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 2024.09.27 09:35:10 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 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 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 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 30 2.77 17 2.77 38 2.77 31 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77 20 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.78 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 24 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 48 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 41 2.77 40 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 62 2.77 42 2.77 38 2.77 43 2.78 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.80 49 2.80 44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.76 48 2.77 36 2.77 41 2.78 18 2.78 58 2.80 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.77 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 40 2.77 48 2.77 34 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.413 0.410 0.236- 66 2.72 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.79 51 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.77 40 2.77 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 58 2.75 66 2.76 59 2.77 64 2.77 52 2.78 49 2.78 62 2.79 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.16 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 43 2.79 53 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.566 0.375 0.328- 71 1.22 66 1.95 66 0.457 0.559 0.301- 69 1.03 65 1.95 62 2.16 49 2.72 60 2.76 67 0.248 0.505 0.330- 70 1.01 68 1.58 68 0.103 0.645 0.329- 70 0.99 67 1.58 69 0.428 0.537 0.332- 66 1.03 70 0.151 0.550 0.317- 68 0.99 67 1.01 71 0.609 0.346 0.367- 65 1.22 72 0.330 0.478 0.393- 73 0.464 0.466 0.395- 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660749250 0.663051690 0.000704380 0.410980170 0.913070840 0.000541240 0.410947430 0.663138070 0.000747900 0.160771550 0.913102210 0.000960810 0.910710440 0.412927050 0.000739270 0.911098050 0.162723550 0.001062040 0.661011350 0.412930740 0.000832390 0.160994460 0.162976420 0.000708910 0.910804250 0.913043320 0.001105300 0.910517620 0.663206050 0.000594510 0.660727250 0.912992180 0.000781010 0.160772820 0.663118700 0.000615440 0.661000860 0.162720080 0.000933040 0.411139160 0.412808420 0.000738240 0.411022830 0.162807240 0.000890220 0.160922050 0.412844170 0.000595130 0.744340730 0.745851760 0.079785310 0.744687570 0.495499530 0.079823060 0.494443870 0.746162390 0.079686960 0.994360670 0.495755080 0.079410940 0.494569260 0.995736280 0.079972510 0.244760420 0.245890980 0.079842130 0.244625610 0.996232910 0.079691070 0.995013100 0.245429330 0.079911180 0.494639930 0.495739160 0.079629040 0.244289300 0.745826900 0.079681000 0.244554120 0.495559730 0.079421580 0.994533390 0.745617960 0.079779990 0.744968770 0.245251320 0.079930760 0.744367700 0.995711820 0.080102010 0.494604230 0.245652010 0.079939040 0.994895000 0.995099820 0.080395880 0.328465160 0.328264050 0.157458850 0.077804680 0.578206530 0.156740340 0.077786610 0.328198660 0.157369900 0.827896610 0.578047390 0.157282110 0.578113560 0.078673180 0.157903360 0.577967810 0.828641170 0.157714890 0.327828810 0.078980040 0.157732110 0.827707470 0.829217850 0.157559860 0.578685490 0.578309470 0.157210010 0.579320380 0.328053380 0.157336350 0.328089750 0.578612960 0.156843150 0.828896780 0.327470060 0.157652430 0.327214580 0.830212430 0.157081140 0.077933290 0.078535710 0.157914590 0.078370110 0.827979540 0.158107700 0.828463730 0.078222620 0.158053250 0.412727480 0.409881150 0.235522860 0.411652180 0.160522690 0.237017880 0.160096950 0.410076540 0.235428870 0.661892670 0.160952760 0.237150400 0.161453740 0.660999970 0.235891550 0.910935510 0.911611300 0.237279380 0.909431230 0.662143760 0.235485910 0.661143610 0.911680120 0.237069140 0.161177960 0.160813990 0.237014150 0.910840790 0.411227280 0.236762690 0.911479340 0.161120230 0.237322400 0.662571360 0.411066190 0.236705670 0.411331660 0.912044860 0.236890780 0.411968300 0.663415680 0.235039270 0.161469840 0.912028320 0.237081700 0.661419320 0.661797230 0.236831270 0.565928510 0.374795630 0.327962490 0.456853620 0.559195970 0.300714100 0.247718360 0.505172970 0.330024880 0.103256990 0.645347840 0.329298630 0.428276260 0.537031380 0.331794640 0.150662070 0.549657350 0.317013720 0.609007540 0.346246350 0.367330600 0.330162800 0.477613890 0.392709300 0.464338010 0.465773200 0.394926780 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 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 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 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) 0.66074925 0.66305169 0.00070438 0.41098017 0.91307084 0.00054124 0.41094743 0.66313807 0.00074790 0.16077155 0.91310221 0.00096081 0.91071044 0.41292705 0.00073927 0.91109805 0.16272355 0.00106204 0.66101135 0.41293074 0.00083239 0.16099446 0.16297642 0.00070891 0.91080425 0.91304332 0.00110530 0.91051762 0.66320605 0.00059451 0.66072725 0.91299218 0.00078101 0.16077282 0.66311870 0.00061544 0.66100086 0.16272008 0.00093304 0.41113916 0.41280842 0.00073824 0.41102283 0.16280724 0.00089022 0.16092205 0.41284417 0.00059513 0.74434073 0.74585176 0.07978531 0.74468757 0.49549953 0.07982306 0.49444387 0.74616239 0.07968696 0.99436067 0.49575508 0.07941094 0.49456926 0.99573628 0.07997251 0.24476042 0.24589098 0.07984213 0.24462561 0.99623291 0.07969107 0.99501310 0.24542933 0.07991118 0.49463993 0.49573916 0.07962904 0.24428930 0.74582690 0.07968100 0.24455412 0.49555973 0.07942158 0.99453339 0.74561796 0.07977999 0.74496877 0.24525132 0.07993076 0.74436770 0.99571182 0.08010201 0.49460423 0.24565201 0.07993904 0.99489500 0.99509982 0.08039588 0.32846516 0.32826405 0.15745885 0.07780468 0.57820653 0.15674034 0.07778661 0.32819866 0.15736990 0.82789661 0.57804739 0.15728211 0.57811356 0.07867318 0.15790336 0.57796781 0.82864117 0.15771489 0.32782881 0.07898004 0.15773211 0.82770747 0.82921785 0.15755986 0.57868549 0.57830947 0.15721001 0.57932038 0.32805338 0.15733635 0.32808975 0.57861296 0.15684315 0.82889678 0.32747006 0.15765243 0.32721458 0.83021243 0.15708114 0.07793329 0.07853571 0.15791459 0.07837011 0.82797954 0.15810770 0.82846373 0.07822262 0.15805325 0.41272748 0.40988115 0.23552286 0.41165218 0.16052269 0.23701788 0.16009695 0.41007654 0.23542887 0.66189267 0.16095276 0.23715040 0.16145374 0.66099997 0.23589155 0.91093551 0.91161130 0.23727938 0.90943123 0.66214376 0.23548591 0.66114361 0.91168012 0.23706914 0.16117796 0.16081399 0.23701415 0.91084079 0.41122728 0.23676269 0.91147934 0.16112023 0.23732240 0.66257136 0.41106619 0.23670567 0.41133166 0.91204486 0.23689078 0.41196830 0.66341568 0.23503927 0.16146984 0.91202832 0.23708170 0.66141932 0.66179723 0.23683127 0.56592851 0.37479563 0.32796249 0.45685362 0.55919597 0.30071410 0.24771836 0.50517297 0.33002488 0.10325699 0.64534784 0.32929863 0.42827626 0.53703138 0.33179464 0.15066207 0.54965735 0.31701372 0.60900754 0.34624635 0.36733060 0.33016280 0.47761389 0.39270930 0.46433801 0.46577320 0.39492678 position of ions in cartesian coordinates (Angst): 11.00125343 6.36631488 0.02046394 9.61805732 8.76688283 0.01572433 8.23220474 6.36714426 0.02172830 6.84419354 8.76718403 0.02791385 12.38599466 3.96473407 0.02147758 11.00330169 1.56239608 0.03085482 9.61762655 3.96476950 0.02418294 2.68838079 1.56482402 0.02059555 15.15940381 8.76661860 0.03211163 13.77126578 6.36779698 0.01727195 12.38654190 8.76612758 0.02269022 5.45843676 6.36695828 0.01788002 8.23048019 1.56236276 0.02710706 6.84664077 3.96359504 0.02144765 5.45948221 1.56319963 0.02586304 4.07270714 3.96393829 0.01728996 12.38702169 7.16132276 2.31795571 11.00305223 4.75755673 2.31905244 9.61816243 7.16430529 2.31509841 13.77256928 4.76001041 2.30707936 11.00305276 9.56059806 2.32339432 4.07671816 2.36093118 2.31960647 8.23470583 9.56536647 2.31521781 12.39213465 2.35649863 2.32161254 8.23212770 4.75985755 2.31341569 6.84286422 7.16108407 2.31492525 5.45845694 4.75813475 2.30738848 15.15958636 7.15907792 2.31780115 9.61893165 2.35478946 2.32218139 13.77240722 9.56036320 2.32715661 6.84538651 2.35863670 2.32242194 16.54658548 9.55448706 2.33569424 5.46137507 3.15183920 4.57455941 4.06787108 5.55167100 4.55368496 2.68176484 3.15121135 4.57197520 12.38318230 5.55014301 4.56942469 6.84560737 0.75538340 4.58747350 11.00140082 7.95622829 4.58199799 4.07242671 0.75832972 4.58249827 13.77343598 7.96176530 4.57749400 9.62165663 5.55265938 4.56733001 8.24141370 3.14981644 4.57100049 6.84500938 5.55557335 4.55667184 11.00520841 3.14421567 4.58018338 8.23003531 7.97131480 4.56358602 1.29939722 0.75406347 4.58779976 5.45874391 7.94987563 4.59341007 9.61871674 0.75105733 4.59182817 6.84802314 3.93548875 6.84250721 5.45379547 1.54126444 6.88594114 4.04821712 3.93736479 6.83977657 8.23057055 1.54539377 6.88979117 5.45424098 6.34661522 6.85321854 15.15292074 8.75286901 6.89353835 13.75333234 6.35759736 6.84143372 12.38388470 8.75352978 6.88743037 2.67842792 1.54406137 6.88583278 12.37801725 3.94841366 6.87852726 10.99864109 1.54700174 6.89478818 9.62458619 3.94686695 6.87687069 9.61626678 8.75703185 6.88224858 8.24506194 6.36980975 6.82845775 6.84598235 8.75687304 6.88779527 11.00172839 6.35427014 6.88051967 8.35205267 3.59861385 9.52810144 8.16496429 5.36914042 8.73646998 5.54682906 4.85043662 9.58801884 4.72225271 6.19633072 9.56691953 7.72526171 5.15632630 9.63943464 4.71737268 5.27755501 9.21001326 8.67140405 3.32449691 10.67184000 6.30810987 4.58582711 11.40915245 7.73005860 4.47213830 11.47357559 -------------------------------------------------------------------------------------------------------- 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 4617 (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) : 0.4220099E+04 (-0.2537794E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14363.996158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006193 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850805 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -404018.43068308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.10482213 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00312550 eigenvalues EBANDS = 2480.96664008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.09884211 eV energy without entropy = 4220.10196761 energy(sigma->0) = 4220.09988394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4322153E+04 (-0.3919274E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14363.996158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006193 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850805 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -404018.43068308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.10482213 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00086762 eigenvalues EBANDS = -1841.18827962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.05381970 eV energy without entropy = -102.05295208 energy(sigma->0) = -102.05353050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3234088E+03 (-0.3021484E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14363.996158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006193 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850805 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -404018.43068308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.10482213 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00869435 eigenvalues EBANDS = -2164.60663101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.46260913 eV energy without entropy = -425.47130348 