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 2024.09.20 01:37:27 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 0.661 0.663 0.001- 3 2.77 2 2.77 7 2.77 11 2.77 10 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 2 2.77 12 2.77 3 2.77 8 2.77 23 2.79 32 2.80 26 2.80 5 0.911 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 20 2.80 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80 32 2.81 7 0.661 0.413 0.001- 1 2.77 14 2.77 3 2.77 5 2.77 13 2.77 6 2.77 18 2.80 25 2.80 29 2.80 8 0.161 0.163 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 28 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 16 2.77 15 2.77 3 2.77 27 2.80 25 2.80 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80 31 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80 22 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 18 2.77 28 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 24 2.77 44 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 18 2.77 25 2.77 41 2.78 3 2.80 1 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.495 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.78 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 31 2.77 33 2.77 27 2.77 39 2.77 24 2.77 35 2.77 20 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.80 23 0.245 0.996 0.080- 39 2.77 21 2.77 45 2.77 24 2.77 19 2.77 46 2.77 32 2.77 22 2.77 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 46 2.76 35 2.76 20 2.77 44 2.77 22 2.77 23 2.77 18 2.77 29 2.78 32 2.78 8 2.80 5 2.80 6 2.80 25 0.494 0.496 0.080- 43 2.75 41 2.77 26 2.77 27 2.77 18 2.77 31 2.77 29 2.77 19 2.77 42 2.77 14 2.80 3 2.80 7 2.80 26 0.245 0.746 0.080- 45 2.76 43 2.77 47 2.77 32 2.77 25 2.77 27 2.77 28 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.77 22 2.77 31 2.77 28 2.77 20 2.77 25 2.77 26 2.77 33 2.77 14 2.80 16 2.80 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 27 2.77 32 2.77 47 2.77 26 2.77 17 2.77 30 2.78 12 2.80 9 2.80 10 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 30 2.77 48 2.77 25 2.77 31 2.77 32 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77 28 2.78 9 2.80 13 2.80 11 2.80 31 0.494 0.246 0.080- 33 2.76 22 2.77 27 2.77 42 2.77 37 2.77 21 2.77 30 2.77 25 2.77 29 2.77 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.76 47 2.77 26 2.77 48 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.329 0.158- 31 2.76 22 2.77 49 2.77 37 2.77 43 2.77 27 2.77 35 2.77 42 2.77 39 2.78 34 2.78 51 2.78 50 2.81 34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.78 36 2.78 40 2.78 53 2.78 43 2.78 55 2.79 51 2.80 35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 34 2.77 39 2.77 46 2.77 36 2.77 33 2.77 44 2.78 20 2.78 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 55 2.77 38 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.81 37 0.578 0.079 0.158- 42 2.77 48 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.78 39 2.78 38 2.78 50 2.79 56 2.80 52 2.82 38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.158- 21 2.76 22 2.77 45 2.77 23 2.77 38 2.77 35 2.77 46 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.80 40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 56 2.80 54 2.80 41 0.578 0.578 0.158- 43 2.76 36 2.77 42 2.77 44 2.77 25 2.77 18 2.77 62 2.78 38 2.78 19 2.78 45 2.78 64 2.79 60 2.82 42 0.579 0.328 0.158- 48 2.76 44 2.76 29 2.76 37 2.77 41 2.77 49 2.77 31 2.77 43 2.77 33 2.77 25 2.77 60 2.81 52 2.82 43 0.329 0.579 0.158- 25 2.75 41 2.76 27 2.77 26 2.77 53 2.77 33 2.77 42 2.77 45 2.77 47 2.78 34 2.78 49 2.79 62 2.80 44 0.828 0.329 0.158- 42 2.76 29 2.77 41 2.77 48 2.77 36 2.77 24 2.77 46 2.77 18 2.77 35 2.78 58 2.79 59 2.80 60 2.81 45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 23 2.77 47 2.77 46 2.77 38 2.77 43 2.77 41 2.78 62 2.78 61 2.80 63 2.80 46 0.078 0.079 0.158- 32 2.76 24 2.76 44 2.77 45 2.77 47 2.77 23 2.77 48 2.77 35 2.77 39 2.77 57 2.79 59 2.80 63 2.80 47 0.078 0.829 0.158- 53 2.75 32 2.77 26 2.77 45 2.77 46 2.77 28 2.77 40 2.77 34 2.77 48 2.78 43 2.78 63 2.80 54 2.80 48 0.828 0.079 0.158- 42 2.76 37 2.77 44 2.77 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77 47 2.78 59 2.79 54 2.80 52 2.81 49 0.413 0.410 0.236- 52 2.76 33 2.77 42 2.77 50 2.77 60 2.77 43 2.79 51 2.80 53 2.80 62 2.81 50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.80 33 2.81 51 0.160 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.79 55 2.79 34 2.80 49 2.80 53 2.80 52 0.662 0.161 0.238- 49 2.76 54 2.76 59 2.77 60 2.77 56 2.77 50 2.78 48 2.81 37 2.82 42 2.82 53 0.162 0.663 0.235- 68 2.70 47 2.75 63 2.77 43 2.77 54 2.78 34 2.78 62 2.78 49 2.80 51 2.80 55 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.80 40 2.80 55 0.909 0.663 0.236- 64 2.76 56 2.76 36 2.77 40 2.78 54 2.78 58 2.78 51 2.79 34 2.79 53 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 37 2.80 38 2.80 40 2.80 57 0.162 0.161 0.237- 63 2.75 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.79 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.75 64 2.77 59 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.80 36 2.81 59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.663 0.411 0.238- 58 2.75 59 2.76 52 2.77 64 2.77 49 2.77 62 2.79 44 2.81 42 2.81 41 2.82 61 0.412 0.911 0.237- 62 2.74 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80 39 2.80 62 0.412 0.664 0.236- 66 2.26 61 2.74 64 2.75 63 2.77 41 2.78 45 2.78 53 2.78 60 2.79 43 2.80 49 2.81 63 0.162 0.912 0.237- 57 2.75 62 2.77 61 2.77 53 2.77 59 2.77 54 2.78 47 2.80 45 2.80 46 2.80 64 0.661 0.661 0.237- 62 2.75 55 2.76 58 2.77 60 2.77 61 2.77 56 2.78 41 2.79 36 2.80 38 2.81 65 0.548 0.390 0.330- 69 1.21 71 1.35 66 1.88 73 1.94 66 0.453 0.575 0.308- 69 1.00 65 1.88 62 2.26 67 0.253 0.495 0.326- 70 0.98 68 1.56 68 0.111 0.635 0.324- 70 0.98 67 1.56 53 2.70 69 0.442 0.496 0.320- 66 1.00 65 1.21 70 0.157 0.537 0.315- 67 0.98 68 0.98 71 0.586 0.355 0.374- 65 1.35 72 0.341 0.471 0.398- 73 0.457 0.491 0.386- 65 1.94 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 : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660907060 0.663072490 0.000915820 0.411066230 0.912979590 0.000713910 0.411121930 0.663091830 0.001027420 0.161042330 0.913046100 0.000947560 0.911135540 0.412897420 0.001030350 0.911205050 0.162907160 0.001075680 0.661062550 0.413056130 0.000929310 0.161002600 0.163113090 0.000902490 0.911092370 0.913025500 0.001146000 0.910895710 0.663045330 0.000951770 0.660962460 0.912996360 0.000931790 0.161122620 0.663010320 0.001017200 0.661103280 0.162905450 0.000996710 0.411148610 0.412954470 0.001061970 0.411029400 0.162918160 0.001011480 0.161085780 0.412898090 0.000983310 0.744455370 0.746016570 0.079928950 0.744468570 0.495971160 0.079998480 0.494490650 0.746180490 0.080021260 0.994718860 0.495966490 0.079974130 0.494501240 0.996036880 0.079960930 0.244718640 0.246303660 0.080134760 0.244627160 0.996214040 0.079774510 0.994998380 0.246286730 0.080188280 0.494422890 0.496113760 0.080091170 0.244651500 0.745858870 0.080058910 0.244597000 0.495939180 0.079981410 0.994717150 0.745740730 0.079986930 0.744603630 0.246094390 0.080050350 0.744381020 0.996177460 0.080093640 0.494302670 0.246143570 0.080103050 0.994897990 0.995559930 0.080245680 0.328528050 0.328903250 0.157877920 0.077878890 0.578890590 0.157252100 0.078374170 0.328779670 0.157981090 0.827682700 0.578508060 0.157471360 0.578330440 0.079276160 0.157914330 0.578136120 0.828821520 0.157657850 0.328264670 0.078715640 0.157639840 0.827772110 0.829560160 0.157496710 0.578450430 0.578125690 0.157916690 0.579040210 0.328351460 0.157866300 0.328929490 0.578513170 0.157553150 0.828035740 0.328711950 0.157838460 0.327948290 0.829248630 0.157517710 0.077880200 0.079015860 0.157645500 0.078224550 0.828880050 0.157878110 0.827793860 0.079221800 0.157942420 0.413427530 0.409591650 0.235832230 0.412170540 0.160438190 0.236767840 0.160446720 0.411090640 0.235895170 0.662192420 0.161347660 0.237797850 0.161891120 0.662738320 0.235185530 0.910828050 0.912344620 0.236930010 0.909060880 0.662891190 0.235542960 0.661217890 0.912040470 0.236714790 0.161860000 0.160667450 0.236743240 0.910716290 0.411439280 0.236800990 0.911709250 0.161418870 0.236804730 0.662968620 0.410543660 0.237570170 0.411906600 0.911390670 0.236750270 0.412452570 0.663703710 0.236104250 0.162043930 0.912135100 0.236830950 0.661466560 0.661143400 0.236851170 0.547829660 0.390315670 0.329591940 0.453147960 0.574580650 0.307961510 0.253272640 0.495469520 0.326058300 0.111218850 0.635433350 0.324439830 0.441500880 0.496243010 0.320009030 0.156856830 0.536909250 0.315322810 0.585956610 0.354789700 0.373863130 0.341496850 0.470998820 0.398188530 0.456718810 0.490609500 0.385539420 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) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 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 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 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) 0.66090706 0.66307249 0.00091582 0.41106623 0.91297959 0.00071391 0.41112193 0.66309183 0.00102742 0.16104233 0.91304610 0.00094756 0.91113554 0.41289742 0.00103035 0.91120505 0.16290716 0.00107568 0.66106255 0.41305613 0.00092931 0.16100260 0.16311309 0.00090249 0.91109237 0.91302550 0.00114600 0.91089571 0.66304533 0.00095177 0.66096246 0.91299636 0.00093179 0.16112262 0.66301032 0.00101720 0.66110328 0.16290545 0.00099671 0.41114861 0.41295447 0.00106197 0.41102940 0.16291816 0.00101148 0.16108578 0.41289809 0.00098331 0.74445537 0.74601657 0.07992895 0.74446857 0.49597116 0.07999848 0.49449065 0.74618049 0.08002126 0.99471886 0.49596649 0.07997413 0.49450124 0.99603688 0.07996093 0.24471864 0.24630366 0.08013476 0.24462716 0.99621404 0.07977451 0.99499838 0.24628673 0.08018828 0.49442289 0.49611376 0.08009117 0.24465150 0.74585887 0.08005891 0.24459700 0.49593918 0.07998141 0.99471715 0.74574073 0.07998693 0.74460363 0.24609439 0.08005035 0.74438102 0.99617746 0.08009364 0.49430267 0.24614357 0.08010305 0.99489799 0.99555993 0.08024568 0.32852805 0.32890325 0.15787792 0.07787889 0.57889059 0.15725210 0.07837417 0.32877967 0.15798109 0.82768270 0.57850806 0.15747136 0.57833044 0.07927616 0.15791433 0.57813612 0.82882152 0.15765785 0.32826467 0.07871564 0.15763984 0.82777211 0.82956016 0.15749671 0.57845043 0.57812569 0.15791669 0.57904021 0.32835146 0.15786630 0.32892949 0.57851317 0.15755315 0.82803574 0.32871195 0.15783846 0.32794829 0.82924863 0.15751771 0.07788020 0.07901586 0.15764550 0.07822455 0.82888005 0.15787811 0.82779386 0.07922180 0.15794242 0.41342753 0.40959165 0.23583223 0.41217054 0.16043819 0.23676784 0.16044672 0.41109064 0.23589517 0.66219242 0.16134766 0.23779785 0.16189112 0.66273832 0.23518553 0.91082805 0.91234462 0.23693001 0.90906088 0.66289119 0.23554296 0.66121789 0.91204047 0.23671479 0.16186000 0.16066745 0.23674324 0.91071629 0.41143928 0.23680099 0.91170925 0.16141887 0.23680473 0.66296862 0.41054366 0.23757017 0.41190660 0.91139067 0.23675027 0.41245257 0.66370371 0.23610425 0.16204393 0.91213510 0.23683095 0.66146656 0.66114340 0.23685117 0.54782966 0.39031567 0.32959194 0.45314796 0.57458065 0.30796151 0.25327264 0.49546952 0.32605830 0.11121885 0.63543335 0.32443983 0.44150088 0.49624301 0.32000903 0.15685683 0.53690925 0.31532281 0.58595661 0.35478970 0.37386313 0.34149685 0.47099882 0.39818853 0.45671881 0.49060950 0.38553942 position of ions in cartesian coordinates (Angst): 11.00311857 6.36651468 0.02660678 9.61850583 8.76600680 0.02074081 8.23388325 6.36670037 0.02984903 6.84688477 8.76664540 0.02752890 12.39054368 3.96444962 0.02993415 11.00550601 1.56415903 0.03125110 9.61888947 3.96597348 0.02699870 2.68922871 1.56613628 0.02621951 15.16249968 8.76644761 0.03329406 13.77456695 6.36625390 0.02765121 12.38917307 8.76616782 0.02707075 5.46171428 6.36591775 0.02955211 8.23264345 1.56414261 0.02895683 6.84755529 3.96499739 0.03085279 5.46017003 1.56426465 0.02938593 4.07482139 3.96445606 0.02856753 12.38920655 7.16290528 2.32212877 11.00323886 4.76208517 2.32414879 9.61878161 7.16447917 2.32481060 13.77771269 4.76204033 2.32344136 11.00396523 9.56348440 2.32305787 4.07854270 2.36489357 2.32810805 8.23461860 9.56518541 2.31764192 12.39672462 2.36473101 2.32966293 8.23179814 4.76345435 2.32684165 6.84705728 7.16139112 2.32590442 5.46103593 4.76177811 2.32365286 15.16230455 7.16025679 2.32381323 9.61955707 2.36288425 2.32565573 13.77513644 9.56483418 2.32691341 6.84476821 2.36335646 2.32718680 16.54916956 9.55890495 2.33133054 5.46561581 3.15797654 4.58673435 4.07248600 5.55823909 4.56855277 2.69149993 3.15678998 4.58973169 12.38336464 5.55456622 4.57492280 6.85135460 0.76117294 4.58779215 11.00426685 7.95796003 4.58034078 4.07579343 0.75579109 4.57981755 13.77605049 7.96505211 4.57565928 9.61803196 5.55089488 4.58786071 8.23996003 3.15267851 4.58639676 6.85376646 5.55461528 4.57729900 11.00254670 3.15613977 4.58558794 8.23282729 7.96206094 4.57626938 1.30147033 0.75867366 4.57998199 5.46212218 7.95852200 4.58673987 9.61682902 0.76065100 4.58860823 6.85417983 3.93270915 6.85149507 5.45907415 1.54045313 6.87867679 4.05771669 3.94710176 6.85332363 8.23608310 1.54918544 6.90860107 5.46872675 6.36330613 6.83270687 15.15579477 8.75991011 6.88338822 13.75336991 6.36477392 6.84309108 12.38670607 8.75698981 6.87713556 2.68517734 1.54265438 6.87796210 12.37781237 3.95044924 6.87963988 11.00284577 1.54986916 6.87974854 9.62609413 3.94184991 6.90198641 9.61901483 8.75075073 6.87816634 8.25202785 6.37257536 6.85939790 6.85293933 8.75789840 6.88051029 10.99862788 