.6921 1.00000 272 -1.6855 1.00000 273 -1.6759 1.00000 274 -1.6713 1.00000 275 -1.6521 1.00000 276 -1.6233 1.00000 277 -1.6189 1.00000 278 -1.6157 1.00000 279 -1.5919 1.00000 280 -1.5815 1.00000 281 -1.5792 1.00000 282 -1.5678 1.00000 283 -1.5655 1.00000 284 -1.5515 1.00000 285 -1.5441 1.00000 286 -1.5354 1.00000 287 -1.5045 1.00000 288 -1.4255 1.00000 289 -1.4132 1.00000 290 -1.4118 1.00000 291 -1.4051 1.00000 292 -1.4029 1.00000 293 -1.4013 1.00000 294 -1.3700 1.00000 295 -1.3058 1.00000 296 -1.2986 1.00000 297 -1.2923 1.00000 298 -1.1305 1.00000 299 -1.1019 1.00000 300 -1.0780 1.00000 301 -0.9029 1.00000 302 -0.8972 1.00000 303 -0.8927 1.00000 304 -0.8869 1.00000 305 -0.8839 1.00000 306 -0.8785 1.00000 307 -0.8267 1.00000 308 -0.8228 1.00000 309 -0.7365 1.00000 310 -0.7169 1.00000 311 -0.6864 1.00000 312 -0.6814 1.00000 313 -0.6785 1.00000 314 -0.6668 1.00000 315 -0.6081 1.00000 316 -0.5703 1.00000 317 -0.5636 1.00000 318 -0.5098 1.00003 319 -0.4854 1.00040 320 -0.4801 1.00067 321 -0.4756 1.00101 322 -0.3795 0.92333 323 -0.3635 0.73137 324 -0.3269 0.16143 325 -0.3195 0.08347 326 -0.3162 0.05551 327 -0.3083 0.00581 328 -0.3076 0.00222 329 -0.3066 -0.00189 330 -0.3057 -0.00553 331 -0.3013 -0.02008 332 -0.3003 -0.02266 333 -0.2983 -0.02690 334 -0.2948 -0.03193 335 -0.2834 -0.03436 336 -0.2566 -0.01257 337 -0.2559 -0.01205 338 -0.2514 -0.00920 339 -0.1178 -0.00000 340 -0.1040 -0.00000 341 -0.0748 -0.00000 342 -0.0723 -0.00000 343 -0.0710 -0.00000 344 -0.0701 -0.00000 345 -0.0683 -0.00000 346 -0.0603 -0.00000 347 -0.0543 -0.00000 348 -0.0515 -0.00000 349 -0.0469 -0.00000 350 -0.0459 -0.00000 351 -0.0415 -0.00000 352 -0.0390 -0.00000 353 0.0664 -0.00000 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----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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) -37.81163 E6 (eV) : -19.9985 E8 (eV) : -17.8132 % E8 : 47.11 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 390963.45729390352.84816************ -284.85610 -268.65620 54.98058 Hartree401117.18313400655.49555************ -218.20569 -186.12303 61.58317 E(xc) -2990.55387 -2991.00574 -3008.89724 -0.28326 -0.37771 -0.02339 Local ************************810362.74486 495.58926 452.59101 -116.79319 n-local 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-.168E+02 -.598E-03 0.332E-03 -.256E-01 ----------------------------------------------------------------------------------------------- -.418E+02 0.847E+01 0.114E+02 -.199E-12 -.142E-12 -.207E-10 0.418E+02 -.848E+01 -.178E+02 -.339E-02 0.288E-02 0.643E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.98847 6.35856 0.04489 -0.004371 0.002679 -0.060001 9.60291 8.75921 0.04391 0.006014 0.004907 -0.069914 8.21761 6.35831 0.04649 0.005721 0.006936 -0.041078 6.83168 8.75950 0.04589 -0.002548 0.002160 -0.039773 12.37407 3.95754 0.04567 0.002521 0.000550 -0.047665 10.98867 1.55785 0.04435 0.008030 0.001747 -0.053245 9.60365 3.95785 0.04451 0.000643 0.007643 -0.056797 2.67285 1.55740 0.04358 -0.002728 0.016006 -0.082008 15.14632 8.75940 0.04681 0.005347 