energy(sigma->0) = -425.46550724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8679185E+01 (-0.8569514E+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 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14363.996158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006193 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850805 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -404018.43068308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.10482213 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01055576 eigenvalues EBANDS = -2173.28767775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.14179446 eV energy without entropy = -434.15235021 energy(sigma->0) = -434.14531304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.2880751E+00 (-0.2873724E+00) number of electron 674.0000009 magnetization 69.8650431 augmentation part 188.2242924 magnetization 53.6624414 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14363.996158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97868E+01 rms(broyden)= 0.97864E+01 rms(prec ) = 0.98657E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850805 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -404018.43068308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.10482213 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01058118 eigenvalues EBANDS = -2173.57577823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.42986952 eV energy without entropy = -434.44045070 energy(sigma->0) = -434.43339658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9683 total energy-change (2. order) : 0.4508942E+02 (-0.1087530E+02) number of electron 674.0000010 magnetization 67.6535012 augmentation part 199.9539630 magnetization 50.7286328 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.905819 electrons x Angstroem Tr[quadrupol] -14351.031724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024004 eV added-field ion interaction 7.660851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77038E+01 rms(broyden)= 0.77028E+01 rms(prec ) = 0.84193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7796 0.7796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.28916168 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403175.98976904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75486231 PAW double counting = 51888.78776432 -50180.64238222 entropy T*S EENTRO = -0.00119721 eigenvalues EBANDS = -2893.48965084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.34045428 eV energy without entropy = -389.33925707 energy(sigma->0) = -389.34005521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.4174525E+03 (-0.4071635E+02) number of electron 674.0000009 magnetization 66.3246206 augmentation part 181.4626174 magnetization 46.4592422 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -6.692715 electrons x Angstroem Tr[quadrupol] -14360.313599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.310396 eV added-field ion interaction -296.224386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14947E+02 rms(broyden)= 0.14947E+02 rms(prec ) = 0.20411E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5257 0.9204 0.1310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1056.11753206 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403971.39709823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.76254627 PAW double counting = 54969.87170678 -53286.85761478 entropy T*S EENTRO = -0.00192731 eigenvalues EBANDS = -2175.23885223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -806.79295071 eV energy without entropy = -806.79102339 energy(sigma->0) = -806.79230827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9999 total energy-change (2. order) : 0.3234023E+03 (-0.1060761E+02) number of electron 674.0000010 magnetization 62.9310264 augmentation part 194.9671586 magnetization 52.2424666 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.447524 electrons x Angstroem Tr[quadrupol] -14367.391824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.061298 eV added-field ion interaction 59.749598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86018E+01 rms(broyden)= 0.86014E+01 rms(prec ) = 0.96954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5951 1.3117 0.3320 0.1416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.34061451 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403794.73690095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60755510 PAW double counting = 56647.75430571 -54986.60198590 entropy T*S EENTRO = 0.00544597 eigenvalues EBANDS = -2362.71048511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -483.39069394 eV energy without entropy = -483.39613991 energy(sigma->0) = -483.39250926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) : 0.6849496E+02 (-0.7341023E+01) number of electron 674.0000010 magnetization 59.7418910 augmentation part 200.3738679 magnetization 51.1759401 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.368511 electrons x Angstroem Tr[quadrupol] -14342.811580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003973 eV added-field ion interaction -11.912574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59235E+01 rms(broyden)= 0.59233E+01 rms(prec ) = 0.80139E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7129 1.7641 0.6464 0.3264 0.1148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.73576801 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403046.12972330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.99307029 PAW double counting = 59832.20703785 -58207.12644609 entropy T*S EENTRO = 0.00717299 eigenvalues EBANDS = -2941.53337209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89573561 eV energy without entropy = -414.90290860 energy(sigma->0) = -414.89812661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10247 total energy-change (2. order) : 0.4801194E+02 (-0.3007303E+01) number of electron 674.0000010 magnetization 57.3720588 augmentation part 200.1525397 magnetization 42.7407655 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.371242 electrons x Angstroem Tr[quadrupol] -14370.210032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.055008 eV added-field ion interaction -36.144620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24699E+01 rms(broyden)= 0.24697E+01 rms(prec ) = 0.30438E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7340 1.9438 0.6481 0.6481 0.3137 0.1162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.45268710 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403687.89929134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.91561770 PAW double counting = 60865.97294354 -59240.09961761 entropy T*S EENTRO = -0.02144923 eigenvalues EBANDS = -2234.15544083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.88379393 eV energy without entropy = -366.86234470 energy(sigma->0) = -366.87664419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) :-0.3616857E+01 (-0.1387511E+01) number of electron 674.0000010 magnetization 55.9529699 augmentation part 201.3391749 magnetization 39.7299120 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.297446 electrons x Angstroem Tr[quadrupol] -14368.432421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002588 eV added-field ion interaction 5.178004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25359E+01 rms(broyden)= 0.25353E+01 rms(prec ) = 0.31997E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7207 2.1395 0.5760 0.5760 0.6096 0.3071 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.82772996 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403619.93168447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.73159366 PAW double counting = 61456.14383852 -59836.14703759 entropy T*S EENTRO = 0.00701412 eigenvalues EBANDS = -2338.08286164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.50065071 eV energy without entropy = -370.50766484 energy(sigma->0) = -370.50298876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10128 total energy-change (2. order) : 0.1243853E+01 (-0.3952421E+00) number of electron 674.0000010 magnetization 54.6585858 augmentation part 201.1234097 magnetization 38.7837451 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.587366 electrons x Angstroem Tr[quadrupol] -14363.905903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010093 eV added-field ion interaction 15.482405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16163E+01 rms(broyden)= 0.16162E+01 rms(prec ) = 0.18412E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7069 2.0634 0.6805 0.6805 0.1163 0.5534 0.5534 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.12462643 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403546.32355827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.88262224 PAW double counting = 61805.84924520 -60189.03718046 entropy T*S EENTRO = -0.00878471 eigenvalues EBANDS = -2416.69452449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.25679732 eV energy without entropy = -369.24801261 energy(sigma->0) = -369.25386909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) :-0.2638994E+01 (-0.2486490E+00) number of electron 674.0000010 magnetization 53.7051533 augmentation part 200.9551672 magnetization 38.3278398 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.484815 electrons x Angstroem Tr[quadrupol] -14361.288902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006876 eV added-field ion interaction 11.332755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15441E+01 rms(broyden)= 0.15440E+01 rms(prec ) = 0.16381E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6686 2.0108 0.7655 0.7655 0.5704 0.5704 0.1163 0.2974 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.97819320 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403500.66734167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04539835 PAW double counting = 61631.71472487 -60012.19358496 entropy T*S EENTRO = -0.00813404 eigenvalues EBANDS = -2461.71580425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.89579176 eV energy without entropy = -371.88765772 energy(sigma->0) = -371.89308041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10129 total energy-change (2. order) :-0.2536560E+01 (-0.1042205E+00) number of electron 674.0000010 magnetization 51.9541240 augmentation part 200.7675602 magnetization 35.9824534 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.471261 electrons x Angstroem Tr[quadrupol] -14361.779131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006497 eV added-field ion interaction 26.482568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94692E+00 rms(broyden)= 0.94689E+00 rms(prec ) = 0.96443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6986 2.0326 0.9964 0.9964 0.5229 0.5229 0.5840 0.1163 0.3047 0.2114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.12838570 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403504.67249759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38935944 PAW double counting = 61506.42774962 -59884.91440182 entropy T*S EENTRO = -0.01223954 eigenvalues EBANDS = -2474.72946422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.43235168 eV energy without entropy = -374.42011214 energy(sigma->0) = -374.42827183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10525 total energy-change (2. order) :-0.5159962E+01 (-0.1191819E+00) number of electron 674.0000010 magnetization 47.8590945 augmentation part 200.6857898 magnetization 32.2981087 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.556593 electrons x Angstroem Tr[quadrupol] -14362.127110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009063 eV added-field ion