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 17:56:25 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 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 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 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 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 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 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 10 2.77 15 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 16 2.77 10 2.77 3 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 29 2.80 31 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 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 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 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 24 2.77 28 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 30 2.77 39 2.77 38 2.77 17 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 2.77 27 2.77 31 2.77 23 2.77 24 2.77 39 2.77 21 2.77 20 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 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 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 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 2.77 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- 43 2.76 34 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 17 2.77 27 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 31 2.77 24 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- 42 2.76 33 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 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 0.158- 22 2.76 31 2.76 49 2.77 39 2.77 37 2.77 43 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 40 2.78 43 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 44 2.76 51 2.76 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 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 2.78 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 39 2.77 48 2.77 31 2.77 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 41 2.77 45 2.77 19 2.77 40 2.77 37 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77 38 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 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 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 35 2.76 29 2.76 42 2.77 48 2.77 36 2.77 18 2.78 41 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 38 2.77 47 2.77 43 2.78 41 2.79 61 2.82 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 24 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 48 2.77 45 2.77 40 2.77 46 2.77 34 2.77 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 42 2.77 44 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 0.412 0.410 0.235- 66 2.73 52 2.76 33 2.77 50 2.77 42 2.78 60 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 2.77 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 55 2.78 33 2.79 53 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 54 2.76 49 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 0.662 0.236- 47 2.77 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.77 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 40 2.78 58 2.78 51 2.78 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 2.77 58 2.78 46 2.80 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 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 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 44 2.79 62 2.79 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 39 2.80 38 2.80 45 2.82 62 0.412 0.664 0.235- 66 2.17 61 2.75 64 2.76 63 2.76 45 2.77 41 2.77 43 2.79 53 2.79 60 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.78 54 2.78 46 2.80 47 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 0.548 0.395 0.325- 69 1.24 71 1.50 66 1.76 66 0.453 0.562 0.301- 69 0.92 65 1.76 62 2.17 49 2.73 67 0.247 0.505 0.329- 70 0.97 68 1.55 68 0.104 0.642 0.328- 70 0.96 67 1.55 69 0.443 0.513 0.325- 66 0.92 65 1.24 70 0.152 0.546 0.318- 68 0.96 67 0.97 71 0.604 0.354 0.374- 65 1.50 72 0.330 0.485 0.394- 73 0.473 0.449 0.400- 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660798680 0.663066270 0.000686300 0.411030190 0.913061290 0.000527440 0.410992950 0.663137980 0.000690620 0.160798390 0.913123240 0.000896370 0.910783960 0.412936750 0.000728810 0.911153160 0.162734730 0.001041720 0.661064550 0.412924300 0.000789430 0.161047070 0.163020360 0.000739150 0.910834250 0.913044760 0.001042690 0.910563150 0.663199160 0.000570700 0.660791640 0.912977910 0.000758460 0.160801280 0.663116300 0.000559240 0.661051530 0.162704010 0.000910820 0.411170820 0.412803000 0.000694490 0.411055830 0.162821160 0.000903660 0.160974240 0.412839000 0.000606400 0.744402300 