6.34799245 6.88109773 8.23742726 3.74763013 9.57544077 8.20916437 5.51685705 8.94702461 5.55461834 4.75726865 9.47278001 4.75556469 6.10113647 9.42575955 7.64577364 4.76469534 9.29703413 4.71538502 5.15515373 9.16088813 8.46320050 3.40652623 10.86162562 6.39709917 4.52231233 11.56833716 7.78326422 4.71060499 11.20085000 -------------------------------------------------------------------------------------------------------- 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 4625 (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 : 8992 total energy-change (2. order) : 0.4232815E+04 (-0.2538783E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14449.317432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009595 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66188781 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404936.88347489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33891636 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00312182 eigenvalues EBANDS = 2477.06722818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.81458503 eV energy without entropy = 4232.81146321 energy(sigma->0) = 4232.81354443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4334323E+04 (-0.3931331E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14449.317432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009595 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66188781 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404936.88347489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33891636 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00058568 eigenvalues EBANDS = -1857.25240603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.50875667 eV energy without entropy = -101.50817100 energy(sigma->0) = -101.50856145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3236976E+03 (-0.3030236E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14449.317432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009595 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66188781 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404936.88347489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33891636 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00767189 eigenvalues EBANDS = -2180.95830375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.20639683 eV energy without entropy = -425.21406872 energy(sigma->0) = -425.20895413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8587587E+01 (-0.8480587E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14449.317432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009595 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66188781 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404936.88347489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33891636 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01143229 eigenvalues EBANDS = -2189.54965083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.79398350 eV energy without entropy = -433.80541579 energy(sigma->0) = -433.79779427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.3027938E+00 (-0.3018009E+00) number of electron 674.0000009 magnetization 69.7842846 augmentation part 188.7119921 magnetization 54.6249961 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14449.317432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99820E+01 rms(broyden)= 0.99817E+01 rms(prec ) = 0.10049E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66188781 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404936.88347489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.33891636 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01182671 eigenvalues EBANDS = -2189.85283902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.09677728 eV energy without entropy = -434.10860399 energy(sigma->0) = -434.10071952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9689 total energy-change (2. order) : 0.5593456E+02 (-0.1125147E+02) number of electron 674.0000010 magnetization 66.4984091 augmentation part 198.4932878 magnetization 47.9328940 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.110805 electrons x Angstroem Tr[quadrupol] -14439.800272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction 0.267834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68378E+01 rms(broyden)= 0.68377E+01 rms(prec ) = 0.70347E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0613 1.0613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91976782 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404206.07117973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.86692707 PAW double counting = 52100.57160376 -50391.72981533 entropy T*S EENTRO = 0.00016741 eigenvalues EBANDS = -2782.49467099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.16221793 eV energy without entropy = -378.16238534 energy(sigma->0) = -378.16227373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9995 total energy-change (2. order) :-0.1293708E+03 (-0.1675596E+02) number of electron 674.0000009 magnetization 63.4345852 augmentation part 193.8912210 magnetization 53.1574854 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.458400 electrons x Angstroem Tr[quadrupol] -14462.425427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.062225 eV added-field ion interaction -29.633200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91577E+01 rms(broyden)= 0.91574E+01 rms(prec ) = 0.10427E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8733 1.3999 0.3467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.95686842 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -405019.77916864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.99275123 PAW double counting = 57272.87819753 -55609.83180196 entropy T*S EENTRO = 0.01395240 eigenvalues EBANDS = -2008.53884128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -507.53306024 eV energy without entropy = -507.54701264 energy(sigma->0) = -507.53771104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10062 total energy-change (2. order) : 0.8409464E+02 (-0.7230061E+01) number of electron 674.0000010 magnetization 62.1145814 augmentation part 200.9152641 magnetization 49.0892123 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.850078 electrons x Angstroem Tr[quadrupol] -14451.692550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.100136 eV added-field ion interaction 48.631615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56702E+01 rms(broyden)= 0.56694E+01 rms(prec ) = 0.72967E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8352 1.6983 0.5403 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.18377192 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404403.07628570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.98723239 PAW double counting = 60480.15047718 -58851.87222356 entropy T*S EENTRO = 0.00681320 eigenvalues EBANDS = -2590.59318353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.43841606 eV energy without entropy = -423.44522925 energy(sigma->0) = -423.44068712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) :-0.5420431E+02 (-0.4209370E+01) number of electron 674.0000010 magnetization 59.7545287 augmentation part 198.2462804 magnetization 46.4322579 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.856729 electrons x Angstroem Tr[quadrupol] -14444.009259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.238752 eV added-field ion interaction -66.569270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79297E+01 rms(broyden)= 0.79292E+01 rms(prec ) = 0.11252E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8186 2.1186 0.7401 0.2999 0.1159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.84427120 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404331.80917969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.41359669 PAW double counting = 61166.04874634 -59543.47640634 entropy T*S EENTRO = -0.01374195 eigenvalues EBANDS = -2595.42498985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.64272154 eV energy without entropy = -477.62897959 energy(sigma->0) = -477.63814089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) : 0.9056053E+02 (-0.4153695E+01) number of electron 674.0000010 magnetization 57.8871889 augmentation part 201.3101088 magnetization 41.4645618 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.690292 electrons x Angstroem Tr[quadrupol] -14456.256066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013940 eV added-field ion interaction 20.204762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38410E+01 rms(broyden)= 0.38404E+01 rms(prec ) = 0.43057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7541 2.2348 0.7138 0.4707 0.2496 0.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.84311461 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404542.85699442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.66835266 PAW double counting = 62246.68640131 -60634.11996001 entropy T*S EENTRO = 0.01869387 eigenvalues EBANDS = -2372.09678542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.08219534 eV energy without entropy = -387.10088922 energy(sigma->0) = -387.08842664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9726 total energy-change (2. order) : 0.1311653E+02 (-0.7384619E+00) number of electron 674.0000010 magnetization 56.6386839 augmentation part 201.1611426 magnetization 41.0128120 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.135472 electrons x Angstroem Tr[quadrupol] -14454.860901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000537 eV added-field ion interaction 1.540057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22751E+01 rms(broyden)= 0.22750E+01 rms(prec ) = 0.26484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7311 2.0218 0.8094 0.8094 0.3588 0.2830 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.19181225 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404561.49179124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.28250465 PAW double counting = 62638.80768660 -61027.74744227 entropy T*S EENTRO = -0.01163995 eigenvalues EBANDS = -2319.77178165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.96566955 eV energy without entropy = -373.95402960 energy(sigma->0) = -373.96178956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) :-0.8618139E+00 (-0.3761361E+00) number of electron 674.0000010 magnetization 55.7463583 augmentation part 201.0350451 magnetization 40.4035497 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.120114 electrons x Angstroem Tr[quadrupol] -14452.770085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction 0.290336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19572E+01 rms(broyden)= 0.19571E+01 rms(prec ) = 0.21818E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6808 1.9436 0.8619 0.8619 0.4915 0.1037 0.2514 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94220690 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404523.15361615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.07492579 PAW double counting = 62224.16579434 -60607.14481926 entropy T*S EENTRO = -0.01044798 eigenvalues EBANDS = -2363.47650915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.82748346 eV energy without entropy = -374.81703548 energy(sigma->0) = -374.82400080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10149 total energy-change (2. order) : 0.3208402E-01 (-0.1534413E+00) number of electron 674.0000010 magnetization 54.7456423 augmentation part 200.9142679 magnetization 38.3773066 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.021612 electrons x Angstroem Tr[quadrupol] -14452.067756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.310173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12536E+01 rms(broyden)= 0.12536E+01 rms(prec ) = 0.12870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6526 1.9271 0.9263 0.9263 0.5891 0.1037 0.2700 0.2700 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34210557 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404515.70825805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.48829840 PAW double counting = 62138.40734746 -60519.79354295 entropy T*S EENTRO = -0.01522910 eigenvalues EBANDS = -2370.29110283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.79539944 eV energy without entropy = -374.78017034 energy(sigma->0) = -374.79032307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10321 total energy-change (2. order) :-0.2934446E+01 (-0.9460008E-01) number of electron 674.0000010 magnetization 53.6981402 augmentation part 200.8467901 magnetization 37.4556397 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.214598 electrons x Angstroem Tr[quadrupol] -14451.933143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction -4.360406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11350E+01 rms(broyden)= 0.11349E+01 rms(prec ) = 0.12420E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6162 1.9229 0.9302 0.9302 0.5516 0.3153 0.3153 0.1037 0.2382 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.29053913 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404521.84752080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.13249119 PAW double counting = 62103.96821531 -60484.31804120 entropy T*S EENTRO = -0.01546852 eigenvalues EBANDS = -2361.71504293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.72984577 eV energy without entropy = -377.71437725 energy(sigma->0) = -377.72468960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10369 