interaction 39.581096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10388E+01 rms(broyden)= 0.10388E+01 rms(prec ) = 0.10895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7400 2.0546 1.2882 1.2882 0.5728 0.5728 0.6776 0.1163 0.3099 0.3162 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.22434723 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403508.06266392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.76738943 PAW double counting = 61530.00784197 -59908.54538292 entropy T*S EENTRO = -0.01066254 eigenvalues EBANDS = -2485.92394007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.59231410 eV energy without entropy = -379.58165155 energy(sigma->0) = -379.58875992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11679 total energy-change (2. order) :-0.8072125E+01 (-0.2755365E+00) number of electron 674.0000010 magnetization 46.3582646 augmentation part 200.5194918 magnetization 31.5048911 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.641356 electrons x Angstroem Tr[quadrupol] -14360.286807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012034 eV added-field ion interaction 49.435973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86404E+00 rms(broyden)= 0.86400E+00 rms(prec ) = 0.94947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7329 2.0353 1.6128 0.9287 0.9287 0.5992 0.5992 0.4580 0.1163 0.3051 0.2800 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.07625429 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403478.38492760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.34179044 PAW double counting = 61588.82152272 -59967.93550152 entropy T*S EENTRO = -0.00109710 eigenvalues EBANDS = -2527.53323727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.66443930 eV energy without entropy = -387.66334221 energy(sigma->0) = -387.66407361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.1777156E+01 (-0.6575487E-01) number of electron 674.0000010 magnetization 45.0877037 augmentation part 200.4008195 magnetization 30.6543116 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.648423 electrons x Angstroem Tr[quadrupol] -14360.534881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012300 eV added-field ion interaction 46.111458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70636E+00 rms(broyden)= 0.70635E+00 rms(prec ) = 0.75402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7143 1.9256 1.7977 0.9891 0.9891 0.6012 0.6012 0.4547 0.1163 0.3436 0.2928 0.2638 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.75147262 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403494.10480273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.45607470 PAW double counting = 61532.67334365 -59911.15629287 entropy T*S EENTRO = -0.00642190 eigenvalues EBANDS = -2510.00572530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.44159510 eV energy without entropy = -389.43517320 energy(sigma->0) = -389.43945447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10455 total energy-change (2. order) :-0.1961396E+01 (-0.3476618E-01) number of electron 674.0000010 magnetization 42.9024939 augmentation part 200.3286075 magnetization 28.8833320 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.645499 electrons x Angstroem Tr[quadrupol] -14361.182743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012190 eV added-field ion interaction 43.977608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57763E+00 rms(broyden)= 0.57762E+00 rms(prec ) = 0.59306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7508 2.0858 2.0858 1.0305 1.0305 0.5860 0.5860 0.5997 0.5997 0.1163 0.3078 0.3078 0.1982 0.2265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.61773289 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403512.81070072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.05122064 PAW double counting = 61473.29133677 -59851.23579774 entropy T*S EENTRO = -0.01471261 eigenvalues EBANDS = -2490.25282676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.40299081 eV energy without entropy = -391.38827820 energy(sigma->0) = -391.39808661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11427 total energy-change (2. order) :-0.3293243E+01 (-0.6744356E-01) number of electron 674.0000010 magnetization 38.9335968 augmentation part 200.3049185 magnetization 25.8766730 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.592476 electrons x Angstroem Tr[quadrupol] -14361.737548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010269 eV added-field ion interaction 40.365192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57866E+00 rms(broyden)= 0.57865E+00 rms(prec ) = 0.59637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7958 2.4011 2.4011 1.1950 1.1950 0.7450 0.5882 0.5882 0.5517 0.1163 0.3490 0.3147 0.2835 0.2148 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.00723707 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403524.74044264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.71996502 PAW double counting = 61390.50753431 -59768.00777254 entropy T*S EENTRO = -0.01942356 eigenvalues EBANDS = -2476.11408803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.69623365 eV energy without entropy = -394.67681009 energy(sigma->0) = -394.68975913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12510 total energy-change (2. order) :-0.4211552E+01 (-0.1441161E+00) number of electron 674.0000010 magnetization 34.2922207 augmentation part 200.3268894 magnetization 22.7773442 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.490110 electrons x Angstroem Tr[quadrupol] -14362.334516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007027 eV added-field ion interaction 30.466413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52220E+00 rms(broyden)= 0.52219E+00 rms(prec ) = 0.54154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 3.0872 2.4220 1.3448 1.3448 0.5918 0.5918 0.6800 0.6800 0.5046 0.1163 0.3175 0.3037 0.2679 0.1980 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.11170059 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403539.95070685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.78168852 PAW double counting = 61279.76861855 -59656.78366666 entropy T*S EENTRO = -0.01986464 eigenvalues EBANDS = -2452.76631169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.90778547 eV energy without entropy = -398.88792082 energy(sigma->0) = -398.90116392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12553 total energy-change (2. order) :-0.4320875E+01 (-0.1492904E+00) number of electron 674.0000010 magnetization 28.4661484 augmentation part 200.1831050 magnetization 18.4088712 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.362469 electrons x Angstroem Tr[quadrupol] -14363.772580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003844 eV added-field ion interaction 21.450473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50080E+00 rms(broyden)= 0.50079E+00 rms(prec ) = 0.54128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9081 4.2808 2.2677 1.4581 1.4581 0.7542 0.7542 0.5959 0.5959 0.5225 0.4426 0.1163 0.3062 0.3197 0.2546 0.1973 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.09894452 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403571.37045130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.64490669 PAW double counting = 61226.47326059 -59603.16963479 entropy T*S EENTRO = -0.01389078 eigenvalues EBANDS = -2413.84255251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.22866085 eV energy without entropy = -403.21477007 energy(sigma->0) = -403.22403059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13083 total energy-change (2. order) :-0.4572706E+01 (-0.2001054E+00) number of electron 674.0000010 magnetization 23.7112664 augmentation part 199.9359885 magnetization 15.9624004 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.099619 electrons x Angstroem Tr[quadrupol] -14366.576233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000290 eV added-field ion interaction 4.706425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52718E+00 rms(broyden)= 0.52716E+00 rms(prec ) = 0.57295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 5.2932 2.3395 1.5333 1.5333 0.8017 0.8017 0.5906 0.5906 0.5496 0.5496 0.1163 0.3295 0.3035 0.2766 0.2428 0.1978 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.35844893 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403625.55708031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20930637 PAW double counting = 61158.42106252 -59534.51696169 entropy T*S EENTRO = -0.02079331 eigenvalues EBANDS = -2344.64610637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.80136713 eV energy without entropy = -407.78057382 energy(sigma->0) = -407.79443603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12377 total energy-change (2. order) :-0.2358793E+01 (-0.9908319E-01) number of electron 674.0000010 magnetization 21.3217941 augmentation part 199.8655916 magnetization 15.6521052 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.167075 electrons x Angstroem Tr[quadrupol] -14369.349200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000817 eV added-field ion interaction -4.902431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54561E+00 rms(broyden)= 0.54560E+00 rms(prec ) = 0.58174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9194 5.4452 2.3590 1.5455 1.5455 0.8035 0.8035 0.5894 0.5894 0.5550 0.5550 0.1163 0.3298 0.3039 0.2737 0.2399 0.1981 0.2041 0.0917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.74906680 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403665.75155521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32315031 PAW double counting = 61074.32982928 -59450.00666767 entropy T*S EENTRO = -0.02914248 eigenvalues EBANDS = -2295.72559749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.16015973 eV energy without entropy = -410.13101725 energy(sigma->0) = -410.15044557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11124 total energy-change (2. order) :-0.5169517E+00 (-0.2131658E-01) number of electron 674.0000010 magnetization 22.1973586 augmentation part 199.8486584 magnetization 17.6373881 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.290881 electrons x Angstroem Tr[quadrupol] -14370.792163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002475 eV added-field ion interaction -5.931584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51069E+00 rms(broyden)= 0.51069E+00 rms(prec ) = 0.53333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9002 5.3746 2.3299 1.5196 1.5196 0.8374 0.8374 0.4910 0.5903 0.5903 0.5665 0.5665 0.1163 0.3377 0.3010 0.3010 0.2495 0.2050 0.1977 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.71825583 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403683.36605016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90635363 PAW double counting = 61031.30764345 -59406.84970875 entropy T*S EENTRO = -0.02737973 eigenvalues EBANDS = -2277.31698244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.67711144 eV energy without entropy = -410.64973171 energy(sigma->0) = -410.66798486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) : 0.8789433E-01 (-0.2871114E-02) number of electron 674.0000010 magnetization 23.7334542 augmentation part 199.8553967 magnetization 18.6825154 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.253942 electrons x Angstroem Tr[quadrupol] -14370.439045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001887 eV added-field ion interaction -2.905352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50524E+00 rms(broyden)= 0.50524E+00 rms(prec ) = 