0.745878630 0.079776510 0.744772220 0.495550490 0.079770510 0.494514670 0.746182350 0.079650620 0.994441430 0.495804700 0.079433440 0.494638090 0.995766450 0.079958700 0.244864130 0.246022740 0.079911800 0.244653110 0.996324430 0.079661940 0.995095350 0.245584920 0.079925690 0.494697160 0.495763660 0.079553420 0.244334250 0.745891720 0.079584530 0.244598880 0.495622910 0.079396820 0.994542160 0.745669970 0.079711500 0.744971620 0.245343480 0.079888200 0.744402750 0.995767780 0.080070810 0.494627520 0.245723690 0.079929950 0.994874640 0.995279620 0.080317740 0.328469790 0.328469140 0.157525070 0.077826620 0.578369160 0.156727220 0.077985820 0.328378990 0.157479740 0.827963740 0.578156230 0.157286020 0.578095530 0.078761090 0.157893900 0.577993400 0.828771560 0.157694780 0.327881460 0.079102370 0.157746500 0.827740050 0.829319480 0.157527010 0.578781990 0.578439770 0.157116230 0.579301850 0.328167630 0.157273970 0.328183530 0.578796230 0.156714680 0.829071830 0.327552350 0.157577920 0.327178590 0.830469930 0.156983900 0.078000770 0.078749910 0.157890170 0.078249180 0.828393580 0.157909160 0.828449290 0.078397100 0.158005240 0.412414650 0.410340870 0.235390150 0.411652830 0.160700370 0.237048660 0.159972720 0.410731170 0.235626770 0.661907260 0.161144290 0.237064130 0.161314700 0.661713730 0.235532360 0.910980890 0.911813950 0.237228910 0.909475610 0.662429150 0.235509540 0.661184530 0.911858110 0.237063260 0.161223270 0.161051040 0.237050590 0.910918690 0.411429590 0.236769120 0.911536370 0.161287320 0.237284080 0.662911250 0.411196770 0.236366740 0.411342630 0.912301690 0.236876850 0.411862340 0.664133700 0.234688320 0.161459980 0.912261760 0.237014860 0.661484710 0.661979260 0.236802780 0.548047090 0.395056330 0.325415770 0.452753020 0.562367970 0.301081800 0.247145570 0.505459180 0.328957220 0.104009530 0.641734150 0.328203140 0.443312410 0.513058290 0.324938040 0.151702560 0.545816210 0.318420980 0.603543650 0.354411720 0.373574220 0.330226490 0.484651550 0.394096750 0.473266010 0.449409010 0.399736380 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 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) 0.66079868 0.66306627 0.00068630 0.41103019 0.91306129 0.00052744 0.41099295 0.66313798 0.00069062 0.16079839 0.91312324 0.00089637 0.91078396 0.41293675 0.00072881 0.91115316 0.16273473 0.00104172 0.66106455 0.41292430 0.00078943 0.16104707 0.16302036 0.00073915 0.91083425 0.91304476 0.00104269 0.91056315 0.66319916 0.00057070 0.66079164 0.91297791 0.00075846 0.16080128 0.66311630 0.00055924 0.66105153 0.16270401 0.00091082 0.41117082 0.41280300 0.00069449 0.41105583 0.16282116 0.00090366 0.16097424 0.41283900 0.00060640 0.74440230 0.74587863 0.07977651 0.74477222 0.49555049 0.07977051 0.49451467 0.74618235 0.07965062 0.99444143 0.49580470 0.07943344 0.49463809 0.99576645 0.07995870 0.24486413 0.24602274 0.07991180 0.24465311 0.99632443 0.07966194 0.99509535 0.24558492 0.07992569 0.49469716 0.49576366 0.07955342 0.24433425 0.74589172 0.07958453 0.24459888 0.49562291 0.07939682 0.99454216 0.74566997 0.07971150 0.74497162 0.24534348 0.07988820 0.74440275 0.99576778 0.08007081 0.49462752 0.24572369 0.07992995 0.99487464 0.99527962 0.08031774 0.32846979 0.32846914 0.15752507 0.07782662 0.57836916 0.15672722 0.07798582 0.32837899 0.15747974 0.82796374 0.57815623 0.15728602 0.57809553 0.07876109 0.15789390 0.57799340 0.82877156 0.15769478 0.32788146 0.07910237 0.15774650 0.82774005 0.82931948 0.15752701 0.57878199 0.57843977 0.15711623 0.57930185 0.32816763 0.15727397 0.32818353 0.57879623 0.15671468 0.82907183 0.32755235 0.15757792 0.32717859 0.83046993 0.15698390 0.07800077 0.07874991 0.15789017 0.07824918 0.82839358 0.15790916 0.82844929 0.07839710 0.15800524 0.41241465 0.41034087 0.23539015 0.41165283 0.16070037 0.23704866 0.15997272 0.41073117 0.23562677 0.66190726 0.16114429 0.23706413 0.16131470 0.66171373 0.23553236 0.91098089 0.91181395 0.23722891 0.90947561 0.66242915 0.23550954 0.66118453 0.91185811 0.23706326 0.16122327 0.16105104 0.23705059 0.91091869 0.41142959 0.23676912 0.91153637 0.16128732 0.23728408 0.66291125 0.41119677 0.23636674 0.41134263 0.91230169 0.23687685 0.41186234 0.66413370 0.23468832 0.16145998 0.91226176 0.23701486 0.66148471 0.66197926 0.23680278 0.54804709 0.39505633 0.32541577 0.45275302 0.56236797 0.30108180 0.24714557 0.50545918 0.32895722 0.10400953 0.64173415 0.32820314 0.44331241 0.51305829 0.32493804 0.15170256 0.54581621 0.31842098 0.60354365 0.35441172 0.37357422 0.33022649 0.48465155 0.39409675 0.47326601 0.44940901 0.39973638 position of ions in cartesian coordinates (Angst): 11.00188238 6.36645491 0.01993867 9.61855904 8.76679119 0.01532340 