total energy-change (2. order) :-0.2595633E+01 (-0.7092061E-01) number of electron 674.0000010 magnetization 50.8090831 augmentation part 200.7018860 magnetization 34.8505764 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.232467 electrons x Angstroem Tr[quadrupol] -14452.454678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001581 eV added-field ion interaction -4.029902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10517E+01 rms(broyden)= 0.10517E+01 rms(prec ) = 0.11171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7039 1.9699 1.1688 1.1688 0.7445 0.7445 0.3875 0.1037 0.2734 0.2734 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62080987 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404540.68908368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.51609757 PAW double counting = 62058.18799554 -60437.28787024 entropy T*S EENTRO = -0.00691971 eigenvalues EBANDS = -2345.44148973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.32547831 eV energy without entropy = -380.31855860 energy(sigma->0) = -380.32317174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11710 total energy-change (2. order) :-0.6597337E+01 (-0.1809504E+00) number of electron 674.0000010 magnetization 48.3433976 augmentation part 200.4727319 magnetization 33.0264643 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.006897 electrons x Angstroem Tr[quadrupol] -14453.965785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.119563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13843E+01 rms(broyden)= 0.13842E+01 rms(prec ) = 0.16300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7185 2.1199 1.3637 1.3637 0.9269 0.4974 0.4974 0.1037 0.3016 0.3016 0.2140 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.53272826 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404587.59214608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.70615500 PAW double counting = 62020.39093593 -60397.71920186 entropy T*S EENTRO = -0.01066620 eigenvalues EBANDS = -2307.00560249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.92281539 eV energy without entropy = -386.91214918 energy(sigma->0) = -386.91925999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) :-0.2118116E+01 (-0.6735673E-01) number of electron 674.0000010 magnetization 45.4964415 augmentation part 200.3675812 magnetization 30.4237937 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.049867 electrons x Angstroem Tr[quadrupol] -14454.388507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 1.013249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11159E+01 rms(broyden)= 0.11159E+01 rms(prec ) = 0.13469E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7312 2.1967 1.4548 1.4548 0.8853 0.6077 0.5227 0.5227 0.1037 0.3043 0.2591 0.2591 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66546851 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404608.47109674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.53471181 PAW double counting = 62093.96970375 -60471.56480776 entropy T*S EENTRO = -0.00887413 eigenvalues EBANDS = -2287.94101861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04093111 eV energy without entropy = -389.03205698 energy(sigma->0) = -389.03797307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11520 total energy-change (2. order) :-0.2754389E+01 (-0.1128574E+00) number of electron 674.0000010 magnetization 42.0512635 augmentation part 200.2308245 magnetization 27.8586495 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.014640 electrons x Angstroem Tr[quadrupol] -14454.192529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.297468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85882E+00 rms(broyden)= 0.85879E+00 rms(prec ) = 0.91804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7440 2.1398 2.1398 0.9404 0.9404 0.6989 0.6989 0.7211 0.1037 0.2914 0.2914 0.2774 0.2249 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35481843 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404614.69410792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.03175286 PAW double counting = 62047.61469564 -60424.50449067 entropy T*S EENTRO = -0.00848688 eigenvalues EBANDS = -2282.36448322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.79531970 eV energy without entropy = -391.78683282 energy(sigma->0) = -391.79249074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11807 total energy-change (2. order) :-0.4304553E+01 (-0.1411017E+00) number of electron 674.0000010 magnetization 40.6958211 augmentation part 200.1081617 magnetization 27.3889460 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.066316 electrons x Angstroem Tr[quadrupol] -14454.068082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -0.951746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67541E+00 rms(broyden)= 0.67538E+00 rms(prec ) = 0.74221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7386 2.3286 2.3286 0.9035 0.9035 0.7752 0.7752 0.5747 0.1037 0.3419 0.3419 0.2888 0.2501 0.2201 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70041775 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404619.76999554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.37823653 PAW double counting = 61890.71322701 -60265.88255726 entropy T*S EENTRO = -0.01370551 eigenvalues EBANDS = -2280.00047813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.09987310 eV energy without entropy = -396.08616759 energy(sigma->0) = -396.09530460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10591 total energy-change (2. order) :-0.1971880E+01 (-0.3060143E-01) number of electron 674.0000010 magnetization 39.7346416 augmentation part 200.0518274 magnetization 26.9335144 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.105050 electrons x Angstroem Tr[quadrupol] -14454.154682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000323 eV added-field ion interaction -4.015083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60761E+00 rms(broyden)= 0.60760E+00 rms(prec ) = 0.66916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 2.3480 2.3480 0.8444 0.8444 0.8675 0.8675 0.5085 0.3856 0.3856 0.1037 0.2852 0.2852 0.2477 0.2155 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63688644 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404625.18958770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.88881670 PAW double counting = 61818.63916044 -60193.07006556 entropy T*S EENTRO = -0.01913217 eigenvalues EBANDS = -2272.73281287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.07175267 eV energy without entropy = -398.05262050 energy(sigma->0) = -398.06537528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10553 total energy-change (2. order) :-0.1076381E+01 (-0.1421402E-01) number of electron 674.0000010 magnetization 34.9043037 augmentation part 200.0402796 magnetization 22.5338385 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.131370 electrons x Angstroem Tr[quadrupol] -14454.238664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000505 eV added-field ion interaction -6.588931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58485E+00 rms(broyden)= 0.58485E+00 rms(prec ) = 0.64669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7775 2.4901 2.4901 1.1188 1.1188 0.8607 0.8607 0.6268 0.6268 0.5899 0.1037 0.3033 0.3033 0.2821 0.2482 0.2046 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.06285661 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404626.38165948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.02957082 PAW double counting = 61801.19781288 -60175.61230248 entropy T*S EENTRO = -0.02242653 eigenvalues EBANDS = -2269.19696738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.14813350 eV energy without entropy = -399.12570697 energy(sigma->0) = -399.14065799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13490 total energy-change (2. order) :-0.4394410E+01 (-0.1801028E+00) number of electron 674.0000010 magnetization 29.2884864 augmentation part 200.0107955 magnetization 19.0240873 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.151479 electrons x Angstroem Tr[quadrupol] -14454.813779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000671 eV added-field ion interaction -7.145522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60228E+00 rms(broyden)= 0.60227E+00 rms(prec ) = 0.65322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8295 3.6961 2.0703 1.3135 1.3135 0.8910 0.8910 0.6488 0.6488 0.6874 0.1037 0.3461 0.3170 0.2805 0.2570 0.2274 0.2069 0.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.50609915 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404627.20659040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.53166777 PAW double counting = 61770.69106024 -60145.65548870 entropy T*S EENTRO = -0.01215011 eigenvalues EBANDS = -2268.17212350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.54254350 eV energy without entropy = -403.53039339 energy(sigma->0) = -403.53849346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13725 total energy-change (2. order) :-0.3755688E+01 (-0.1678985E+00) number of electron 674.0000010 magnetization 24.4054148 augmentation part 199.9517179 magnetization 16.3062557 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.136187 electrons x Angstroem Tr[quadrupol] -14455.296333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000543 eV added-field ion interaction -6.424189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51407E+00 rms(broyden)= 0.51406E+00 rms(prec ) = 0.53459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9367 5.6265 1.9522 1.4765 1.4765 0.9387 0.9387 0.6861 0.6861 0.7216 0.4867 0.1037 0.3379 0.2864 0.2864 0.2461 0.2115 0.2028 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.22756118 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404622.97311951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.33995544 PAW double counting = 61752.42035811 -60128.15777381 entropy T*S EENTRO = -0.02231016 eigenvalues EBANDS = -2272.90788500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.29823169 eV energy without entropy = -407.27592153 energy(sigma->0) = -407.29079497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12980 total energy-change (2. order) :-0.2981546E+01 (-0.1048430E+00) number of electron 674.0000010 magnetization 21.3036785 augmentation part 199.9418199 magnetization 15.4347531 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.123152 electrons x Angstroem Tr[quadrupol] -14455.301159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000444 eV added-field ion interaction -5.074390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58819E+00 rms(broyden)= 0.58817E+00 rms(prec ) = 0.60857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 6.2368 1.9066 1.5479 1.5479 1.0100 1.0100 0.6845 0.6845 0.6736 0.4414 0.3716 0.1037 0.2823 0.2823 0.2371 0.2371 0.2198 0.2048 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.57745896 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404605.81506430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73134343 PAW double counting = 61720.10618068 -60096.48892923 entropy T*S EENTRO = -0.03073754 eigenvalues EBANDS = -2291.13501189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27977784 eV energy without entropy = -410.24904030 energy(sigma->0) = -410.26953200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11516 total energy-change (2. order) :-0.1250779E+01 (-0.3031140E-01) number of electron 674.0000010 magnetization 21.8335927 augmentation part 199.9540308 magnetization 17.5409624 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.116296 electrons x Angstroem Tr[quadrupol] -14455.152848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction -4.444944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62066E+00 rms(broyden)= 0.62065E+00 rms(prec ) = 0.63759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9031 6.0912 1.9430 1.4752 1.4752 0.9399 0.9399 0.6918 0.6918 0.7273 0.4223 0.5045 0.1037 0.3611 0.2919 0.2919 0.2533 0.2533 0.2133 0.2043 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.20695244 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404590.54687004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50531810 PAW double counting = 61697.07772433 -60073.87925000 entropy T*S EENTRO = -0.02253404 eigenvalues EBANDS = -2306.64688012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.53055728 eV energy without entropy = -411.50802323 energy(sigma->0) = -411.52304593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10292 total energy-change (2. order) : 0.1693865E-01 (-0.1871866E-02) number of electron 674.0000010 magnetization 23.3195578 augmentation part 199.9569179 magnetization 18.7304528 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.117518 electrons x Angstroem Tr[quadrupol] -14455.180217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction -4.491644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61234E+00 rms(broyden)= 0.61234E+00 rms(prec ) = 0.62944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9107 6.0685 1.9798 1.1903 1.4512 1.4512 0.9144 0.9144 0.6999 0.6999 0.7345 0.4574 0.4574 0.1037 0.3144 0.3144 0.2653 0.2653 0.2404 0.2110 0.2042 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.16024465 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404593.38236323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.52649754 PAW double counting = 61700.43333313 -60077.18372504 entropy T*S EENTRO = -0.02585333 eigenvalues