0.52789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9296 5.5016 2.3041 1.4532 1.5017 1.5017 0.8659 0.8659 0.5900 0.5900 0.5798 0.5798 0.1163 0.3424 0.3424 0.3103 0.3176 0.2536 0.2051 0.1975 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.74507656 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403678.82156047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97309241 PAW double counting = 61044.79950300 -59420.36619834 entropy T*S EENTRO = -0.03008364 eigenvalues EBANDS = -2284.83980336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58921711 eV energy without entropy = -410.55913347 energy(sigma->0) = -410.57918923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10654 total energy-change (2. order) : 0.2394294E+00 (-0.5309692E-02) number of electron 674.0000010 magnetization 28.6059465 augmentation part 199.8763460 magnetization 22.5518095 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.210836 electrons x Angstroem Tr[quadrupol] -14369.843667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001300 eV added-field ion interaction -1.783121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47505E+00 rms(broyden)= 0.47504E+00 rms(prec ) = 0.49469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0551 5.9188 3.8566 2.2337 1.5339 1.5339 0.9079 0.9079 0.5909 0.5909 0.6798 0.6798 0.5176 0.1163 0.3779 0.3091 0.3091 0.2698 0.2501 0.2049 0.1976 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86789329 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403672.87916492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20944544 PAW double counting = 61055.04163428 -59430.57765195 entropy T*S EENTRO = -0.02951759 eigenvalues EBANDS = -2291.93318297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34978769 eV energy without entropy = -410.32027010 energy(sigma->0) = -410.33994849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12812 total energy-change (2. order) : 0.5187215E+00 (-0.2327907E-01) number of electron 674.0000010 magnetization 31.6496801 augmentation part 199.9036732 magnetization 23.0180119 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.110182 electrons x Angstroem Tr[quadrupol] -14368.026001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000355 eV added-field ion interaction -0.931847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49977E+00 rms(broyden)= 0.49976E+00 rms(prec ) = 0.52332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0918 5.9500 5.3278 2.2480 1.5283 1.5283 0.9379 0.9379 0.5913 0.5913 0.6765 0.6765 0.4617 0.4617 0.1163 0.3053 0.3078 0.3078 0.2488 0.2437 0.2051 0.1976 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.72011245 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403652.73242442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98489441 PAW double counting = 61100.17930481 -59475.84298311 entropy T*S EENTRO = -0.00915020 eigenvalues EBANDS = -2313.08157681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83106614 eV energy without entropy = -409.82191594 energy(sigma->0) = -409.82801607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11074 total energy-change (2. order) : 0.5559150E+00 (-0.7407050E-02) number of electron 674.0000010 magnetization 27.1309180 augmentation part 199.9142132 magnetization 17.5634041 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.055497 electrons x Angstroem Tr[quadrupol] -14367.018325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -0.469361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56502E+00 rms(broyden)= 0.56502E+00 rms(prec ) = 0.57916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0025 6.5463 3.0879 2.1797 1.5681 1.5681 0.6325 0.9297 0.9297 0.5912 0.5912 0.7033 0.7033 0.5286 0.1163 0.3952 0.3058 0.3071 0.3071 0.2512 0.2416 0.2050 0.1976 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18286322 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403641.48336488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.72177683 PAW double counting = 61121.92184987 -59497.61755739 entropy T*S EENTRO = -0.01082301 eigenvalues EBANDS = -2324.94065251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.27515114 eV energy without entropy = -409.26432813 energy(sigma->0) = -409.27154347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11447 total energy-change (2. order) :-0.9039646E+00 (-0.1066775E-01) number of electron 674.0000010 magnetization 18.7490328 augmentation part 199.8944019 magnetization 10.6152372 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.150726 electrons x Angstroem Tr[quadrupol] -14368.723689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000665 eV added-field ion interaction -1.274746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51240E+00 rms(broyden)= 0.51240E+00 rms(prec ) = 0.53725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 9.1176 2.0884 2.0884 2.0939 1.6692 1.6692 0.9490 0.9490 0.7153 0.7153 0.5914 0.5914 0.4976 0.4976 0.1163 0.3264 0.3264 0.3096 0.2642 0.2505 0.1976 0.2048 0.2091 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37690379 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403659.51173020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62436135 PAW double counting = 61099.71500151 -59475.49354420 entropy T*S EENTRO = -0.01341955 eigenvalues EBANDS = -2305.82744515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17911573 eV energy without entropy = -410.16569618 energy(sigma->0) = -410.17464255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14029 total energy-change (2. order) :-0.8280868E+00 (-0.4771026E-01) number of electron 674.0000010 magnetization 8.7081358 augmentation part 199.8490676 magnetization 4.7107682 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.348790 electrons x Angstroem Tr[quadrupol] -14372.401862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003559 eV added-field ion interaction 2.253426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63030E+00 rms(broyden)= 0.63027E+00 rms(prec ) = 0.64867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 12.2631 2.4738 2.4738 2.1388 1.6983 1.6983 0.9834 0.9834 0.5915 0.5915 0.7135 0.7135 0.5397 0.5397 0.1163 0.3349 0.3349 0.3074 0.2860 0.2530 0.2422 0.2050 0.1976 0.1706 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.90218121 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403694.70831827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61791080 PAW double counting = 61054.28976323 -59430.31635685 entropy T*S EENTRO = -0.02336178 eigenvalues EBANDS = -2273.71977758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.00720252 eV energy without entropy = -410.98384074 energy(sigma->0) = -410.99941526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13868 total energy-change (2. order) :-0.1321790E+01 (-0.4104472E-01) number of electron 674.0000010 magnetization 5.0819402 augmentation part 199.8431518 magnetization 3.8369010 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.615621 electrons x Angstroem Tr[quadrupol] -14374.817183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011087 eV added-field ion interaction -27.247821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42719E+00 rms(broyden)= 0.42717E+00 rms(prec ) = 0.46545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 14.0928 2.5362 2.5362 2.1527 1.6771 1.6771 0.9782 0.9782 0.5916 0.5916 0.6752 0.6752 0.5614 0.5614 0.1163 0.3601 0.3601 0.3077 0.3017 0.3017 0.2557 0.2514 0.2049 0.1976 0.1704 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.39340606 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403722.35596245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24483580 PAW double counting = 60974.26804275 -59350.29862323 entropy T*S EENTRO = 0.01769819 eigenvalues EBANDS = -2216.54914593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.32899208 eV energy without entropy = -412.34669028 energy(sigma->0) = -412.33489148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11530 total energy-change (2. order) :-0.4482655E+00 (-0.8322819E-02) number of electron 674.0000010 magnetization 6.1057676 augmentation part 199.8678495 magnetization 5.3167969 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.709470 electrons x Angstroem Tr[quadrupol] -14376.402734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014725 eV added-field ion interaction -22.934515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30727E+00 rms(broyden)= 0.30727E+00 rms(prec ) = 0.33422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2718 14.1372 2.6293 2.6293 2.0431 1.7135 1.7135 0.9543 0.9543 0.6444 0.6444 0.5914 0.5914 0.6502 0.6502 0.5725 0.5725 0.1163 0.3476 0.3255 0.3063 0.2901 0.2523 0.2476 0.2050 0.1976 0.1705 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.70307387 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403730.94016948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77790426 PAW double counting = 60947.70400192 -59323.77621157 entropy T*S EENTRO = 0.00591271 eigenvalues EBANDS = -2212.20252601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.77725758 eV energy without entropy = -412.78317029 energy(sigma->0) = -412.77922848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) :-0.6037707E-01 (-0.2474445E-02) number of electron 674.0000010 magnetization 6.3517924 augmentation part 199.8919020 magnetization 5.4558523 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.671116 electrons x Angstroem Tr[quadrupol] -14376.088321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013176 eV added-field ion interaction -17.689968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30363E+00 rms(broyden)= 0.30363E+00 rms(prec ) = 0.32538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 15.8977 2.7715 2.7715 1.8794 1.8794 1.7728 1.0392 1.0392 0.8517 0.8517 0.5914 0.5914 0.6496 0.6496 0.5806 0.5806 0.1163 0.3494 0.3277 0.3038 0.2965 0.2534 0.2477 0.2049 0.1976 0.2190 0.1704 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.94916992 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403720.33961284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68376613 PAW double counting = 60976.35840489 -59352.73229629 entropy T*S EENTRO = 0.00966775 eigenvalues EBANDS = -2227.71749094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.83763464 eV energy without entropy = -412.84730240 energy(sigma->0) = -412.84085723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10857 total energy-change (2. order) :-0.2863321E+00 (-0.3806258E-02) number of electron 674.0000010 magnetization 3.1070126 augmentation part 199.9510543 magnetization 2.2193988 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.613283 electrons x Angstroem Tr[quadrupol] -14375.521347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011003 eV added-field ion interaction -14.335761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27956E+00 rms(broyden)= 0.27955E+00 rms(prec ) = 0.29837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 19.3168 2.6088 2.6088 2.0838 2.0838 1.6273 1.1650 1.1650 0.9114 0.9114 0.5916 0.5916 0.6166 0.6166 0.5738 0.5738 0.4287 0.1163 0.3603 0.3198 0.3060 0.2948 0.2526 0.2477 0.2049 0.1976 0.1877 0.1705 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.30555032 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403697.82473386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24048564 PAW double counting = 61025.12397197 -59402.19977671 entropy T*S EENTRO = 0.01066879 eigenvalues EBANDS = -2252.73088965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12396677 eV energy without entropy = -413.13463556 energy(sigma->0) = -413.12752304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.3385247E+00 (-0.4622878E-02) number of electron 674.0000010 magnetization 1.3235476 augmentation part 200.0169803 magnetization 0.9755049 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.612441 electrons x Angstroem Tr[quadrupol] -14375.151189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010973 eV added-field ion interaction -32.588948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16140E+00 rms(broyden)= 0.16139E+00 rms(prec ) = 0.17603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 21.6583 2.5385 2.5385 2.2275 2.2275 1.5647 1.2864 1.2864 1.0014 1.0014 0.5917 0.5917 0.6471 0.6471 0.6045 0.5517 0.5517 0.1163 0.3447 0.3447 0.3032 0.3032 0.2973 0.2524 0.2471 0.2049 0.1976 0.1874 0.1705 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.05239374 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403682.08213209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66943510 PAW double counting = 61033.16913874 -59410.79780292 entropy T*S EENTRO = 0.00110794 eigenvalues EBANDS = -2249.42538876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46249151 eV energy without entropy = -413.46359946 energy(sigma->0) = -413.46286083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10630 total energy-change (2. order) :-0.2544666E+00 (-0.2420743E-02) number of electron 674.0000010 magnetization 1.5763390 augmentation part 200.0654718 magnetization 1.6136079 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.581915 electrons x Angstroem Tr[quadrupol] -14374.631992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009906 eV added-field ion interaction -37.909467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13994E+00 rms(broyden)= 0.13994E+00 rms(prec ) = 0.14974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 21.7162 2.6055 2.6055 2.2585 2.2585 1.4883 1.3624 1.3624 1.0323 1.0323 0.5916 0.5916 0.6669 0.6669 0.6232 0.4983 0.4983 0.4562 0.1163 0.3679 0.3123 0.3050 0.3050 0.2704 0.2526 0.2451 0.2049 0.1976 0.1875 0.1705 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.73294108 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403662.60751046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24479468 PAW double counting = 61029.41724461 -59407.31996059 entropy T*S EENTRO = 0.00011080 eigenvalues EBANDS = -2263.13533497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.71695812 eV energy without entropy = -413.71706892 energy(sigma->0) = -413.71699505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.2082579E+00 (-0.1307845E-02) number of electron 674.0000010 magnetization 1.6663841 augmentation part 200.0854638 magnetization 1.6482913 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.525196 electrons x Angstroem Tr[quadrupol] -14373.752964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008069 eV added-field ion interaction -37.348348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10486E+00 rms(broyden)= 0.10486E+00 rms(prec ) = 0.11636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 22.0608 2.5201 2.5201 2.4433 2.4433 1.5107 1.4037 1.4037 1.0527 1.0527 0.7354 0.7354 0.5914 0.5914 0.5660 0.5660 0.5909 0.5909 0.1163 0.3779 0.3526 0.3213 0.3056 0.2939 0.2589 0.2511 0.2469 0.2050 0.1976 0.1874 0.1705 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.29589681 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403642.80163012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94222154 PAW double counting = 61041.20648291 -59419.27267445 entropy T*S EENTRO = -0.00054852 eigenvalues EBANDS = -2283.24572096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92521605 eV energy without entropy = -413.92466753 energy(sigma->0) = -413.92503321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11095 total energy-change (2. order) :-0.2184438E+00 (-0.1555214E-02) number of electron 674.0000010 magnetization 1.1420986 augmentation part 200.1016684 magnetization 1.0906954 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.453391 electrons x Angstroem Tr[quadrupol] -14372.608366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006014 eV added-field ion interaction -32.242077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75395E-01 rms(broyden)= 0.75392E-01 rms(prec ) = 0.80142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 22.5378 2.6357 2.6357 2.4706 2.4706 1.7306 1.3410 1.3410 1.0441 1.0441 0.8086 0.8086 0.5915 0.5915 0.5970 0.5970 0.6020 0.5896 0.4503 0.1163 0.3455 0.3455 0.3089 0.3089 0.2931 0.2523 0.2514 0.2446 0.2050 0.1976 0.1874 0.1705 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.40422389 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403611.98371024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59987411 PAW double counting = 61055.43287543 -59433.66589541 entropy T*S EENTRO = -0.00147790 eigenvalues EBANDS = -2318.88030645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14365985 eV energy without entropy = -414.14218195 energy(sigma->0) = -414.14316722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11025 total energy-change (2. order) :-0.1323161E+00 (-0.1104527E-02) number of electron 674.0000010 magnetization 1.1360892 augmentation part 200.1169000 magnetization 1.1694838 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.397370 electrons x Angstroem Tr[quadrupol] -14371.693607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004619 eV added-field ion interaction -27.072679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59418E-01 rms(broyden)= 0.59416E-01 rms(prec ) = 0.63782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 22.4702 2.4972 2.4972 2.6274 2.6274 2.0152 1.3601 1.3601 0.9943 0.9943 0.9381 0.9381 0.5916 0.5916 0.6679 0.6247 0.6247 0.5145 0.5145 0.4528 0.1163 0.3598 0.3146 0.3039 0.3039 0.2898 0.2528 0.2478 0.2437 0.2050 0.1976 0.1874 0.1705 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.57501613 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403582.42052256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34768568 PAW double counting = 61056.59485884 -59434.87718553 entropy T*S EENTRO = -0.00132946 eigenvalues EBANDS = -2353.44525575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.27597593 eV energy without entropy = -414.27464646 energy(sigma->0) = -414.27553277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11174 total energy-change (2. order) :-0.8101896E-01 (-0.8526974E-03) number of electron 674.0000010 magnetization 1.3740645 augmentation part 200.1290074 magnetization 1.3803699 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.340728 electrons x Angstroem Tr[quadrupol] -14370.803756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003396 eV added-field ion interaction -22.197088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71216E-01 rms(broyden)= 0.71214E-01 rms(prec ) = 0.82623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 22.2962 2.4921 2.4921 2.6634 2.6634 2.4451 1.3819 1.3819 1.1685 1.0075 1.0075 0.5915 0.5915 0.7947 0.7388 0.6378 0.6378 0.5488 0.5488 0.5137 0.1163 0.3565 0.3211 0.3115 0.3115 0.2923 0.2524 0.2511 0.2467 0.1976 0.2050 0.2128 0.1874 0.1705 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.45182999 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403557.38181821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18348734 PAW double counting = 61056.12551928 -59434.38087528 entropy T*S EENTRO = -0.00151399 eigenvalues EBANDS = -2383.30438075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35699489 eV energy without entropy = -414.35548090 energy(sigma->0) = -414.35649023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11810 total energy-change (2. order) :-0.5470008E-01 (-0.1131598E-02) number of electron 674.0000010 magnetization 1.6612186 augmentation part 200.1424764 magnetization 1.5817686 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.267587 electrons x Angstroem Tr[quadrupol] -14369.578931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002095 eV added-field ion interaction -16.633823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71988E-01 rms(broyden)= 0.71987E-01 rms(prec ) = 0.83761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 22.1161 3.1136 2.7043 2.7043 2.4721 2.4721 1.3746 1.3746 1.3841 1.0511 1.0511 0.5915 0.5915 0.7111 0.7111 0.6422 0.6422 0.6131 0.5830 0.5830 0.1163 0.3541 0.3541 0.3094 0.3094 0.3028 0.2842 0.2527 0.2483 0.2435 0.2050 0.1976 0.1874 0.1705 0.1709 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.01639740 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403527.14690970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03755392 PAW double counting = 61059.66780742 -59437.90998326 entropy T*S EENTRO = -0.00104880 eigenvalues EBANDS = -2419.02626869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.41169498 eV energy without entropy = -414.41064618 energy(sigma->0) = -414.41134538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12351 total energy-change (2. order) :-0.6162962E-01 (-0.1584630E-02) number of electron 674.0000010 magnetization 1.3735303 augmentation part 200.1583808 magnetization 1.1866353 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.173512 electrons x Angstroem Tr[quadrupol] -14367.900198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000881 eV added-field ion interaction -9.232868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73173E-01 rms(broyden)= 0.73171E-01 rms(prec ) = 0.74955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 22.1466 4.7323 2.4927 2.4927 2.5053 2.5053 1.4542 1.3889 1.3889 1.0909 1.0909 0.8985 0.8985 0.5915 0.5915 0.6446 0.6446 0.6425 0.5508 0.5508 0.1163 0.3925 0.3925 0.3306 0.3306 0.3073 0.2871 0.2871 0.2520 0.2491 0.2428 0.2050 0.1976 0.1874 0.1705 0.1710 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.41856634 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403487.73408829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.86338977 PAW double counting = 61068.62658752 -59446.89126237 entropy T*S EENTRO = -0.00110054 eigenvalues EBANDS = -2465.70617375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47332459 eV energy without entropy = -414.47222405 energy(sigma->0) = -414.47295775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11796 total energy-change (2. order) :-0.1000445E+00 (-0.1039014E-02) number of electron 674.0000010 magnetization 0.8041916 augmentation part 200.1685011 magnetization 0.6164229 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.098991 electrons x Angstroem Tr[quadrupol] -14366.398051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000287 eV added-field ion interaction -3.790699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76572E-01 rms(broyden)= 0.76571E-01 rms(prec ) = 0.84482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4829 22.2005 6.6184 2.5144 2.5144 2.5166 2.5166 1.4939 1.3951 1.3951 1.1312 1.1312 0.9869 0.9869 0.5915 0.5915 0.6631 0.6631 0.6451 0.5038 0.5038 0.4779 0.4779 0.1163 0.3471 0.3367 0.3178 0.3036 0.2971 0.2722 0.2523 0.2471 0.2436 0.2050 0.1976 0.1874 0.1705 0.1710 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.86132920 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403453.47043546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.68900274 PAW double counting = 61073.18489604 -59451.43704731 entropy T*S EENTRO = -0.00128597 eigenvalues EBANDS = -2505.35058506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57336909 eV energy without entropy = -414.57208312 energy(sigma->0) = -414.57294043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11557 total energy-change (2. order) :-0.1147518E+00 (-0.8171976E-03) number of electron 674.0000010 