8.23270900 6.36714344 0.02006418 6.84460777 8.76738601 0.02604171 12.38686366 3.96482723 0.02117369 11.00397476 1.56250343 0.03026448 9.61818076 3.96470769 0.02293485 2.68920768 1.56524592 0.02147409 15.15974454 8.76663248 0.03029266 13.77173250 6.36773086 0.01658021 12.38717680 8.76599062 0.02203509 5.45873905 6.36693528 0.01624727 8.23095295 1.56220847 0.02646152 6.84696180 3.96354302 0.02017661 5.45992529 1.56333329 0.02625350 4.07325715 3.96388868 0.01761738 12.38785338 7.16158080 2.31770004 11.00427333 4.75804606 2.31752572 9.61905812 7.16449698 2.31404263 13.77373984 4.76048686 2.30773303 11.00398324 9.56088780 2.32299310 4.07859843 2.36219629 2.32163054 8.23551815 9.56624526 2.31437150 12.39390916 2.35799254 2.32203408 8.23289809 4.76009282 2.31121873 6.84372198 7.16170649 2.31212255 5.45930348 4.75874140 2.30666913 15.15997205 7.15957734 2.31581134 9.61947422 2.35567435 2.32094490 13.77310617 9.56090057 2.32625016 6.84604214 2.35932495 2.32215784 16.54735662 9.55621348 2.33342407 5.46256336 3.15380840 4.57648323 4.06901591 5.55323253 4.55330377 2.68497315 3.15294282 4.57516629 12.38453003 5.55118808 4.56953825 6.84589485 0.75622747 4.58719864 11.00240746 7.95748028 4.58141372 4.07368860 0.75950428 4.58291631 13.77436071 7.96274116 4.57653960 9.62344892 5.55391050 4.56460545 8.24184167 3.15091344 4.56918817 6.84706513 5.55733306 4.55293945 11.00760544 3.14500580 4.57801865 8.23106382 7.97378725 4.56076094 1.30133278 0.75612013 4.58709027 5.45969845 7.95385110 4.58764197 9.61952394 0.75273261 4.59043333 6.84710332 3.93990279 6.83865162 5.45478768 1.54297045 6.88683533 4.05046875 3.94365027 6.84552600 8.23179412 1.54723276 6.88728478 5.45665621 6.35346845 6.84278316 15.15454739 8.75481481 6.89207203 13.75540655 6.36033758 6.84212019 12.38532518 8.75523882 6.88725950 2.68024436 1.54633742 6.88689141 12.38000253 3.95035618 6.87871402 11.00019973 1.54860607 6.89367485 9.62907846 3.94812075 6.86702391 9.61781223 8.75949787 6.88184384 8.24786757 6.37670388 6.81826176 6.84716718 8.75911448 6.88585336 11.00346254 6.35601795 6.87969193 8.26611741 3.79314772 9.45411302 8.13708526 5.39959652 8.74715250 5.54206524 4.85318471 9.55700069 4.71056379 6.16163379 9.53509284 7.75907246 4.92614784 9.44023381 4.70761537 5.24067420 9.25089750 8.65609084 3.40289702 10.85323215 6.34782897 4.65339949 11.44946115 7.73832845 4.31501696 11.61330600 -------------------------------------------------------------------------------------------------------- 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 4615 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4225052E+04 (-0.2538601E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14403.408235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004052 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635557 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403833.79754418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68909647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00124688 eigenvalues EBANDS = 2471.35595284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.05150172 eV energy without entropy = 4225.05025484 energy(sigma->0) = 4225.05108609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327915E+04 (-0.3926811E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14403.408235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004052 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635557 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403833.79754418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68909647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00058217 eigenvalues EBANDS = -1856.55758274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.86386291 eV energy without entropy = -102.86328074 energy(sigma->0) = -102.86366886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3229900E+03 (-0.3016813E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14403.408235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004052 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635557 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403833.79754418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68909647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00919614 eigenvalues EBANDS = -2179.55739374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.85389559 eV energy without entropy = -425.86309173 energy(sigma->0) = -425.85696097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.8506108E+01 (-0.8402458E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14403.408235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004052 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635557 