EBANDS = -2303.81673440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51361863 eV energy without entropy = -411.48776530 energy(sigma->0) = -411.50500085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10617 total energy-change (2. order) : 0.4041501E+00 (-0.3826667E-02) number of electron 674.0000010 magnetization 25.0630307 augmentation part 199.9623072 magnetization 19.5849773 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.116385 electrons x Angstroem Tr[quadrupol] -14455.278412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction -4.448346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58798E+00 rms(broyden)= 0.58798E+00 rms(prec ) = 0.60317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9425 6.0639 2.2684 1.9918 1.4514 1.4514 0.9718 0.9718 0.7071 0.7071 0.6582 0.5419 0.5419 0.1037 0.3324 0.3324 0.2787 0.2787 0.2393 0.2393 0.2126 0.2044 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.20355005 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404599.59025753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.96699780 PAW double counting = 61701.93287182 -60078.54392291 entropy T*S EENTRO = -0.03222830 eigenvalues EBANDS = -2297.82146155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10946855 eV energy without entropy = -411.07724026 energy(sigma->0) = -411.09872579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10827 total energy-change (2. order) : 0.1168323E+00 (-0.3713418E-02) number of electron 674.0000010 magnetization 29.6576264 augmentation part 199.9651455 magnetization 23.1217801 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.112271 electrons x Angstroem Tr[quadrupol] -14455.369177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000369 eV added-field ion interaction -4.291069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56551E+00 rms(broyden)= 0.56550E+00 rms(prec ) = 0.58026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0287 6.1343 4.3860 1.9341 1.4848 1.4848 1.1065 1.1065 0.7380 0.7380 0.6144 0.6144 0.6111 0.4012 0.1037 0.3375 0.2899 0.2899 0.2508 0.2508 0.2125 0.2043 0.1870 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.36085468 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404603.52617213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.16427829 PAW double counting = 61705.80875370 -60082.45109742 entropy T*S EENTRO = -0.03166403 eigenvalues EBANDS = -2294.09257142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99263628 eV energy without entropy = -410.96097225 energy(sigma->0) = -410.98208161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13282 total energy-change (2. order) : 0.2782142E+00 (-0.1645135E-01) number of electron 674.0000010 magnetization 34.0142490 augmentation part 199.9912961 magnetization 25.0693244 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.098266 electrons x Angstroem Tr[quadrupol] -14455.424999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction -3.755814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54632E+00 rms(broyden)= 0.54630E+00 rms(prec ) = 0.56151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0823 6.3355 5.9871 1.7881 1.6116 1.6116 1.0980 1.0980 0.7518 0.7518 0.6220 0.6220 0.5726 0.4868 0.1037 0.3673 0.3062 0.3062 0.2730 0.2609 0.2455 0.2117 0.2043 0.1871 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.89619574 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404603.98762119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.74518113 PAW double counting = 61740.26746334 -60117.56866296 entropy T*S EENTRO = -0.00890764 eigenvalues EBANDS = -2293.83305258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71442209 eV energy without entropy = -410.70551446 energy(sigma->0) = -410.71145288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12115 total energy-change (2. order) : 0.6613624E+00 (-0.9422180E-02) number of electron 674.0000010 magnetization 26.1638409 augmentation part 200.0178829 magnetization 16.1122693 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.101035 electrons x Angstroem Tr[quadrupol] -14455.358899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction -3.861657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68183E+00 rms(broyden)= 0.68182E+00 rms(prec ) = 0.69374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9990 7.3718 2.6903 1.9528 1.5519 1.5519 1.0868 1.1192 1.1192 0.7482 0.7482 0.6395 0.6395 0.5679 0.5557 0.1037 0.3555 0.3038 0.3038 0.2875 0.2539 0.2478 0.2119 0.2043 0.1870 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79033641 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404602.68410328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71152085 PAW double counting = 61789.44008779 -60167.41241007 entropy T*S EENTRO = -0.00041221 eigenvalues EBANDS = -2294.67306120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05305967 eV energy without entropy = -410.05264746 energy(sigma->0) = -410.05292227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13517 total energy-change (2. order) :-0.1972015E+01 (-0.2417076E-01) number of electron 674.0000010 magnetization 20.2653995 augmentation part 200.0072242 magnetization 12.5272254 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.081789 electrons x Angstroem Tr[quadrupol] -14455.098753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -3.126037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51456E+00 rms(broyden)= 0.51455E+00 rms(prec ) = 0.52900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0928 9.4994 2.2023 2.2023 1.9469 1.6215 1.6215 1.1500 1.1500 0.7348 0.7348 0.6710 0.6710 0.5691 0.5691 0.4694 0.1037 0.3228 0.3228 0.2872 0.2872 0.2493 0.2493 0.2119 0.2043 0.1870 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52606001 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404584.97199721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30796054 PAW double counting = 61705.23387938 -60082.65615696 entropy T*S EENTRO = -0.01929447 eigenvalues EBANDS = -2313.22050752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.02507419 eV energy without entropy = -412.00577971 energy(sigma->0) = -412.01864270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13775 total energy-change (2. order) :-0.5366498E+00 (-0.2141325E-01) number of electron 674.0000010 magnetization 14.0571594 augmentation part 200.0122669 magnetization 9.2289205 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.064286 electrons x Angstroem Tr[quadrupol] -14454.482499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction -2.457078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57996E+00 rms(broyden)= 0.57994E+00 rms(prec ) = 0.58959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2054 12.6116 2.4361 2.4361 1.9654 1.6391 1.6391 1.1963 1.1963 0.7216 0.7216 0.7191 0.7191 0.5880 0.5880 0.5151 0.1037 0.3305 0.3305 0.2876 0.2876 0.2043 0.2119 0.2485 0.2485 0.2391 0.1870 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.19509401 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404555.79360084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47248906 PAW double counting = 61666.98360503 -60044.57395402 entropy T*S EENTRO = -0.03147848 eigenvalues EBANDS = -2342.58886080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56172398 eV energy without entropy = -412.53024550 energy(sigma->0) = -412.55123116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13511 total energy-change (2. order) :-0.6830436E+00 (-0.1717834E-01) number of electron 674.0000010 magnetization 7.7224284 augmentation part 200.0261123 magnetization 5.5210592 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.040476 electrons x Angstroem Tr[quadrupol] -14453.729840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -1.184737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59493E+00 rms(broyden)= 0.59492E+00 rms(prec ) = 0.60908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 15.1300 2.4871 2.4871 2.0286 1.5918 1.5918 1.2121 1.2121 0.7181 0.7181 0.7437 0.7437 0.5778 0.5778 0.5190 0.1037 0.3425 0.3425 0.2941 0.2941 0.2644 0.2644 0.2463 0.2119 0.2043 0.1871 0.1736 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.46750737 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404523.94850379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56244399 PAW double counting = 61641.98765882 -60019.88885124 entropy T*S EENTRO = 0.00523331 eigenvalues EBANDS = -2375.20523807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.24476755 eV energy without entropy = -413.25000086 energy(sigma->0) = -413.24651199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13006 total energy-change (2. order) :-0.7923627E+00 (-0.1640424E-01) number of electron 674.0000010 magnetization 6.3120764 augmentation part 200.0544398 magnetization 5.1649230 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.021989 electrons x Angstroem Tr[quadrupol] -14453.153385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.578015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33950E+00 rms(broyden)= 0.33949E+00 rms(prec ) = 0.35274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2331 15.3562 2.4998 2.4998 2.0336 1.5812 1.5812 1.2065 1.2065 0.7176 0.7176 0.7397 0.7397 0.5768 0.5768 0.5194 0.1037 0.3405 0.3405 0.2913 0.2913 0.2636 0.2636 0.2456 0.2119 0.2042 0.1871 0.1743 0.1807 0.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07426359 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404498.99227590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.62092904 PAW double counting = 61607.16960035 -59985.11658849 entropy T*S EENTRO = 0.01666213 eigenvalues EBANDS = -2400.58470306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03713028 eV energy without entropy = -414.05379241 energy(sigma->0) = -414.04268432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10474 total energy-change (2. order) :-0.1582028E-01 (-0.1443347E-02) number of electron 674.0000010 magnetization 6.5539904 augmentation part 200.0595231 magnetization 5.5916629 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.018761 electrons x Angstroem Tr[quadrupol] -14453.026162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.437191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27408E+00 rms(broyden)= 0.27408E+00 rms(prec ) = 0.28284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 15.0975 2.6479 2.6479 1.9390 1.6273 1.6273 1.1735 1.1735 0.7121 0.7121 0.7161 0.7161 0.6193 0.6193 0.5885 0.5885 0.5196 0.1037 0.3353 0.3353 0.2913 0.2913 0.2681 0.2554 0.2474 0.2119 0.2043 0.1870 0.1735 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.21509141 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404493.41858927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57288941 PAW double counting = 61602.14581692 -59980.07247377 entropy T*S EENTRO = 0.01103537 eigenvalues EBANDS = -2406.28170269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05295056 eV energy without entropy = -414.06398593 energy(sigma->0) = -414.05662902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10362 total energy-change (2. order) :-0.2656734E-01 (-0.7671816E-03) number of electron 674.0000010 magnetization 3.5127853 augmentation part 200.0725542 magnetization 2.5544714 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.015680 electrons x Angstroem Tr[quadrupol] -14452.860767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.365378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25554E+00 rms(broyden)= 0.25554E+00 rms(prec ) = 0.26540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 18.2508 2.6568 2.6568 1.9557 1.9557 1.5123 1.3187 1.3187 0.9904 0.9904 0.6954 0.6954 0.7066 0.7066 0.5704 0.5704 0.5211 0.1037 0.3934 0.3428 0.3109 0.2935 0.2935 0.2644 0.2494 0.2494 0.2119 0.2043 0.1870 0.1735 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28690707 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404487.90509425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.52208179 PAW double counting = 61624.29574013 -60002.40850545 entropy T*S EENTRO = 0.01149488 eigenvalues EBANDS = -2411.65712411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07951790 eV energy without entropy = -414.09101277 energy(sigma->0) = -414.08334952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13683 total energy-change (2. order) :-0.5743732E+00 (-0.6792168E-02) number of electron 674.0000010 magnetization 0.0771526 augmentation part 200.1507920 magnetization -0.2713033 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.028909 electrons x Angstroem Tr[quadrupol] -14451.707975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.501144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16849E+00 rms(broyden)= 0.16848E+00 rms(prec ) = 0.18550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 21.8704 2.3068 2.3068 2.0259 2.0259 1.6142 1.4889 1.4889 1.0143 1.0143 0.7205 0.7205 0.6626 0.6626 0.6205 0.6205 0.6002 0.4692 0.1037 0.3404 0.3404 0.2953 0.2953 0.2881 0.2520 0.2520 0.2472 0.2119 0.2043 0.1870 0.1735 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15341246 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404446.59279641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73863302 PAW double counting = 61679.36116499 -60058.24110790 entropy T*S EENTRO = 0.00080468 eigenvalues EBANDS = -2452.84898394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65389105 eV energy without entropy = -414.65469573 energy(sigma->0) = -414.65415928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12640 