magnetization 0.4462920 augmentation part 200.1700556 magnetization 0.3185534 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.059819 electrons x Angstroem Tr[quadrupol] -14365.365207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction -1.933724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53536E-01 rms(broyden)= 0.53535E-01 rms(prec ) = 0.61639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 22.3258 7.5283 2.5125 2.5125 2.5467 2.5467 1.7630 1.3947 1.3947 1.1254 1.1254 0.9810 0.9810 0.5915 0.5915 0.6921 0.6921 0.7026 0.5549 0.5371 0.5371 0.4546 0.1163 0.4046 0.3547 0.3208 0.3075 0.3075 0.2917 0.2670 0.2519 0.2482 0.2422 0.2050 0.1976 0.1874 0.1705 0.1710 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.71848604 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403431.97189424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.55006120 PAW double counting = 61072.18235398 -59450.35869312 entropy T*S EENTRO = -0.00148754 eigenvalues EBANDS = -2528.75770391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.68812087 eV energy without entropy = -414.68663332 energy(sigma->0) = -414.68762502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10678 total energy-change (2. order) :-0.5059386E-01 (-0.2020140E-03) number of electron 674.0000010 magnetization 0.2133434 augmentation part 200.1688889 magnetization 0.1495133 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.072057 electrons x Angstroem Tr[quadrupol] -14365.438655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction -2.114352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33194E-01 rms(broyden)= 0.33194E-01 rms(prec ) = 0.36265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 22.4046 8.1942 2.5113 2.5113 2.5117 2.5117 2.0341 1.4049 1.4049 1.1536 1.1536 0.9763 0.9763 0.5915 0.5915 0.7346 0.6914 0.6914 0.5827 0.5827 0.5395 0.4647 0.4647 0.1163 0.3629 0.3289 0.3289 0.3063 0.2925 0.2925 0.2621 0.2522 0.2469 0.2429 0.2050 0.1976 0.1874 0.1705 0.1710 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.53781111 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403433.64528109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.51419088 PAW double counting = 61071.44599548 -59449.61184185 entropy T*S EENTRO = -0.00148002 eigenvalues EBANDS = -2526.92886597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73871473 eV energy without entropy = -414.73723471 energy(sigma->0) = -414.73822139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10605 total energy-change (2. order) :-0.3091117E-01 (-0.1155688E-03) number of electron 674.0000010 magnetization 0.0585514 augmentation part 200.1684432 magnetization 0.0418828 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.083545 electrons x Angstroem Tr[quadrupol] -14365.489055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction -2.202171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27814E-01 rms(broyden)= 0.27813E-01 rms(prec ) = 0.30450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 22.3691 9.2221 2.5069 2.5069 2.5386 2.5386 2.2426 1.4267 1.4267 1.2010 1.2010 1.0125 1.0125 0.7854 0.7854 0.5915 0.5915 0.6750 0.6750 0.6389 0.5419 0.5182 0.5182 0.1163 0.3874 0.3482 0.3295 0.3079 0.3079 0.2959 0.2761 0.1976 0.2050 0.2528 0.2481 0.2481 0.2420 0.1874 0.1705 0.1710 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44993942 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403434.95828528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.49026541 PAW double counting = 61073.04824764 -59451.23929353 entropy T*S EENTRO = -0.00149701 eigenvalues EBANDS = -2525.50975928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76962590 eV energy without entropy = -414.76812888 energy(sigma->0) = -414.76912689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11477 total energy-change (2. order) :-0.5189983E-01 (-0.2132317E-03) number of electron 674.0000010 magnetization 0.0242277 augmentation part 200.1657455 magnetization 0.0368416 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.095160 electrons x Angstroem Tr[quadrupol] -14365.353888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction -2.508327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24176E-01 rms(broyden)= 0.24176E-01 rms(prec ) = 0.27705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 22.4526 9.8259 2.5054 2.5054 2.6380 2.6380 2.3309 1.4339 1.4339 1.3080 1.3080 1.0064 1.0064 0.9090 0.9090 0.5915 0.5915 0.6741 0.6741 0.5603 0.5603 0.5234 0.5006 0.5006 0.1163 0.3718 0.3574 0.3157 0.3157 0.3081 0.2928 0.2741 0.1976 0.2050 0.2526 0.2488 0.2453 0.2418 0.1874 0.1705 0.1710 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.14372234 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403434.33529725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.44998165 PAW double counting = 61075.63285640 -59453.84226433 entropy T*S EENTRO = -0.00142742 eigenvalues EBANDS = -2525.81985384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82152572 eV energy without entropy = -414.82009831 energy(sigma->0) = -414.82104992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11095 total energy-change (2. order) :-0.2998586E-01 (-0.1006828E-03) number of electron 674.0000010 magnetization 0.0266878 augmentation part 200.1593528 magnetization 0.0436770 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.112278 electrons x Angstroem Tr[quadrupol] -14365.401300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000369 eV added-field ion interaction -2.959530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16770E-01 rms(broyden)= 0.16769E-01 rms(prec ) = 0.19977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 22.6256 10.0715 2.7176 2.7176 2.5040 2.5040 2.3946 1.4150 1.4150 1.4358 1.4358 0.9786 0.9786 0.9995 0.9995 0.5915 0.5915 0.6647 0.6647 0.6035 0.6035 0.5290 0.5039 0.5039 0.1163 0.4175 0.3601 0.3316 0.3316 0.3074 0.3074 0.2928 0.2722 0.2050 0.1976 0.2523 0.2484 0.2445 0.2413 0.1874 0.1705 0.1710 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.69241619 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403437.65575804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.44325715 PAW double counting = 61075.50025797 -59453.69489209 entropy T*S EENTRO = -0.00134736 eigenvalues EBANDS = -2522.08620212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85151158 eV energy without entropy = -414.85016422 energy(sigma->0) = -414.85106246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10842 total energy-change (2. order) :-0.2136725E-01 (-0.5093413E-04) number of electron 674.0000010 magnetization -0.0786671 augmentation part 200.1541115 magnetization -0.0653503 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.128846 electrons x Angstroem Tr[quadrupol] -14365.516004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000486 eV added-field ion interaction -3.396262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11205E-01 rms(broyden)= 0.11204E-01 rms(prec ) = 0.13511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 22.8238 10.3486 2.9975 2.9975 2.5012 2.5012 2.0176 2.0176 1.4240 1.4240 1.3471 1.0794 1.0794 0.9917 0.9917 0.5915 0.5915 0.6732 0.6732 0.6570 0.6570 0.5517 0.5517 0.5196 0.5196 0.1163 0.3837 0.3531 0.3306 0.3158 0.3076 0.3028 0.2924 0.2714 0.2050 0.1976 0.2524 0.2481 0.2442 0.2412 0.1874 0.1705 0.1710 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.25556742 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403441.98463074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.44236558 PAW double counting = 61074.43504793 -59452.61978166 entropy T*S EENTRO = -0.00134982 eigenvalues EBANDS = -2517.35085427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.87287883 eV energy without entropy = -414.87152901 energy(sigma->0) = -414.87242889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11004 total energy-change (2. order) :-0.3307514E-01 (-0.3709524E-04) number of electron 674.0000010 magnetization -0.0287314 augmentation part 200.1505802 magnetization -0.0000235 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.148443 electrons x Angstroem Tr[quadrupol] -14365.674894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000645 eV added-field ion interaction -3.912817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10051E-01 rms(broyden)= 0.10050E-01 rms(prec ) = 0.11508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5422 22.7166 10.2783 2.2532 2.2532 2.7582 2.4030 1.7402 1.7402 1.4279 1.4279 0.8999 0.8999 0.9536 0.8651 0.7247 0.7247 0.6309 0.5549 0.5549 0.5245 0.5245 0.3985 0.1461 0.3729 0.3524 0.1668 0.1704 0.1710 0.1881 0.1976 0.2048 0.3123 0.3123 0.2969 0.2874 0.2710 0.2524 0.2468 0.2416 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73885277 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403446.67062835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.42736786 PAW double counting = 61071.55326010 -59449.73056052 entropy T*S EENTRO = -0.00135176 eigenvalues EBANDS = -2512.17365081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90595397 eV energy without entropy = -414.90460222 energy(sigma->0) = -414.90550339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11333 total energy-change (2. order) :-0.1185357E-01 (-0.3308923E-04) number of electron 674.0000010 magnetization 0.0493419 augmentation part 200.1457293 magnetization 0.0641352 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.165688 electrons x Angstroem Tr[quadrupol] -14365.465934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000803 eV added-field ion interaction -11.288267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65401E-02 rms(broyden)= 0.65387E-02 rms(prec ) = 0.79550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5420 22.4249 10.9979 2.2787 2.2787 2.8322 2.4963 1.8740 1.8740 1.4323 1.4323 0.9068 0.9068 0.9395 0.9395 0.7183 0.7183 0.6822 0.6195 0.6087 0.5218 0.5218 0.4417 0.4010 0.1470 0.3504 0.1668 0.1704 0.1710 0.1881 0.1976 0.2048 0.3398 0.3092 0.3092 0.2867 0.2806 0.2688 0.2524 0.2468 0.2416 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.36324406 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403451.82887374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.43906766 PAW double counting = 61068.99200853 -59447.14553723 entropy T*S EENTRO = -0.00136227 eigenvalues EBANDS = -2499.68711128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91780754 eV energy without entropy = -414.91644527 energy(sigma->0) = -414.91735345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10110 total energy-change (2. order) :-0.1213084E-01 (-0.9729581E-05) number of electron 674.0000010 magnetization 0.0528163 augmentation part 200.1443350 magnetization 0.0487840 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.172304 electrons x Angstroem Tr[quadrupol] -14365.306053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000869 eV added-field ion interaction -14.823522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68233E-02 rms(broyden)= 0.68229E-02 rms(prec ) = 0.96429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5551 22.4021 11.5078 3.2924 2.2606 2.2606 2.6144 1.9868 1.9868 1.4581 1.4581 1.1579 1.0194 0.9181 0.9181 0.7160 0.7160 0.7224 0.6182 0.6079 0.5392 0.5392 0.4724 0.4206 0.1393 0.3717 0.3556 0.1668 0.1702 0.1710 0.1883 0.1974 0.2049 0.3217 0.3074 0.3129 0.2918 0.2728 0.2626 0.2519 0.2477 0.2418 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.82792459 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403452.57184892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.43098076 PAW double counting = 61068.41056489 -59446.55945506 entropy T*S EENTRO = -0.00138661 eigenvalues