0.002660 -0.027406 13.75991 6.35859 0.04583 -0.003238 0.005772 -0.053611 12.37397 8.75887 0.04591 -0.004631 0.006565 -0.052205 5.44533 6.35828 0.04519 0.004697 0.000667 -0.050309 8.21749 1.55745 0.04465 -0.000705 0.004454 -0.057537 6.83163 3.95769 0.04692 0.004464 0.006345 -0.029772 5.44537 1.55741 0.04615 -0.001004 0.001869 -0.045495 4.05916 3.95755 0.04604 0.001593 -0.000660 -0.046557 12.37436 7.15755 2.33332 -0.001940 -0.007029 -0.015429 10.98865 4.75724 2.33373 0.000059 -0.010533 -0.013747 9.60241 7.15938 2.33403 -0.006885 0.000851 -0.000613 13.76333 4.75783 2.33506 -0.008973 -0.010014 -0.038345 10.98781 9.55771 2.33419 0.003235 -0.000677 -0.003454 4.06021 2.35797 2.33477 0.000314 -0.011462 -0.019254 8.21799 9.55818 2.33138 0.001608 0.019232 -0.053963 12.37730 2.35760 2.33440 0.004702 -0.013844 0.001200 8.21411 4.75945 2.33650 -0.005169 -0.005335 0.012485 6.82887 7.15548 2.33692 -0.008342 -0.004607 0.018431 5.44406 4.75841 2.33988 -0.000200 -0.012145 -0.020681 15.14775 7.15383 2.33713 0.011096 -0.004854 0.004468 9.60290 2.35710 2.33294 0.007723 -0.008459 -0.020017 13.75998 9.55714 2.33401 -0.000066 -0.006136 -0.002108 6.82814 2.35802 2.33542 -0.001066 -0.000481 0.002408 16.53247 9.55312 2.33740 0.002971 -0.037489 0.040021 5.44687 3.15348 4.59431 0.035826 -0.016332 0.032976 4.05897 5.54958 4.58886 -0.028710 -0.003998 -0.016277 2.67547 3.15231 4.58708 -0.048286 -0.029111 0.005003 12.37197 5.54794 4.58003 -0.023650 -0.006618 0.047511 6.83423 0.75306 4.58313 0.007173 0.007738 0.083476 10.98699 7.94986 4.58313 -0.001837 -0.004703 0.061951 4.05779 0.74984 4.58137 0.002430 -0.003026 0.058708 13.75936 7.95361 4.58118 0.002262 0.020251 0.070050 9.60133 5.54579 4.58572 0.000203 -0.011713 0.092601 8.21910 3.15203 4.58378 0.032827 -0.009908 0.103810 6.82836 5.55265 4.59712 0.010730 -0.008372 0.055361 10.98604 3.15000 4.58577 -0.024404 0.015332 0.110666 8.21572 7.95271 4.58190 0.013595 0.001466 0.074544 1.28387 0.75146 4.57981 -0.001900 -0.008088 0.064047 5.44555 7.94084 4.60120 0.009772 -0.056975 0.177960 9.60251 0.75364 4.58225 -0.001615 -0.011873 0.086202 6.84905 3.92650 6.89363 -0.034693 -0.029027 -0.031813 5.44404 1.53150 6.87965 0.022682 0.035648 0.024832 4.04297 3.92021 6.87361 -0.058403 -0.114287 -0.271386 8.21665 1.54217 6.90127 -0.007172 -0.008987 -0.025623 5.43714 6.34263 6.89987 -0.033856 -0.133186 -0.080274 15.13695 8.75573 6.87974 -0.003208 -0.004242 0.042036 13.73528 6.35124 6.86440 -0.032434 0.002342 -0.097081 12.36874 8.74506 6.88242 0.001091 0.031306 -0.003565 2.66894 1.53513 6.88027 -0.000688 -0.001680 0.016176 12.36512 3.94029 6.88174 -0.026266 0.001878 0.020836 10.98820 1.54141 6.88450 -0.033554 0.017489 -0.004103 9.60072 3.93642 6.91704 0.020043 0.004377 0.008885 9.60171 8.73998 6.88358 -0.010912 0.002742 -0.020747 8.23148 6.34692 6.88839 -0.064112 -0.194776 0.376517 6.83769 8.75076 6.88217 0.005228 -0.006693 0.009333 10.98530 6.34229 6.88540 -0.006545 -0.019833 -0.015194 8.49133 3.29106 9.37982 1.658015 -0.373025 3.568255 8.16487 5.47453 8.86124 -0.269119 -0.295166 1.890212 5.59564 4.86962 9.45698 -1.485846 0.626452 -0.129171 5.04129 6.29440 9.43081 -0.164429 0.968053 0.571512 8.03650 5.50189 10.00979 1.143340 2.687239 -3.096708 4.79872 5.43712 9.06805 1.421516 -0.925382 0.022563 8.84584 3.30983 10.53467 -3.460014 0.086587 -3.798534 6.19768 4.49814 10.97265 -1.007052 -1.850914 -0.192514 7.65356 4.50720 11.09153 2.423097 -0.338305 1.028941 ----------------------------------------------------------------------------------- total drift: -0.000181 0.000010 0.013019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.2757237548 eV energy without entropy= -453.2740384983 energy(sigma->0) = -453.27516200 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.203 7.793 2 0.376 0.215 7.203 7.793 3 0.375 0.215 7.203 7.793 4 0.375 0.215 7.203 7.793 5 0.375 0.215 7.204 7.794 6 0.376 0.214 7.205 7.794 7 0.376 0.214 7.204 7.794 8 0.375 0.215 7.204 7.793 9 0.375 0.215 7.203 7.793 10 0.375 0.215 7.203 7.793 11 0.376 0.215 7.202 7.793 12 0.376 0.214 7.203 7.793 13 0.376 0.214 7.203 7.793 14 0.375 0.215 7.203 7.793 15 0.376 0.215 7.203 7.793 16 0.375 0.215 7.203 7.793 17 0.366 0.275 7.197 7.839 18 0.366 0.275 7.197 7.838 19 0.366 0.275 7.198 7.839 20 0.366 0.275 7.200 7.840 21 0.366 0.275 7.198 7.839 22 0.366 0.275 7.199 7.839 23 0.366 0.275 7.200 7.841 24 0.366 0.275 7.197 7.837 25 0.366 0.274 7.199 7.839 26 0.366 0.274 7.198 7.839 27 0.366 0.275 7.199 7.839 28 0.366 0.275 7.199 7.839 29 0.366 0.275 7.196 7.837 30 0.366 0.275 7.197 7.839 31 0.366 0.274 7.198 7.838 32 0.366 0.274 7.198 7.838 33 0.365 0.274 7.197 7.837 34 0.366 0.274 7.201 7.841 35 0.366 0.275 7.195 7.836 36 0.366 0.275 7.197 7.838 37 0.366 0.273 7.197 7.836 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.197 7.836 40 0.366 0.274 7.197 7.837 41 0.365 0.272 7.199 7.837 42 0.365 0.272 7.199 7.836 43 0.366 0.273 7.199 7.837 44 0.365 0.273 7.199 7.837 45 0.366 0.273 7.203 7.841 46 0.366 0.274 7.197 7.837 47 0.367 0.276 7.189 7.831 48 0.366 0.273 7.198 7.837 49 0.373 0.214 7.219 7.806 50 0.376 0.215 7.202 7.792 51 0.365 0.209 7.220 7.794 52 0.375 0.216 7.201 7.792 53 0.357 0.224 7.194 7.775 54 0.375 0.214 7.206 7.795 55 0.374 0.212 7.213 7.798 56 0.376 0.215 7.201 7.792 57 0.376 0.215 7.201 7.792 58 0.375 0.214 7.204 7.792 59 0.376 0.215 7.201 7.791 60 0.373 0.216 7.205 7.794 61 0.376 0.215 7.200 7.792 62 0.383 0.226 7.207 7.816 63 0.374 0.213 7.204 7.792 64 0.375 0.215 7.201 7.792 65 0.918 0.343 0.173 1.434 66 0.932 0.476 0.209 1.616 67 1.071 0.629 0.307 2.007 68 1.194 0.664 0.370 2.228 69 0.149 0.641 0.000 0.790 70 0.149 0.634 0.000 0.783 71 0.156 0.606 0.000 0.762 72 0.153 0.630 0.000 0.783 73 0.521 0.673 0.106 1.300 -------------------------------------------------- tot 28.94 20.95 462.03 511.91 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 -0.01 -0.01 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): 5416.292 User time (sec): 4314.440 System time (sec): 1101.851 Elapsed time (sec): 5418.035 Maximum memory used (kb): 205344. Average memory used (kb): N/A Minor page faults: 532675 Major page faults: 10 Voluntary context switches: 2873