total energy-change (2. order) :-0.7363367E-01 (-0.4047924E-02) number of electron 674.0000010 magnetization -0.6499476 augmentation part 200.1979663 magnetization -0.2845906 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.059015 electrons x Angstroem Tr[quadrupol] -14451.000568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 0.494807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19159E+00 rms(broyden)= 0.19159E+00 rms(prec ) = 0.19743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 22.2521 2.2804 2.2804 2.0156 2.0156 1.6943 1.5022 1.5022 1.0428 1.0428 0.7431 0.7431 0.6704 0.6704 0.6157 0.6157 0.6247 0.1037 0.3907 0.3907 0.3401 0.2984 0.2984 0.2922 0.2675 0.2553 0.2479 0.2043 0.2119 0.2317 0.1870 0.1735 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14699782 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404420.00591769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53760561 PAW double counting = 61667.95638126 -60046.89777382 entropy T*S EENTRO = 0.00372672 eigenvalues EBANDS = -2479.24352668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72752472 eV energy without entropy = -414.73125145 energy(sigma->0) = -414.72876697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10730 total energy-change (2. order) :-0.6629369E-02 (-0.7426635E-03) number of electron 674.0000010 magnetization -0.3650152 augmentation part 200.2035158 magnetization 0.1234134 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.066985 electrons x Angstroem Tr[quadrupol] -14450.736509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 0.361772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18689E+00 rms(broyden)= 0.18689E+00 rms(prec ) = 0.19064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 22.0274 2.3317 2.3317 2.0676 2.0676 1.7025 1.4794 1.4794 1.0912 1.0912 0.7602 0.7602 0.6655 0.6655 0.6564 0.6139 0.6139 0.4377 0.4377 0.1037 0.3358 0.3358 0.3119 0.2925 0.2925 0.2596 0.2490 0.2490 0.2043 0.2118 0.1870 0.2090 0.1735 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01393310 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404411.62721711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.50141441 PAW double counting = 61665.07209695 -60043.94828849 entropy T*S EENTRO = 0.00635857 eigenvalues EBANDS = -2487.52743359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73415409 eV energy without entropy = -414.74051267 energy(sigma->0) = -414.73627362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10873 total energy-change (2. order) :-0.2320540E+00 (-0.8496996E-03) number of electron 674.0000010 magnetization 0.3728651 augmentation part 200.2047131 magnetization 0.8184063 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.092001 electrons x Angstroem Tr[quadrupol] -14450.635234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction 3.790863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14272E+00 rms(broyden)= 0.14272E+00 rms(prec ) = 0.14788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 22.1144 2.4002 2.4002 2.3758 2.3758 1.5832 1.3909 1.3909 1.1845 1.1845 0.8042 0.8042 0.8441 0.6724 0.6724 0.5870 0.5870 0.5373 0.5373 0.4635 0.1037 0.3451 0.3202 0.2933 0.2933 0.2841 0.2517 0.2517 0.2466 0.2119 0.2043 0.1870 0.1735 0.1662 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.44290793 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404403.62445978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25408305 PAW double counting = 61676.43781925 -60055.28547821 entropy T*S EENTRO = 0.00495983 eigenvalues EBANDS = -2498.97102221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96620809 eV energy without entropy = -414.97116791 energy(sigma->0) = -414.96786136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12241 total energy-change (2. order) :-0.3635191E+00 (-0.2595087E-02) number of electron 674.0000010 magnetization 0.3710821 augmentation part 200.2054626 magnetization 0.6690644 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.109967 electrons x Angstroem Tr[quadrupol] -14450.098754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction 6.171635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86350E-01 rms(broyden)= 0.86347E-01 rms(prec ) = 0.88403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 22.7287 2.4184 2.4184 2.3594 2.3594 1.5301 1.3634 1.3634 1.2268 1.2268 0.8603 0.8603 0.7860 0.6928 0.6928 0.6271 0.6271 0.5691 0.5691 0.5137 0.1037 0.3557 0.3279 0.3279 0.2930 0.2930 0.2771 0.2504 0.2504 0.2469 0.2119 0.2043 0.1870 0.1735 0.1663 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.82357351 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404384.95157007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83536768 PAW double counting = 61702.75966379 -60081.62684281 entropy T*S EENTRO = 0.00107757 eigenvalues EBANDS = -2519.94597892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32972720 eV energy without entropy = -415.33080476 energy(sigma->0) = -415.33008638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.7791418E-01 (-0.7407176E-03) number of electron 674.0000010 magnetization 0.3201219 augmentation part 200.2076996 magnetization 0.5825578 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.115018 electrons x Angstroem Tr[quadrupol] -14449.868512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction 7.141460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73726E-01 rms(broyden)= 0.73725E-01 rms(prec ) = 0.76581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 22.9103 2.4310 2.4310 2.0990 2.0990 1.7870 1.3535 1.3535 1.2945 1.2945 1.0777 1.0777 0.7290 0.7290 0.6581 0.6581 0.6938 0.5600 0.5600 0.4989 0.4989 0.1037 0.3497 0.3286 0.3064 0.2922 0.2922 0.2683 0.2507 0.2507 0.2463 0.2119 0.2043 0.1870 0.1735 0.1663 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.79336545 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404376.17830855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71911578 PAW double counting = 61696.12579602 -60074.89975707 entropy T*S EENTRO = 0.00022634 eigenvalues EBANDS = -2529.74306140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40764137 eV energy without entropy = -415.40786771 energy(sigma->0) = -415.40771682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10795 total energy-change (2. order) :-0.5767600E-01 (-0.4481581E-03) number of electron 674.0000010 magnetization 0.6196543 augmentation part 200.2041144 magnetization 0.8516554 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.112413 electrons x Angstroem Tr[quadrupol] -14449.748138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000370 eV added-field ion interaction 7.315126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67328E-01 rms(broyden)= 0.67328E-01 rms(prec ) = 0.73107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3774 22.7934 2.7891 2.4411 2.4411 2.1771 2.1771 1.6100 1.4000 1.4000 1.1549 1.1549 0.8594 0.7661 0.7661 0.6703 0.6703 0.6494 0.6494 0.5529 0.5529 0.5239 0.1037 0.3831 0.3424 0.3222 0.2940 0.2940 0.2859 0.2043 0.2119 0.2601 0.2499 0.2499 0.2458 0.1870 0.1735 0.1663 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.96704900 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404371.97028843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65231114 PAW double counting = 61684.01483506 -60062.63954577 entropy T*S EENTRO = -0.00010565 eigenvalues EBANDS = -2534.26455479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46531737 eV energy without entropy = -415.46521173 energy(sigma->0) = -415.46528216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12562 total energy-change (2. order) :-0.9938966E-01 (-0.1864215E-02) number of electron 674.0000010 magnetization 0.8169554 augmentation part 200.1921117 magnetization 0.9107736 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.095444 electrons x Angstroem Tr[quadrupol] -14449.337362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction 5.926138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51633E-01 rms(broyden)= 0.51632E-01 rms(prec ) = 0.54434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 22.6472 3.3439 2.4412 2.4412 2.2280 2.2280 1.6346 1.4313 1.4313 1.2090 1.2090 0.7936 0.7936 0.6906 0.6906 0.7084 0.7084 0.7221 0.5527 0.5527 0.5234 0.5234 0.1037 0.3481 0.3346 0.3197 0.2933 0.2933 0.2822 0.2043 0.2119 0.2529 0.2529 0.2472 0.2452 0.1870 0.1735 0.1663 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.57816361 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404361.72968451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55310327 PAW double counting = 61676.49972086 -60054.89434070 entropy T*S EENTRO = -0.00112363 eigenvalues EBANDS = -2543.34552799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56470703 eV energy without entropy = -415.56358340 energy(sigma->0) = -415.56433249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11944 total energy-change (2. order) :-0.6812612E-01 (-0.1094398E-02) number of electron 674.0000010 magnetization 0.7755678 augmentation part 200.1863744 magnetization 0.7720874 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.084386 electrons x Angstroem Tr[quadrupol] -14449.006459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000208 eV added-field ion interaction 4.987769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40517E-01 rms(broyden)= 0.40516E-01 rms(prec ) = 0.41863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 22.5972 4.4893 2.4302 2.4302 2.1397 2.1397 1.7071 1.4059 1.4059 1.3105 1.3105 1.0095 1.0095 0.7330 0.7330 0.6715 0.6715 0.6405 0.6405 0.5432 0.5432 0.5480 0.1037 0.3946 0.3498 0.3221 0.3104 0.2929 0.2929 0.2793 0.2043 0.2119 0.2512 0.2512 0.2482 0.2441 0.1870 0.1735 0.1663 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.63985290 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404353.08400071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48365969 PAW double counting = 61675.17523871 -60053.45843832 entropy T*S EENTRO = -0.00146827 eigenvalues EBANDS = -2551.16265920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63283315 eV energy without entropy = -415.63136488 energy(sigma->0) = -415.63234373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12434 total energy-change (2. order) :-0.9553298E-01 (-0.1470716E-02) number of electron 674.0000010 magnetization 0.6693096 augmentation part 200.1905994 magnetization 0.6040098 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.071016 electrons x Angstroem Tr[quadrupol] -14448.527169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 3.773731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35372E-01 rms(broyden)= 0.35371E-01 rms(prec ) = 0.36817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4124 22.6157 5.9275 2.4255 2.4255 2.1232 2.1232 1.9773 1.3929 1.3929 1.2587 1.2587 1.1085 1.1085 0.7462 0.7462 0.6693 0.6693 0.6464 0.6464 0.6124 0.5429 0.5429 0.5322 0.1037 0.3741 0.3405 0.3264 0.2935 0.2935 0.2996 0.2776 0.2043 0.2119 0.2513 0.2513 0.2470 0.2437 0.1870 0.1735 0.1663 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.42587647 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404339.13431140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36656450 PAW double counting = 61675.42985283 -60053.67115644 entropy T*S EENTRO = -0.00096643 eigenvalues EBANDS = -2563.91920770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72836613 eV energy without entropy = -415.72739970 energy(sigma->0) = -415.72804398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11666 total energy-change (2. order) :-0.5507137E-01 (-0.6790154E-03) number of electron 674.0000010 magnetization 0.5147072 augmentation part 200.1943353 magnetization 0.4329664 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.062265 electrons x Angstroem Tr[quadrupol] -14448.234102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction 3.122904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30001E-01 rms(broyden)= 0.30000E-01 rms(prec ) = 0.31160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 22.6534 7.7815 2.4350 2.4350 2.2126 2.2126 2.1392 1.4087 1.4087 1.2321 1.2321 1.1427 1.1427 0.7460 0.7460 0.7377 0.7377 0.6729 0.6729 0.6257 0.5525 0.5525 0.5387 0.1037 0.4034 0.3471 0.3319 0.3182 0.2940 0.2940 0.2953 0.2733 0.2043 0.2119 0.2511 0.2511 0.2478 0.2432 0.1870 0.1735 0.1663 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.77508274 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404330.53654809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28780724 PAW double counting = 61680.01763802 -60058.30961467 entropy T*S EENTRO = -0.00103696 eigenvalues EBANDS = -2571.79174782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78343749 eV energy without entropy = -415.78240054 energy(sigma->0) = -415.78309184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.7745149E-01 (-0.3556345E-03) number of electron 674.0000010 magnetization 0.3835309 augmentation part 200.1971085 magnetization 0.3093807 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.053676 electrons x Angstroem Tr[quadrupol] -14448.006105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 2.531973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25173E-01 rms(broyden)= 0.25172E-01 rms(prec ) = 0.27151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 22.7898 8.8346 2.4458 2.4458 2.2703 2.2703 2.1593 1.4176 1.4176 1.2634 1.2634 1.1759 1.1759 0.8312 0.8312 0.7354 0.7354 0.6648 0.6648 0.5516 0.5516 0.5912 0.5389 0.5389 0.1037 0.3787 0.3505 0.3193 0.3193 0.2935 