EBANDS = -2495.41747475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92993837 eV energy without entropy = -414.92855177 energy(sigma->0) = -414.92947617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8906 total energy-change (2. order) :-0.7402612E-02 (-0.6676710E-05) number of electron 674.0000010 magnetization -0.0110761 augmentation part 200.1436714 magnetization -0.0182072 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.181241 electrons x Angstroem Tr[quadrupol] -14365.276245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000961 eV added-field ion interaction -17.214645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45690E-02 rms(broyden)= 0.45687E-02 rms(prec ) = 0.64559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5537 22.6650 11.6362 3.7347 2.2325 2.2325 2.6221 1.9659 1.9659 1.4670 1.4670 1.4151 0.9948 0.9134 0.9134 0.7090 0.7090 0.7296 0.6458 0.6205 0.5483 0.5483 0.5063 0.4887 0.3957 0.1382 0.3619 0.3530 0.1668 0.1702 0.1710 0.1881 0.1975 0.2049 0.3138 0.3138 0.3012 0.2880 0.2719 0.2578 0.2513 0.2416 0.2440 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.43670855 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403454.20270123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.42717558 PAW double counting = 61067.35003943 -59445.49714371 entropy T*S EENTRO = -0.00137677 eigenvalues EBANDS = -2491.40079956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93734099 eV energy without entropy = -414.93596421 energy(sigma->0) = -414.93688206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7671 total energy-change (2. order) :-0.2064851E-02 (-0.2921344E-05) number of electron 674.0000010 magnetization -0.0297543 augmentation part 200.1442304 magnetization -0.0252328 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.186196 electrons x Angstroem Tr[quadrupol] -14365.294275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001014 eV added-field ion interaction -18.240779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27822E-02 rms(broyden)= 0.27818E-02 rms(prec ) = 0.36572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5535 22.7750 11.7895 4.1008 2.2246 2.2246 2.6262 1.9664 1.7591 1.7591 1.4654 1.4654 1.1024 0.9103 0.9103 0.8699 0.7143 0.7143 0.7131 0.6054 0.6054 0.5492 0.5492 0.5098 0.1275 0.4109 0.3937 0.3531 0.3509 0.1668 0.1703 0.1710 0.1881 0.1975 0.2049 0.3099 0.3099 0.2958 0.2892 0.2711 0.2526 0.2485 0.2485 0.2416 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.41052134 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403455.22261404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.42575614 PAW double counting = 61066.44138288 -59444.58840963 entropy T*S EENTRO = -0.00136602 eigenvalues EBANDS = -2489.35543323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93940584 eV energy without entropy = -414.93803982 energy(sigma->0) = -414.93895050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7038 total energy-change (2. order) :-0.8668650E-03 (-0.1831070E-05) number of electron 674.0000010 magnetization -0.0084087 augmentation part 200.1447980 magnetization -0.0003119 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.189996 electrons x Angstroem Tr[quadrupol] -14365.335368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001056 eV added-field ion interaction -18.613100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23335E-02 rms(broyden)= 0.23332E-02 rms(prec ) = 0.25455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 14.8224 11.2640 3.9324 2.7810 2.2440 2.2440 1.6672 1.6672 1.5914 1.0414 1.0414 0.8665 0.8665 0.8805 0.6603 0.6603 0.6444 0.5683 0.5683 0.4811 0.4049 0.3855 0.3690 0.1584 0.1664 0.1686 0.1711 0.1883 0.2042 0.3284 0.3146 0.3146 0.2964 0.2865 0.2715 0.2400 0.2449 0.2467 0.2544 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.03815862 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403456.20422437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.42642376 PAW double counting = 61066.17318456 -59444.32096416 entropy T*S EENTRO = -0.00135207 eigenvalues EBANDS = -2488.00225578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94027270 eV energy without entropy = -414.93892064 energy(sigma->0) = -414.93982201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6489 total energy-change (2. order) : 0.2061319E-04 (-0.1042224E-05) number of electron 674.0000010 magnetization -0.0052111 augmentation part 200.1452861 magnetization -0.0009199 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.191665 electrons x Angstroem Tr[quadrupol] -14365.360299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001075 eV added-field ion interaction -18.776622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13092E-02 rms(broyden)= 0.13087E-02 rms(prec ) = 0.14867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 14.9309 11.3146 4.2399 2.7812 2.2423 2.2423 1.7017 1.7017 1.4751 1.1623 1.1623 0.9459 0.8377 0.8377 0.6950 0.6950 0.6379 0.6379 0.5466 0.5466 0.4099 0.4099 0.1471 0.3731 0.3526 0.1666 0.1695 0.1711 0.1881 0.2041 0.3244 0.3105 0.3105 0.2862 0.2862 0.2702 0.2398 0.2448 0.2461 0.2539 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.87461791 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403456.80570739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.42822387 PAW double counting = 61066.59991714 -59444.75073907 entropy T*S EENTRO = -0.00133947 eigenvalues EBANDS = -2487.23598181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94025209 eV energy without entropy = -414.93891262 energy(sigma->0) = -414.93980560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6392 total energy-change (2. order) :-0.4931508E-03 (-0.5001965E-06) number of electron 674.0000010 magnetization -0.0017543 augmentation part 200.1450550 magnetization 0.0009524 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.194343 electrons x Angstroem Tr[quadrupol] -14365.413415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001105 eV added-field ion interaction -18.459108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87087E-03 rms(broyden)= 0.87026E-03 rms(prec ) = 0.10894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 14.9997 11.3302 4.4956 2.7617 2.2655 2.2655 1.7553 1.5971 1.5971 1.2372 1.2372 0.8199 0.8199 0.8615 0.8615 0.7595 0.6209 0.6209 0.5709 0.5709 0.5557 0.4111 0.3922 0.1457 0.3637 0.3486 0.1666 0.1699 0.1711 0.1881 0.2041 0.3188 0.3188 0.3080 0.2867 0.2867 0.2702 0.2399 0.2548 0.2450 0.2464 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.19210197 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403457.59295871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.43002898 PAW double counting = 61066.53145110 -59444.68165276 entropy T*S EENTRO = -0.00134920 eigenvalues EBANDS = -2486.76912335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94074524 eV energy without entropy = -414.93939604 energy(sigma->0) = -414.94029551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5580 total energy-change (2. order) :-0.2491545E-03 (-0.2956210E-06) number of electron 674.0000010 magnetization 0.0049269 augmentation part 200.1449375 magnetization 0.0063681 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.195865 electrons x Angstroem Tr[quadrupol] -14365.461075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001122 eV added-field ion interaction -18.019293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67243E-03 rms(broyden)= 0.67167E-03 rms(prec ) = 0.82173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 14.9921 11.4339 4.6834 2.7445 2.2760 2.2760 1.7582 1.6376 1.6376 1.3042 1.3042 1.0180 1.0180 0.8357 0.8357 0.8154 0.6446 0.6446 0.6087 0.5600 0.5600 0.4146 0.4146 0.1442 0.3661 0.3661 0.1666 0.1700 0.1711 0.1879 0.2041 0.3271 0.3271 0.3100 0.3018 0.2831 0.2831 0.2699 0.2549 0.2399 0.2446 0.2459 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.63189985 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403458.11994336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.43118304 PAW double counting = 61066.48319400 -59444.63281168 entropy T*S EENTRO = -0.00135386 eigenvalues EBANDS = -2486.68391910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94099440 eV energy without entropy = -414.93964053 energy(sigma->0) = -414.94054311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5975 total energy-change (2. order) :-0.2117515E-03 (-0.3157626E-06) number of electron 674.0000010 magnetization 0.0050693 augmentation part 200.1448220 magnetization 0.0047025 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.197178 electrons x Angstroem Tr[quadrupol] -14365.507545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001137 eV added-field ion interaction -17.551817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54461E-03 rms(broyden)= 0.54368E-03 rms(prec ) = 0.62307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 14.9839 11.4644 4.8181 2.2798 2.2798 2.7464 1.9579 1.9579 1.5542 1.5542 1.1165 1.1165 1.0445 0.9346 0.8184 0.8184 0.6564 0.6564 0.5992 0.5992 0.5298 0.5298 0.4139 0.1397 0.3828 0.3719 0.1666 0.1700 0.1711 0.1879 0.3529 0.2040 0.3230 0.3106 0.3106 0.2881 0.2881 0.2719 0.2664 0.2552 0.2399 0.2446 0.2459 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.09936034 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403458.60276216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.43223755 PAW double counting = 61066.50526079 -59444.65435188 entropy T*S EENTRO = -0.00135090 eigenvalues EBANDS = -2486.67035662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94120615 eV energy without entropy = -414.93985525 energy(sigma->0) = -414.94075585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4452 total energy-change (2. order) :-0.1333168E-03 (-0.1580969E-06) number of electron 674.0000010 magnetization 0.0002260 augmentation part 200.1448081 magnetization -0.0003674 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.197867 electrons x Angstroem Tr[quadrupol] -14365.546863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001145 eV added-field ion interaction -17.022740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41784E-03 rms(broyden)= 0.41664E-03 rms(prec ) = 0.49584E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 13.1680 9.6905 4.7166 2.2433 2.2433 2.3338 2.3338 1.7798 1.7798 1.2604 0.9958 0.9958 0.8039 0.8039 0.8017 0.6833 0.6323 0.5082 0.5082 0.4994 0.1426 0.3909 0.3909 0.3805 0.1667 0.1697 0.1711 0.1882 0.3439 0.3315 0.3216 0.3102 0.2880 0.2847 0.2704 0.2543 0.2403 0.2487 0.2467 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.62842911 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403458.86162828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.43262264 PAW double counting = 61066.51214959 -59444.66114456 entropy T*S EENTRO = -0.00135051 eigenvalues EBANDS = -2486.94117418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94133946 eV energy without entropy = -414.93998895 energy(sigma->0) = -414.94088929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5551 total energy-change (2. order) :-0.1469415E-03 (-0.2553148E-06) number of electron 674.0000010 magnetization -0.0036475 augmentation part 200.1449124 magnetization -0.0034265 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.196127 electrons x Angstroem Tr[quadrupol] -14366.034879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001125 eV added-field ion interaction -7.510403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18927E-02 rms(broyden)= 0.18924E-02 rms(prec ) = 0.28018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 13.0792 9.3326 4.7065 2.3041 2.3041 2.3335 2.3335 1.7636 1.7636 1.3049 1.0271 1.0271 