0.2935 0.2838 0.2043 0.2119 0.2701 0.2513 0.2513 0.2471 0.2431 0.1870 0.1735 0.1663 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.18418154 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404324.17120219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18951258 PAW double counting = 61687.31794219 -60065.69694992 entropy T*S EENTRO = -0.00110864 eigenvalues EBANDS = -2577.45824659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86088898 eV energy without entropy = -415.85978034 energy(sigma->0) = -415.86051943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) :-0.5336192E-01 (-0.5924847E-04) number of electron 674.0000010 magnetization 0.1639448 augmentation part 200.1975381 magnetization 0.1070699 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.047910 electrons x Angstroem Tr[quadrupol] -14447.949475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 2.117036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19442E-01 rms(broyden)= 0.19442E-01 rms(prec ) = 0.21414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4834 22.9958 9.9508 2.4512 2.4512 2.3246 2.3246 2.1702 1.4118 1.4118 1.3907 1.3907 1.1876 1.1876 0.9376 0.9376 0.7415 0.7415 0.6670 0.6670 0.6141 0.6141 0.5477 0.5477 0.5436 0.1037 0.4059 0.3619 0.3313 0.3313 0.2945 0.2945 0.2943 0.2811 0.2043 0.2119 0.2569 0.2523 0.2488 0.2488 0.2430 0.1870 0.1735 0.1663 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76926178 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404322.92939463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13261905 PAW double counting = 61688.95300110 -60067.36718544 entropy T*S EENTRO = -0.00125189 eigenvalues EBANDS = -2578.24628293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91425090 eV energy without entropy = -415.91299902 energy(sigma->0) = -415.91383361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10552 total energy-change (2. order) :-0.5832368E-01 (-0.3891533E-04) number of electron 674.0000010 magnetization -0.0404156 augmentation part 200.1981823 magnetization -0.0626599 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.040757 electrons x Angstroem Tr[quadrupol] -14447.933388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 1.679367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93997E-02 rms(broyden)= 0.93992E-02 rms(prec ) = 0.98456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5212 23.0797 9.9827 2.4499 2.4499 2.4821 2.0114 2.0114 1.7248 1.1642 1.1642 1.0318 1.0318 0.6695 0.6695 0.5926 0.5926 0.6534 0.6474 0.6474 0.5189 0.4274 0.3829 0.3829 0.3392 0.3280 0.1605 0.1661 0.1733 0.1755 0.1875 0.3134 0.2982 0.2060 0.2118 0.2790 0.2558 0.2507 0.2426 0.2458 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.33161056 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404322.97391406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07696931 PAW double counting = 61688.33289205 -60066.77319347 entropy T*S EENTRO = -0.00130938 eigenvalues EBANDS = -2577.74061165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97257458 eV energy without entropy = -415.97126520 energy(sigma->0) = -415.97213812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) :-0.1381595E-01 (-0.2746314E-04) number of electron 674.0000010 magnetization -0.0405276 augmentation part 200.1975865 magnetization -0.0254001 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.032454 electrons x Angstroem Tr[quadrupol] -14447.972506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 1.240408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94014E-02 rms(broyden)= 0.94009E-02 rms(prec ) = 0.97824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 23.0226 10.8889 2.4645 2.4645 2.5103 2.0585 2.0585 1.5991 1.1413 1.1413 1.0818 1.0818 0.7487 0.7487 0.6756 0.6756 0.6514 0.5721 0.5721 0.5198 0.4914 0.4450 0.3959 0.3512 0.3357 0.1670 0.1664 0.1734 0.1864 0.1927 0.3235 0.3132 0.2956 0.2794 0.2111 0.2187 0.2557 0.2507 0.2458 0.2428 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.89267014 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404324.64046342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07397329 PAW double counting = 61683.00703710 -60061.41762727 entropy T*S EENTRO = -0.00124407 eigenvalues EBANDS = -2575.67571837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98639053 eV energy without entropy = -415.98514646 energy(sigma->0) = -415.98597584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) :-0.1114875E-01 (-0.1076091E-04) number of electron 674.0000010 magnetization 0.0188030 augmentation part 200.1986521 magnetization 0.0328368 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.026488 electrons x Angstroem Tr[quadrupol] -14447.980940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.012382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56411E-02 rms(broyden)= 0.56408E-02 rms(prec ) = 0.63559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 22.8149 11.6714 2.4738 2.4738 2.3976 2.1496 2.1496 1.4423 1.4423 1.1239 1.1239 0.9800 0.9800 0.6666 0.6666 0.7005 0.7005 0.5690 0.5690 0.6512 0.5254 0.4533 0.4000 0.3480 0.3480 0.3426 0.1664 0.1674 0.1735 0.1866 0.1935 0.3201 0.3102 0.2945 0.2792 0.2112 0.2204 0.2558 0.2499 0.2459 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66465446 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404325.21427725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06620407 PAW double counting = 61683.70533830 -60062.13755105 entropy T*S EENTRO = -0.00128939 eigenvalues EBANDS = -2574.85560049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99753928 eV energy without entropy = -415.99624989 energy(sigma->0) = -415.99710948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8996 total energy-change (2. order) :-0.4180850E-02 (-0.6957155E-05) number of electron 674.0000010 magnetization 0.0448119 augmentation part 200.1981091 magnetization 0.0455026 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.021445 electrons x Angstroem Tr[quadrupol] -14447.991385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.755660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40520E-02 rms(broyden)= 0.40518E-02 rms(prec ) = 0.54525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 22.7412 11.9573 2.4685 2.4685 2.3724 2.1768 2.1768 1.5542 1.5542 1.1306 1.1306 0.9909 0.9909 0.7722 0.6785 0.6785 0.6630 0.6630 0.5613 0.5613 0.5286 0.5286 0.3960 0.3960 0.3571 0.3350 0.3309 0.1668 0.1670 0.1734 0.1866 0.1931 0.3111 0.3019 0.2102 0.2136 0.2927 0.2756 0.2556 0.2502 0.2457 0.2440 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40793918 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404325.90865361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06599403 PAW double counting = 61684.61259286 -60063.05681507 entropy T*S EENTRO = -0.00133971 eigenvalues EBANDS = -2573.89641986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00172013 eV energy without entropy = -416.00038041 energy(sigma->0) = -416.00127356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7429 total energy-change (2. order) :-0.1740823E-02 (-0.2589570E-05) number of electron 674.0000010 magnetization 0.0429121 augmentation part 200.1973631 magnetization 0.0365562 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.018942 electrons x Angstroem Tr[quadrupol] -14448.005373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.667460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33725E-02 rms(broyden)= 0.33722E-02 rms(prec ) = 0.40405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 22.7303 12.1427 2.4749 2.4749 2.7103 2.0499 2.0499 1.7525 1.7525 1.1288 1.1288 1.0457 1.0457 0.9119 0.7111 0.7111 0.6687 0.6687 0.5433 0.5433 0.5955 0.5348 0.4147 0.4147 0.3599 0.3599 0.3350 0.3239 0.1663 0.1663 0.1732 0.1778 0.1871 0.2045 0.2119 0.3118 0.2978 0.2771 0.2693 0.2554 0.2504 0.2424 0.2458 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31974215 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404326.53987672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06744088 PAW double counting = 61684.64893870 -60063.09673681 entropy T*S EENTRO = -0.00134485 eigenvalues EBANDS = -2573.17660635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00346095 eV energy without entropy = -416.00211610 energy(sigma->0) = -416.00301267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7287 total energy-change (2. order) :-0.1589578E-02 (-0.2166350E-05) number of electron 674.0000010 magnetization 0.0281469 augmentation part 200.1965820 magnetization 0.0197652 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.014630 electrons x Angstroem Tr[quadrupol] -14448.031863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.471877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27546E-02 rms(broyden)= 0.27543E-02 rms(prec ) = 0.30133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 14.6037 12.5834 1.9863 1.9863 2.7165 2.3294 2.0773 1.3801 1.3801 1.0793 1.0793 0.8686 0.8686 0.6805 0.6805 0.6821 0.6254 0.6254 0.5413 0.5413 0.1307 0.4324 0.4123 0.1664 0.1694 0.1735 0.1868 0.3626 0.3476 0.3368 0.2132 0.3107 0.2992 0.2874 0.2778 0.2601 0.2420 0.2441 0.2515 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12416377 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404327.67125874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07075018 PAW double counting = 61683.71405678 -60062.16226960 entropy T*S EENTRO = -0.00136212 eigenvalues EBANDS = -2571.85411286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00505053 eV energy without entropy = -416.00368841 energy(sigma->0) = -416.00459649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6496 total energy-change (2. order) :-0.3257814E-03 (-0.9850954E-06) number of electron 674.0000010 magnetization 0.0072708 augmentation part 200.1964074 magnetization 0.0021033 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.012668 electrons x Angstroem Tr[quadrupol] -14448.046001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.370804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22112E-02 rms(broyden)= 0.22109E-02 rms(prec ) = 0.23698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 14.5975 12.5805 2.0154 2.0154 2.7163 2.3315 2.1573 1.4991 1.4991 1.0819 1.0819 0.8743 0.8743 0.6756 0.6756 0.7855 0.6286 0.6286 0.5532 0.5532 0.4563 0.1339 0.4125 0.3713 0.3607 0.1664 0.1694 0.1735 0.1868 0.2139 0.3377 0.3218 0.3097 0.2971 0.2875 0.2777 0.2419 0.2441 0.2483 0.2520 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02309154 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404328.29038953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07292395 PAW double counting = 61683.28792249 -60061.73767594 entropy T*S EENTRO = -0.00136057 eigenvalues EBANDS = -2571.13487030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00537631 eV energy without entropy = -416.00401574 energy(sigma->0) = -416.00492279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6351 total energy-change (2. order) :-0.4266100E-03 (-0.7507542E-06) number of electron 674.0000010 magnetization 0.0087069 augmentation part 200.1964985 magnetization 0.0076359 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.010970 electrons x Angstroem Tr[quadrupol] -14448.050069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.288368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18306E-02 rms(broyden)= 0.18302E-02 rms(prec ) = 0.24078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 14.5575 12.6394 3.1541 2.0233 2.0233 2.5934 2.2144 1.5417 1.5417 1.0933 1.0933 0.9837 0.9147 0.9147 0.6703 0.6703 0.6780 0.6780 0.5961 0.5961 0.1204 0.4536 0.4071 0.4071 0.1664 0.1686 0.1735 0.1868 0.3641 0.2099 0.3333 0.3333 0.3103 0.2964 0.2964 0.2771 0.2734 0.2419 0.2440 0.2517 0.2517 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94065714 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404328.56062871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07326530 PAW double counting = 61682.59181636 -60061.03877625 entropy T*S EENTRO = -0.00136029 eigenvalues EBANDS = -2570.78575853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00580292 eV energy without entropy = -416.00444263 energy(sigma->0) = -416.00534949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6472 total energy-change (2. order) :-0.3700180E-03 (-0.5495810E-06) number of electron 674.0000010 magnetization 0.0052528 augmentation part 200.1964562 magnetization 0.0041195 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.009323 electrons x Angstroem Tr[quadrupol] -14448.058604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.189426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10397E-02 rms(broyden)= 0.10391E-02 rms(prec ) = 0.13083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 14.5579 12.6545 3.5155 2.0263 2.0263 2.6025 2.2372 1.7700 1.2931 1.2931 1.1014 1.1014 0.8773 0.8773 0.6770 0.6770 0.7458 0.7458 0.6109 0.6109 0.4842 0.4842 0.1215 0.4071 0.4002 0.3648 0.1664 0.1735 0.1688 0.1868 0.2091 0.3374 0.3212 0.3089 0.2953 0.2953 0.2774 0.2640 0.2520 0.2512 0.2479 0.2419 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84171646 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.06443099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07472642 PAW double counting = 61682.34482778 -60060.79255158 entropy T*S EENTRO = -0.00135617 eigenvalues EBANDS = -2570.18408690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00617294 eV energy without entropy = -416.00481676 energy(sigma->0) = -416.00572088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5365 