0.8036 0.8036 0.7964 0.0281 0.6944 0.6246 0.5545 0.5545 0.5218 0.5218 0.4040 0.1667 0.1705 0.1711 0.1877 0.3792 0.3623 0.3454 0.3317 0.3182 0.3021 0.2911 0.2825 0.2704 0.2403 0.2510 0.2494 0.2461 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.14078629 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403459.11571336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.43276928 PAW double counting = 61066.45185152 -59444.60112788 entropy T*S EENTRO = -0.00134211 eigenvalues EBANDS = -2496.19946688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94148640 eV energy without entropy = -414.94014430 energy(sigma->0) = -414.94103904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3549 total energy-change (2. order) :-0.2425924E-04 (-0.5131392E-07) number of electron 674.0000010 magnetization -0.0036276 augmentation part 200.1449713 magnetization -0.0026135 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.195318 electrons x Angstroem Tr[quadrupol] -14366.272840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001116 eV added-field ion interaction -2.817384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20392E-02 rms(broyden)= 0.20390E-02 rms(prec ) = 0.30336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 13.0835 9.3434 4.7743 2.3165 2.3165 2.3944 2.3944 1.7815 1.7815 1.3992 1.0224 1.0224 0.8024 0.8024 0.7685 0.7685 0.7078 0.0122 0.5753 0.5753 0.5426 0.5426 0.4018 0.3992 0.3614 0.3614 0.1875 0.1705 0.1711 0.1667 0.3372 0.3205 0.3066 0.2898 0.2829 0.2705 0.2564 0.2389 0.2440 0.2440 0.2470 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83381487 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403459.11095854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.43264048 PAW double counting = 61066.42590780 -59444.57531608 entropy T*S EENTRO = -0.00134030 eigenvalues EBANDS = -2500.89701561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94151066 eV energy without entropy = -414.94017037 energy(sigma->0) = -414.94106390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2730 total energy-change (2. order) :-0.1806911E-05 (-0.1540894E-07) number of electron 674.0000010 magnetization -0.0036276 augmentation part 200.1449713 magnetization -0.0026135 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.194894 electrons x Angstroem Tr[quadrupol] -14366.391340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001111 eV added-field ion interaction -0.485314 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16588932 Ewald energy TEWEN = 353517.00012342 -Hartree energ DENC = -403459.11019832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.43263874 PAW double counting = 61066.42547719 -59444.57488422 entropy T*S EENTRO = -0.00133933 eigenvalues EBANDS = -2503.22985258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94151247 eV energy without entropy = -414.94017314 energy(sigma->0) = -414.94106603 -------------------------------------------------------------------------------------------------------- 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 -73.8358 2 -73.8246 3 -73.8302 4 -73.8398 5 -73.8349 6 -73.8382 7 -73.8345 8 -73.8369 9 -73.8439 10 -73.8250 11 -73.8353 12 -73.8230 13 -73.8401 14 -73.8343 15 -73.8403 16 -73.8303 17 -74.3478 18 -74.3616 19 -74.3431 20 -74.3490 21 -74.3460 22 -74.3571 23 -74.3408 24 -74.3653 25 -74.3506 26 -74.3481 27 -74.3530 28 -74.3461 29 -74.3604 30 -74.3551 31 -74.3547 32 -74.3585 33 -74.3649 34 -74.3455 35 -74.3750 36 -74.3518 37 -74.3453 38 -74.3379 39 -74.3494 40 -74.3503 41 -74.3492 42 -74.3463 43 -74.3542 44 -74.3474 45 -74.3338 46 -74.3503 47 -74.3763 48 -74.3404 49 -73.8385 50 -73.8203 51 -73.8661 52 -73.8347 53 -73.8978 54 -73.8047 55 -73.8475 56 -73.8375 57 -73.8344 58 -73.8316 59 -73.8320 60 -73.8376 61 -73.8424 62 -73.8917 63 -73.8141 64 -73.8342 65 -38.2777 66 -38.8539 67 -39.1838 68 -39.8620 69 -75.3615 70 -76.1978 71 -76.3079 72 -77.0040 73 -95.2219 E-fermi : -0.1838 XC(G=0): -5.1515 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-1.8215 1.00000 250 -1.8135 1.00000 251 -1.8109 1.00000 252 -1.8099 1.00000 253 -1.8041 1.00000 254 -1.7713 1.00000 255 -1.7574 1.00000 256 -1.7522 1.00000 257 -1.7362 1.00000 258 -1.7302 1.00000 259 -1.7267 1.00000 260 -1.7239 1.00000 261 -1.7227 1.00000 262 -1.7040 1.00000 263 -1.6982 1.00000 264 -1.6935 1.00000 265 -1.6918 1.00000 266 -1.6900 1.00000 267 -1.6843 1.00000 268 -1.6220 1.00000 269 -1.5281 1.00000 270 -1.5210 1.00000 271 -1.5164 1.00000 272 -1.5107 1.00000 273 -1.5095 1.00000 274 -1.5061 1.00000 275 -1.4524 1.00000 276 -1.4504 1.00000 277 -1.4480 1.00000 278 -1.4437 1.00000 279 -1.4289 1.00000 280 -1.4108 1.00000 281 -1.4010 1.00000 282 -1.3963 1.00000 283 -1.3954 1.00000 284 -1.3841 1.00000 285 -1.3729 1.00000 286 -1.3622 1.00000 287 -1.3576 1.00000 288 -1.2596 1.00000 289 -1.2469 1.00000 290 -1.2432 1.00000 291 -1.2379 1.00000 292 -1.2328 1.00000 293 -1.2272 1.00000 294 -1.2200 1.00000 295 -1.1289 1.00000 296 -1.1246 1.00000 297 -1.1213 1.00000 298 -0.9489 1.00000 299 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71175 E6 (eV) : -19.9416 E8 (eV) : -17.7701 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389104.70547388378.87854************ -422.61418 -174.87083 18.09857 Hartree399360.63845398843.24404************ -284.63366 -158.59997 36.56498 E(xc) -2989.58614 -2990.14552 -3007.99909 -0.60075 -0.17305 -0.13723 Local ************************806550.51936 689.44131 334.37735 -59.31124 n-local 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-.163E+02 -.775E-03 0.478E-03 -.293E-01 ----------------------------------------------------------------------------------------------- -.683E+02 -.242E+02 0.140E+01 0.568E-13 0.000E+00 0.166E-10 0.683E+02 0.242E+02 -.853E+01 -.247E-02 0.290E-02 0.714E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00125 6.36631 0.02046 0.002442 -0.004069 -0.003662 9.61806 8.76688 0.01572 0.005027 -0.002245 0.005892 8.23220 6.36714 0.02173 -0.001570 -0.002190 -0.019511 6.84419 8.76718 0.02791 -0.000570 -0.002300 -0.007811 12.38599 3.96473 0.02148 0.005671 -0.002007 -0.003533 11.00330 1.56240 0.03085 0.001918 -0.000433 0.000007 9.61763 3.96477 0.02418 -0.001246 -0.002366 -0.013069 2.68838 1.56482 0.02060 -0.001621 0.006041 -0.002137 15.15940 8.76662 0.03211 0.003856 -0.002403 -0.000400 13.77127 6.36780 0.01727 0.004529 -0.002666 -0.004252 12.38654 8.76613 0.02269 0.003182 -0.000345 0.006684 5.45844 6.36696 0.01788 0.002696 -0.005663 -0.010485 8.23048 1.56236 0.02711 0.001210 0.002217 -0.002811 6.84664 3.96360 0.02145 -0.002935 0.001271 -0.004950 5.45948 1.56320 0.02586 0.002101 -0.001098 -0.005994 4.07271 3.96394 0.01729 0.003679 0.001453 -0.013764 12.38702 7.16132 2.31796 0.002660 -0.003107 -0.004302 11.00305 4.75756 2.31905 -0.001789 -0.001573 -0.013007 9.61816 7.16431 2.31510 -0.004977 0.000424 -0.004577 13.77257 4.76001 2.30708 0.007996 0.001565 0.004817 11.00305 9.56060 2.32339 -0.001882 0.001053 0.003858 4.07672 2.36093 2.31961 -0.007731 -0.004199 -0.020995 8.23471 9.56537 2.31522 -0.003168 0.004823 -0.008015 12.39213 2.35650 2.32161 0.002451 0.004958 0.003758 8.23213 4.75986 2.31342 -0.003329 0.003215 -0.006123 6.84286 7.16108 2.31493 0.004593 0.001578 -0.000546 5.45846 4.75813 2.30739 -0.002339 0.007722 -0.002182 15.15959 7.15908 2.31780 0.004204 -0.002537 -0.000287 9.61893 2.35479 2.32218 -0.000521 0.003202 -0.003233 13.77241 9.56036 2.32716 0.005671 0.000406 -0.003985 6.84539 2.35864 2.32242 -0.000970 -0.001126 -0.007834 16.54659 9.55449 2.33569 0.001948 -0.004009 0.000977 5.46138 3.15184 4.57456 -0.012848 -0.000372 -0.032773 4.06787 5.55167 4.55368 0.009988 0.006696 0.004107 2.68176 3.15121 4.57198 0.010764 0.006099 0.006279 12.38318 5.55014 4.56942 0.001773 0.001518 -0.011395 6.84561 0.75538 4.58747 0.004942 0.006830 -0.008859 11.00140 7.95623 4.58200 0.001435 0.001308 -0.013899 4.07243 0.75833 4.58250 -0.001231 -0.005702 -0.012959 13.77344 7.96177 4.57749 -0.001978 -0.007939 -0.002308 9.62166 5.55266 4.56733 -0.016338 0.003522 0.007078 8.24141 3.14982 4.57100 -0.013604 0.012713 0.012438 6.84501 5.55557 4.55667 -0.000530 -0.006952 0.026767 11.00521 3.14422 4.58018 -0.017779 0.022530 0.003451 8.23004 7.97131 4.56359 0.005527 -0.034237 0.017429 1.29940 0.75406 4.58780 0.000243 -0.003635 -0.017362 5.45874 7.94988 4.59341 0.000889 -0.016154 0.003435 9.61872 0.75106 4.59183 -0.007426 0.005094 -0.006539 6.84802 3.93549 6.84251 0.010392 0.004444 0.033077 5.45380 1.54126 6.88594 0.019495 0.027492 -0.020634 4.04822 3.93736 6.83978 0.040807 -0.015739 -0.028187 8.23057 1.54539 6.88979 -0.002736 0.019383 -0.004529 5.45424 6.34662 6.85322 -0.009618 -0.028679 0.015479 15.15292 8.75287 6.89354 0.000715 0.000814 -0.012037 13.75333 6.35760 6.84143 -0.007827 0.003644 -0.005269 12.38388 8.75353 6.88743 -0.001234 0.009282 -0.015541 2.67843 1.54406 6.88583 0.004943 -0.001822 -0.018763 12.37802 3.94841 6.87853 -0.013268 0.002579 -0.020391 10.99864 1.54700 6.89479 -0.012507 0.013601 -0.027499 9.62459 3.94687 6.87687 -0.052251 -0.003189 0.017294 9.61627 8.75703 6.88225 -0.010528 -0.016087 -0.030567 8.24506 6.36981 6.82846 -0.045264 -0.071644 0.106717 6.84598 8.75687 6.88780 0.002814 -0.016592 -0.034326 11.00173 6.35427 6.88052 -0.006417 -0.009507 -0.037079 8.35205 3.59861 9.52810 0.501487 -0.351994 3.284605 8.16496 5.36914 8.73647 0.675096 0.369436 0.898659 5.54683 4.85044 9.58802 -0.589422 0.621803 -0.285668 4.72225 6.19633 9.56692 -0.019741 -0.436715 -0.058452 7.72526 5.15633 9.63943 -1.020749 0.459634 -0.689226 4.71737 5.27756 9.21001 0.618527 0.122812 0.414073 8.67140 3.32450 10.67184 -2.084275 0.379735 -0.990475 6.30811 4.58583 11.40915 -1.417554 -1.127192 0.700606 7.73006 4.47214 11.47358 3.424101 0.057590 -3.025278 ----------------------------------------------------------------------------------- total drift: -0.000186 -0.000206 0.011365 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.6532630568 eV energy without entropy= -452.6519237295 energy(sigma->0) = -452.65281661 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.203 7.792 9 0.376 0.215 7.202 7.792 10 0.374 0.213 7.204 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.835 18 0.366 0.273 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.273 7.197 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.195 7.836 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.197 7.834 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.197 7.835 40 0.365 0.273 7.197 7.835 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.836 43 0.366 0.274 7.197 7.837 44 0.366 0.273 7.198 7.837 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.831 48 0.365 0.273 7.198 7.836 49 0.372 0.214 7.215 7.801 50 0.375 0.213 7.204 7.792 51 0.367 0.212 7.210 7.789 52 0.375 0.215 7.202 7.792 53 0.362 0.215 7.205 7.782 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.799 56 0.376 0.215 7.201 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.201 7.790 60 0.375 0.216 7.207 7.799 61 0.376 0.215 7.201 7.792 62 0.381 0.226 7.211 7.818 63 0.374 0.213 7.205 7.791 64 0.375 0.215 7.203 7.792 65 0.868 0.417 0.206 1.491 66 1.112 0.658 0.311 2.080 67 1.121 0.615 0.329 2.065 68 1.163 0.610 0.341 2.115 69 0.152 0.626 0.000 0.778 70 0.148 0.636 0.000 0.784 71 0.154 0.614 0.000 0.769 72 0.155 0.627 0.000 0.782 73 0.534 0.664 0.086 1.284 -------------------------------------------------- tot 29.09 21.07 462.11 512.28 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): 5383.115 User time (sec): 4355.292 System time (sec): 1027.823 Elapsed time (sec): 5394.744 Maximum memory used (kb): 214300. Average memory used (kb): N/A Minor page faults: 123698 Major page faults: 7 Voluntary context switches: 3263