total energy-change (2. order) :-0.3321147E-03 (-0.3276412E-06) number of electron 674.0000010 magnetization -0.0021149 augmentation part 200.1963877 magnetization -0.0026907 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.008542 electrons x Angstroem Tr[quadrupol] -14448.059049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.097106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64889E-03 rms(broyden)= 0.64805E-03 rms(prec ) = 0.74479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 14.5676 12.6303 3.7333 2.0551 2.0551 2.6025 2.2964 1.8339 1.3772 1.3772 1.1018 1.1018 0.9082 0.9082 0.8770 0.6803 0.6803 0.6493 0.6493 0.5724 0.5461 0.5461 0.1227 0.4043 0.4043 0.1664 0.1735 0.1688 0.1868 0.3629 0.3629 0.2091 0.3371 0.3212 0.2973 0.2973 0.3080 0.2772 0.2628 0.2419 0.2438 0.2477 0.2522 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74939650 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.32858547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07554971 PAW double counting = 61682.21067698 -60060.65820334 entropy T*S EENTRO = -0.00135287 eigenvalues EBANDS = -2569.82896862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00650505 eV energy without entropy = -416.00515218 energy(sigma->0) = -416.00605410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5866 total energy-change (2. order) :-0.2219086E-03 (-0.2912790E-06) number of electron 674.0000010 magnetization 0.0120255 augmentation part 200.1963687 magnetization 0.0128951 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.006493 electrons x Angstroem Tr[quadrupol] -14448.071982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.325642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15277E-02 rms(broyden)= 0.15273E-02 rms(prec ) = 0.21888E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 11.1714 11.1714 3.8791 2.5931 1.4644 1.4644 2.0324 1.7563 1.1356 1.1356 1.2010 1.2010 0.9753 0.7660 0.7660 0.6812 0.6812 0.6254 0.5088 0.5088 0.0961 0.4200 0.3963 0.3718 0.3718 0.1868 0.1663 0.1687 0.1735 0.3350 0.3191 0.3097 0.2963 0.2777 0.2607 0.2399 0.2425 0.2453 0.2515 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97793336 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.50040593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07619143 PAW double counting = 61682.11032479 -60060.55761379 entropy T*S EENTRO = -0.00135515 eigenvalues EBANDS = -2569.88678374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00672696 eV energy without entropy = -416.00537182 energy(sigma->0) = -416.00627525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6111 total energy-change (2. order) : 0.1172890E-03 (-0.2043494E-06) number of electron 674.0000010 magnetization 0.0068963 augmentation part 200.1963752 magnetization 0.0046694 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.005237 electrons x Angstroem Tr[quadrupol] -14448.078981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.356390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14052E-02 rms(broyden)= 0.14049E-02 rms(prec ) = 0.19623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 11.7443 10.9319 4.2369 2.5884 2.1364 1.4167 1.4167 1.6767 1.1503 1.1503 1.2128 1.2128 0.9672 0.7449 0.7449 0.7095 0.7095 0.6608 0.5650 0.5650 0.4338 0.1212 0.3930 0.3962 0.1862 0.1665 0.1680 0.1735 0.3360 0.3360 0.3301 0.3204 0.2180 0.3004 0.2934 0.2776 0.2431 0.2431 0.2520 0.2476 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00868172 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.64189304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07676783 PAW double counting = 61682.12581318 -60060.57296872 entropy T*S EENTRO = -0.00135717 eigenvalues EBANDS = -2569.77663552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00660967 eV energy without entropy = -416.00525250 energy(sigma->0) = -416.00615728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2870 total energy-change (2. order) :-0.9676751E-04 (-0.3264069E-07) number of electron 674.0000010 magnetization 0.0037917 augmentation part 200.1963467 magnetization 0.0025867 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.004882 electrons x Angstroem Tr[quadrupol] -14448.082606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.361412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88140E-03 rms(broyden)= 0.88078E-03 rms(prec ) = 0.11960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 11.8347 10.5912 4.3247 2.5877 2.1340 1.4810 1.4810 1.6740 1.2863 1.2863 1.0883 1.0883 1.0856 0.9500 0.7190 0.7190 0.6959 0.6959 0.5593 0.5593 0.5482 0.0942 0.3956 0.3885 0.1664 0.1679 0.1735 0.1860 0.3287 0.3287 0.3271 0.3271 0.2194 0.3003 0.2896 0.2896 0.2769 0.2517 0.2436 0.2436 0.2454 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01370350 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.71965921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07698470 PAW double counting = 61682.07837711 -60060.52582780 entropy T*S EENTRO = -0.00135658 eigenvalues EBANDS = -2569.70391021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00670644 eV energy without entropy = -416.00534986 energy(sigma->0) = -416.00625425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5352 total energy-change (2. order) :-0.8753109E-04 (-0.1888010E-06) number of electron 674.0000010 magnetization -0.0033785 augmentation part 200.1963571 magnetization -0.0039036 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.005303 electrons x Angstroem Tr[quadrupol] -14448.085196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.392567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97209E-03 rms(broyden)= 0.97143E-03 rms(prec ) = 0.13688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 11.9886 10.1600 4.3246 2.5910 1.6550 1.6550 2.1505 1.6789 1.2642 1.2642 1.2576 1.1015 1.1015 0.9461 0.7214 0.7214 0.7497 0.7497 0.5658 0.5658 0.5501 0.0429 0.4015 0.4015 0.3725 0.1665 0.1681 0.1736 0.1856 0.1856 0.3489 0.3307 0.3158 0.3158 0.3006 0.2967 0.2773 0.2321 0.2476 0.2476 0.2439 0.2467 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04485881 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.82046355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07731988 PAW double counting = 61682.10604748 -60060.55398336 entropy T*S EENTRO = -0.00135001 eigenvalues EBANDS = -2569.63420526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00679397 eV energy without entropy = -416.00544396 energy(sigma->0) = -416.00634397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3486 total energy-change (2. order) :-0.4703657E-04 (-0.4792736E-07) number of electron 674.0000010 magnetization -0.0001919 augmentation part 200.1963547 magnetization 0.0009737 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.005338 electrons x Angstroem Tr[quadrupol] -14448.083662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.395108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66191E-03 rms(broyden)= 0.66110E-03 rms(prec ) = 0.90217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2533 11.8816 10.5896 4.3358 2.6238 1.6164 1.6164 2.1706 1.9343 1.3928 1.3481 1.3481 1.0969 1.0969 1.0000 0.9605 0.7702 0.6879 0.6879 0.5836 0.5836 0.5710 0.0479 0.4924 0.4512 0.3916 0.3710 0.1665 0.1682 0.1737 0.1776 0.1860 0.3367 0.3143 0.3143 0.3201 0.3009 0.2927 0.2772 0.2295 0.2515 0.2515 0.2444 0.2453 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04740004 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.82028595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07731241 PAW double counting = 61682.05248083 -60060.50003293 entropy T*S EENTRO = -0.00134871 eigenvalues EBANDS = -2569.63734875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00684101 eV energy without entropy = -416.00549230 energy(sigma->0) = -416.00639144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3058 total energy-change (2. order) :-0.5943173E-04 (-0.3528967E-07) number of electron 674.0000010 magnetization -0.0005073 augmentation part 200.1963493 magnetization -0.0000691 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.005476 electrons x Angstroem Tr[quadrupol] -14448.081288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.389003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64106E-03 rms(broyden)= 0.64023E-03 rms(prec ) = 0.92464E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 11.6174 3.6187 2.6805 1.7454 1.7454 2.1130 1.8876 1.8876 1.5417 1.5417 1.4258 0.9587 0.7823 0.7823 0.7743 0.7743 0.7313 0.6821 0.6614 0.0283 0.5079 0.5079 0.4046 0.3759 0.3759 0.1812 0.1740 0.1661 0.1686 0.3307 0.3164 0.3086 0.2936 0.2936 0.2762 0.2363 0.2577 0.2511 0.2431 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04129438 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.84661662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07743790 PAW double counting = 61682.11450284 -60060.56238888 entropy T*S EENTRO = -0.00134589 eigenvalues EBANDS = -2569.60476622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00690044 eV energy without entropy = -416.00555455 energy(sigma->0) = -416.00645181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2621 total energy-change (2. order) :-0.4209360E-04 (-0.1452503E-07) number of electron 674.0000010 magnetization -0.0012051 augmentation part 200.1963391 magnetization -0.0006653 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.005553 electrons x Angstroem Tr[quadrupol] -14448.078623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.377911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29004E-03 rms(broyden)= 0.28819E-03 rms(prec ) = 0.40633E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1034 11.6263 3.4849 1.8404 1.8404 2.7398 2.1989 1.9873 1.9873 1.8485 1.4848 1.4156 0.8024 0.8024 0.9784 0.7594 0.7594 0.8171 0.7506 0.6616 0.0288 0.5678 0.4921 0.4584 0.4031 0.3836 0.1740 0.1661 0.1686 0.1822 0.3670 0.3315 0.3164 0.3164 0.2982 0.2916 0.2763 0.2380 0.2557 0.2511 0.2451 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03020230 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.84614836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07743312 PAW double counting = 61682.13305989 -60060.58111581 entropy T*S EENTRO = -0.00134697 eigenvalues EBANDS = -2569.59400876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00694253 eV energy without entropy = -416.00559557 energy(sigma->0) = -416.00649354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2959 total energy-change (2. order) :-0.4233457E-04 (-0.2999166E-07) number of electron 674.0000010 magnetization -0.0003283 augmentation part 200.1963380 magnetization 0.0004009 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.005786 electrons x Angstroem Tr[quadrupol] -14448.076124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.376504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31753E-03 rms(broyden)= 0.31585E-03 rms(prec ) = 0.43408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 11.6263 3.2874 3.2874 1.8018 1.8018 2.5287 2.0521 1.8740 1.8740 1.5022 1.3660 1.0592 0.8129 0.8129 0.9056 0.7424 0.7424 0.7538 0.6569 0.0293 0.5832 0.5529 0.4378 0.4378 0.3971 0.3838 0.1739 0.1661 0.1686 0.1810 0.3535 0.3287 0.3179 0.3089 0.2945 0.2890 0.2766 0.2375 0.2555 0.2513 0.2424 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02879543 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.85776649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07742905 PAW double counting = 61682.14793750 -60060.59616670 entropy T*S EENTRO = -0.00134721 eigenvalues EBANDS = -2569.58084849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00698487 eV energy without entropy = -416.00563766 energy(sigma->0) = -416.00653580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.2644018E-04 (-0.2084433E-07) number of electron 674.0000010 magnetization -0.0008073 augmentation part 200.1963313 magnetization -0.0003547 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.005939 electrons x Angstroem Tr[quadrupol] -14448.074004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.368739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30388E-03 rms(broyden)= 0.30213E-03 rms(prec ) = 0.42501E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1062 11.6264 3.3703 3.3703 1.8024 1.8024 2.5959 2.1121 1.9584 1.9584 1.4614 1.3429 1.3429 0.7750 0.7750 0.9046 0.7862 0.7862 0.7885 0.6632 0.6632 0.0310 0.5745 0.4817 0.4817 0.4025 0.3860 0.1738 0.1660 0.1685 0.1814 0.3543 0.2190 0.3291 0.3156 0.3133 0.2998 0.2912 0.2763 0.2375 0.2567 0.2516 0.2455 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02103058 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.87700356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07748404 PAW double counting = 61682.14201804 -60060.59026113 entropy T*S EENTRO = -0.00134700 eigenvalues EBANDS = -2569.55391433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00701131 eV energy without entropy = -416.00566430 energy(sigma->0) = -416.00656231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2597 total energy-change (2. order) :-0.1817339E-04 (-0.1609193E-07) number of electron 674.0000010 magnetization 0.0003327 augmentation part 200.1963383 magnetization 0.0008167 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.006112 electrons x Angstroem Tr[quadrupol] -14448.071635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.361255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25218E-03 rms(broyden)= 0.25006E-03 rms(prec ) = 0.34389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 11.6277 3.7587 3.7587 1.8590 1.8590 2.6345 2.2590 1.6869 1.6869 1.5421 1.5421 1.4711 0.7808 0.7808 0.9336 0.8367 0.7675 0.7675 0.6990 0.6990 0.0314 0.5709 0.5071 0.5071 0.4216 0.3944 0.1662 0.1685 0.1737 0.1824 0.1824 0.3725 0.3542 0.3278 0.3151 0.3104 0.2914 0.2914 0.2761 0.2549 0.2514 0.2459 0.2407 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01354611 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.88055445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07745842 PAW double counting = 61682.12337342 -60060.57161046 entropy T*S EENTRO = -0.00134714 eigenvalues EBANDS = -2569.54287743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00702948 eV energy without entropy = -416.00568234 energy(sigma->0) = -416.00658044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2761 total energy-change (2. order) :-0.1461833E-04 (-0.2396327E-07) number of electron 674.0000010 magnetization -0.0005897 augmentation part 200.1963269 magnetization -0.0004550 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.006275 electrons x Angstroem Tr[quadrupol] -14448.068971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.352184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12335E-03 rms(broyden)= 0.11895E-03 rms(prec ) = 0.15943E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1896 11.5743 5.1477 4.2468 3.2141 2.3023 2.3023 1.8425 1.4389 1.4389 1.2492 0.7938 0.7938 0.8958 0.8958 0.7700 0.7700 0.6757 0.6546 0.5890 0.5890 0.0204 0.4085 0.4085 0.4015 0.1665 0.1683 0.1740 0.1843 0.3539 0.3488 0.3320 0.3138 0.3138 0.2940 0.2819 0.2556 0.2524 0.2363 0.2454 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00447548 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.88488670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07746961 PAW double counting = 61682.11966923 -60060.56783860 entropy T*S EENTRO = -0.00134832 eigenvalues EBANDS = -2569.52956685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00704410 eV energy without entropy = -416.00569578 energy(sigma->0) = -416.00659466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2658 total energy-change (2. order) :-0.1302139E-04 (-0.1850368E-07) number of electron 674.0000010 magnetization -0.0013539 augmentation part 200.1963282 magnetization -0.0010636 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.006453 electrons x Angstroem Tr[quadrupol] -14448.066630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.342903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12621E-03 rms(broyden)= 0.12192E-03 rms(prec ) = 0.15599E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2248 11.6680 7.0355 4.1000 3.4539 2.4706 2.1361 1.7037 1.5250 1.5250 1.2468 0.7944 0.7944 0.9758 0.7902 0.7902 0.8895 0.0222 0.6845 0.6582 0.6096 0.6096 0.4087 0.4087 0.4091 0.1665 0.1683 0.1741 0.1851 0.3829 0.3523 0.3306 0.3306 0.3136 0.3087 0.2838 0.2820 0.2347 0.2408 0.2454 0.2553 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99519392 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.88839689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07745354 PAW double counting = 61682.11172267 -60060.55996865 entropy T*S EENTRO = -0.00134836 eigenvalues EBANDS = -2569.51669541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00705712 eV energy without entropy = -416.00570876 energy(sigma->0) = -416.00660767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2572 total energy-change (2. order) :-0.8449162E-05 (-0.1530113E-07) number of electron 674.0000010 magnetization -0.0013539 augmentation part 200.1963282 magnetization -0.0010636 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.007086 electrons x Angstroem Tr[quadrupol] -14448.051807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.101696 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75398671 Ewald energy TEWEN = 354450.82434874 -Hartree energ DENC = -404329.88887812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07743486 PAW double counting = 61682.10341785 -60060.55168008 entropy T*S EENTRO = -0.00134674 eigenvalues EBANDS = -2569.27498211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00706557 eV energy without entropy = -416.00571883 energy(sigma->0) = -416.00661666 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9043 2 -73.8920 3 -73.9046 4 -73.8979 5 -73.9037 6 -73.8961 7 -73.8999 8 -73.9003 9 -73.9074 10 -73.8973 11 -73.9039 12 -73.8998 13 -73.9019 14 -73.9037 15 -73.9014 16 -73.8992 17 -74.4234 18 -74.4246 19 -74.4150 20 -74.4187 21 -74.4114 22 -74.4219 23 -74.4113 24 -74.4267 25 -74.4202 26 -74.4181 27 -74.4169 28 -74.4212 29 -74.4240 30 -74.4280 31 -74.4169 32 -74.4305 33 -74.4452 34 -74.4208 35 -74.4483 36 -74.4291 37 -74.4140 38 -74.4128 39 -74.4163 40 -74.4279 41 -74.4159 42 -74.4148 43 -74.4183 44 -74.4133 45 -74.4066 46 -74.4189 47 -74.4537 48 -74.4113 49 -73.9325 50 -73.8932 51 -73.9387 52 -73.8853 53 -73.9639 54 -73.8919 55 -73.9125 56 -73.9215 57 -73.9042 58 -73.9030 59 -73.9215 60 -73.8795 61 -73.9295 62 -73.9178 63 -73.9071 64 -73.9236 65 -39.2279 66 -40.7059 67 -40.0121 68 -40.2271 69 -77.7031 70 -76.5711 71 -76.0658 72 -76.1251 73 -94.9345 E-fermi : -0.2523 XC(G=0): -5.1283 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reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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) -37.76530 E6 (eV) : -19.9722 E8 (eV) : -17.7931 % E8 : 47.11 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389915.89407389300.72331************ -352.89960 -131.95606 3.69429 Hartree400148.39667399625.51477************ -254.32354 -124.14137 40.42742 E(xc) -2991.30984 -2991.42054 -3009.99691 -0.37115 -0.17722 -0.06010 Local ************************808035.54376 593.22517 255.42148 -47.64166 n-local 308.81255 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-.779E+01 -.186E-03 -.135E-03 -.591E-02 ----------------------------------------------------------------------------------------------- -.729E+02 -.613E+02 0.326E+01 -.654E-12 -.313E-12 -.318E-11 0.729E+02 0.613E+02 -.464E+01 -.481E-03 -.177E-03 0.138E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00312 6.36651 0.02661 -0.000407 -0.001144 0.001338 9.61851 8.76601 0.02074 0.002558 0.002812 0.000367 8.23388 6.36670 0.02985 0.002373 0.003045 -0.004080 6.84688 8.76665 0.02753 -0.001696 0.000052 0.006124 12.39054 3.96445 0.02993 -0.005242 0.005711 -0.001854 11.00551 1.56416 0.03125 0.000851 -0.001239 0.019422 9.61889 3.96597 0.02700 0.000249 -0.000468 0.011995 2.68923 1.56614 0.02622 0.007458 0.000359 0.003955 15.16250 8.76645 0.03329 -0.002439 0.002716 0.003326 13.77457 6.36625 0.02765 -0.003475 0.003849 -0.011037 12.38917 8.76617 0.02707 0.000231 0.001647 -0.002134 5.46171 6.36592 0.02955 0.001224 0.003822 -0.012217 8.23264 1.56414 0.02896 0.000922 0.001489 0.012226 6.84756 3.96500 0.03085 0.006212 -0.002855 -0.005896 5.46017 1.56426 0.02939 -0.000111 -0.002146 -0.001599 4.07482 3.96446 0.02857 -0.000754 -0.001027 -0.010022 12.38921 7.16291 2.32213 -0.002316 0.000191 -0.011369 11.00324 4.76209 2.32415 -0.000699 -0.003668 -0.006136 9.61878 7.16448 2.32481 0.009527 -0.005107 -0.009996 13.77771 4.76204 2.32344 -0.008488 -0.000468 -0.025641 11.00397 9.56348 2.32306 0.007303 -0.001346 0.000091 4.07854 2.36489 2.32811 0.008896 -0.006388 -0.003456 8.23462 9.56519 2.31764 0.008551 -0.004457 -0.002109 12.39672 2.36473 2.32966 -0.016342 -0.008473 -0.008854 8.23180 4.76345 2.32684 0.015230 -0.020354 -0.016250 6.84706 7.16139 2.32590 0.000465 0.001666 -0.025666 5.46104 4.76178 2.32365 0.001361 -0.005572 -0.040898 15.16230 7.16026 2.32381 -0.003021 0.005420 -0.020321 9.61956 2.36288 2.32566 -0.004599 -0.005213 0.006466 13.77514 9.56483 2.32691 0.001368 0.002775 -0.000961 6.84477 2.36336 2.32719 0.021253 -0.007033 0.001448 16.54917 9.55890 2.33133 -0.007071 0.013720 0.000569 5.46562 3.15798 4.58673 -0.019712 -0.019869 -0.077844 4.07249 5.55824 4.56855 -0.005198 -0.003605 -0.065339 2.69150 3.15679 4.58973 -0.024906 -0.008368 -0.049359 12.38336 5.55457 4.57492 0.002796 0.001914 -0.018085 6.85135 0.76117 4.58779 -0.017362 -0.011597 -0.018918 11.00427 7.95796 4.58034 0.003207 0.000408 -0.010291 4.07579 0.75579 4.57982 -0.001713 0.001484 -0.006010 13.77605 7.96505 4.57566 0.001043 0.001543 -0.016002 9.61803 5.55089 4.58786 0.031762 0.001689 -0.074807 8.23996 3.15268 4.58640 0.022472 -0.018068 -0.055883 6.85377 5.55462 4.57730 -0.016030 0.016732 -0.114325 11.00255 3.15614 4.58559 0.025669 -0.027738 -0.033958 8.23283 7.96206 4.57627 0.003081 0.062083 -0.077754 1.30147 0.75867 4.57998 0.011109 -0.003872 0.006955 5.46212 7.95852 4.58674 -0.004226 0.024415 -0.044765 9.61683 0.76065 4.58861 0.017525 -0.013675 -0.009148 6.85418 3.93271 6.85150 -0.037638 0.021848 -0.174506 5.45907 1.54045 6.87868 -0.007440 -0.009501 0.044045 4.05772 3.94710 6.85332 -0.033185 -0.009248 -0.022470 8.23608 1.54919 6.90860 -0.003525 -0.022640 -0.090763 5.46873 6.36331 6.83271 -0.018266 0.033604 -0.042351 15.15579 8.75991 6.88339 0.010787 -0.014630 0.027879 13.75337 6.36477 6.84309 -0.000077 0.001522 0.002913 12.38671 8.75699 6.87714 -0.005070 -0.010144 0.035796 2.68518 1.54265 6.87796 -0.007482 0.010284 0.025179 12.37781 3.95045 6.87964 0.021847 0.006156 0.024049 11.00285 1.54987 6.87975 0.007550 -0.007645 0.051545 9.62609 3.94185 6.90199 0.067530 0.019920 -0.211056 9.61901 8.75075 6.87817 0.020980 0.047967 0.025997 8.25203 6.37258 6.85940 0.023695 0.061722 -0.112060 6.85294 8.75790 6.88051 -0.016259 0.026513 0.028575 10.99863 6.34799 6.88110 0.029906 0.023768 0.033881 8.23743 3.74763 9.57544 -0.153438 0.725671 0.203643 8.20916 5.51686 8.94702 0.069933 -0.210224 -0.511320 5.55462 4.75727 9.47278 -0.048784 0.069334 0.097433 4.75556 6.10114 9.42576 -0.119509 -0.292392 0.031775 7.64577 4.76470 9.29703 0.061711 -0.065289 -0.234927 4.71539 5.15515 9.16089 -0.066021 0.276483 0.331749 8.46320 3.40653 10.86163 0.747383 -0.875767 -0.037793 6.39710 4.52231 11.56834 -0.440282 0.209779 0.366773 7.78326 4.71060 11.20085 -0.173236 0.007120 0.924717 ----------------------------------------------------------------------------------- total drift: -0.000282 -0.000472 0.003227 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.7723704550 eV energy without entropy= -453.7710237168 energy(sigma->0) = -453.77192154 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.366 0.273 7.197 7.835 19 0.365 0.273 7.198 7.835 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.366 0.273 7.197 7.836 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.276 7.194 7.836 34 0.367 0.275 7.200 7.841 35 0.366 0.275 7.193 7.834 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.198 7.836 39 0.365 0.273 7.198 7.836 40 0.366 0.274 7.197 7.837 41 0.366 0.273 7.199 7.838 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.200 7.842 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.201 7.840 46 0.366 0.273 7.198 7.837 47 0.366 0.276 7.193 7.835 48 0.365 0.273 7.198 7.837 49 0.368 0.216 7.222 7.807 50 0.375 0.214 7.206 7.795 51 0.362 0.212 7.212 7.787 52 0.375 0.214 7.205 7.793 53 0.367 0.218 7.215 7.800 54 0.375 0.214 7.205 7.794 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.375 0.214 7.204 7.794 59 0.376 0.216 7.201 7.793 60 0.376 0.215 7.214 7.805 61 0.377 0.217 7.200 7.794 62 0.383 0.224 7.221 7.828 63 0.375 0.216 7.204 7.794 64 0.376 0.217 7.202 7.795 65 0.942 0.685 0.320 1.947 66 1.133 0.641 0.336 2.110 67 1.164 0.644 0.352 2.159 68 1.164 0.618 0.345 2.127 69 0.152 0.631 0.000 0.784 70 0.148 0.638 0.000 0.786 71 0.152 0.630 0.000 0.783 72 0.154 0.626 0.000 0.781 73 0.523 0.686 0.106 1.314 -------------------------------------------------- tot 29.22 21.43 462.34 512.98 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 -0.000 -0.000 2 0.000 -0.000 -0.000 -0.000 3 0.000 -0.000 -0.000 -0.000 4 0.000 -0.000 -0.000 -0.000 5 0.000 -0.000 -0.000 -0.000 6 0.000 -0.000 -0.000 -0.000 7 0.000 -0.000 -0.000 -0.000 8 0.000 -0.000 -0.000 -0.000 9 0.000 -0.000 -0.000 -0.000 10 0.000 -0.000 -0.000 -0.000 11 0.000 -0.000 -0.000 -0.000 12 0.000 -0.000 -0.000 -0.000 13 0.000 -0.000 -0.000 -0.000 14 0.000 -0.000 -0.000 -0.000 15 0.000 -0.000 -0.000 -0.000 16 0.000 -0.000 -0.000 -0.000 17 0.000 -0.000 -0.000 -0.000 18 0.000 -0.000 -0.000 -0.000 19 -0.000 -0.000 -0.000 -0.000 20 0.000 -0.000 -0.000 -0.000 21 0.000 -0.000 -0.000 -0.000 22 0.000 -0.000 -0.000 -0.000 23 -0.000 -0.000 -0.000 -0.000 24 0.000 -0.000 -0.000 -0.000 25 0.000 -0.000 -0.000 -0.000 26 0.000 -0.000 -0.000 -0.000 27 0.000 -0.000 -0.000 -0.000 28 0.000 -0.000 -0.000 -0.000 29 0.000 -0.000 -0.000 -0.000 30 0.000 -0.000 -0.000 -0.000 31 0.000 -0.000 -0.000 -0.000 32 0.000 -0.000 -0.000 -0.000 33 0.000 -0.000 -0.000 -0.000 34 0.000 -0.000 -0.000 -0.000 35 0.000 -0.000 -0.000 -0.000 36 0.000 -0.000 -0.000 -0.000 37 0.000 -0.000 -0.000 -0.000 38 0.000 -0.000 -0.000 -0.000 39 0.000 -0.000 -0.000 -0.000 40 0.000 -0.000 -0.000 -0.000 41 0.000 -0.000 -0.000 -0.000 42 0.000 -0.000 -0.000 -0.000 43 0.000 -0.000 -0.000 -0.000 44 0.000 -0.000 -0.000 -0.000 45 0.000 -0.000 -0.000 -0.000 46 0.000 -0.000 -0.000 -0.000 47 0.000 -0.000 -0.000 -0.000 48 0.000 -0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 -0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 0.000 0.000 -0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.00 -0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5856.140 User time (sec): 4737.936 System time (sec): 1118.204 Elapsed time (sec): 5869.652 Maximum memory used (kb): 218828. Average memory used (kb): N/A Minor page faults: 174303 Major page faults: 0 Voluntary context switches: 3876