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403833.79754418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68909647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01056638 eigenvalues EBANDS = -2188.06487232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.36000394 eV energy without entropy = -434.37057032 energy(sigma->0) = -434.36352606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.2926635E+00 (-0.2919523E+00) number of electron 674.0000009 magnetization 69.8662664 augmentation part 188.2963718 magnetization 53.6674658 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14403.408235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99183E+01 rms(broyden)= 0.99179E+01 rms(prec ) = 0.99958E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635557 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403833.79754418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68909647 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01058026 eigenvalues EBANDS = -2188.35754974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.65266748 eV energy without entropy = -434.66324774 energy(sigma->0) = -434.65619423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9708 total energy-change (2. order) : 0.4609834E+02 (-0.1116465E+02) number of electron 674.0000009 magnetization 67.4188450 augmentation part 199.7029526 magnetization 50.3372744 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.888344 electrons x Angstroem Tr[quadrupol] -14390.382391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023087 eV added-field ion interaction 10.146783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74511E+01 rms(broyden)= 0.74503E+01 rms(prec ) = 0.80855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8452 0.8452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.77599961 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -402993.70643633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26034193 PAW double counting = 52034.45292114 -50326.39972299 entropy T*S EENTRO = -0.00055830 eigenvalues EBANDS = -2907.23134583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.55433033 eV energy without entropy = -388.55377203 energy(sigma->0) = -388.55414423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.4430062E+03 (-0.4570375E+02) number of electron 674.0000008 magnetization 66.0186341 augmentation part 181.4882644 magnetization 46.2947118 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.864590 electrons x Angstroem Tr[quadrupol] -14411.342727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.378582 eV added-field ion interaction -78.408295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15249E+02 rms(broyden)= 0.15248E+02 rms(prec ) = 0.20634E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5586 0.9858 0.1315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.86542662 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403804.60000608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.51110337 PAW double counting = 55545.84546571 -53866.78918425 entropy T*S EENTRO = 0.00905700 eigenvalues EBANDS = -2411.69681410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -831.56048129 eV energy without entropy = -831.56953829 energy(sigma->0) = -831.56350029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9897 total energy-change (2. order) : 0.3404140E+03 (-0.1020074E+02) number of electron 674.0000009 magnetization 62.9166837 augmentation part 194.7225426 magnetization 51.9513405 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.075184 electrons x Angstroem Tr[quadrupol] -14408.512201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033820 eV added-field ion interaction 25.112691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89692E+01 rms(broyden)= 0.89689E+01 rms(prec ) = 0.10096E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6050 1.3402 0.3171 0.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.73117522 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403656.80403672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.82894277 PAW double counting = 57369.54158649 -55713.57731617 entropy T*S EENTRO = 0.01132580 eigenvalues EBANDS = -2300.17259785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.14645002 eV energy without entropy = -491.15777582 energy(sigma->0) = -491.15022529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10220 total energy-change (2. order) : 0.6248067E+02 (-0.7166051E+01) number of electron 674.0000009 magnetization 59.8707073 augmentation part 199.6548798 magnetization 49.9762387 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.981402 electrons x Angstroem Tr[quadrupol] -14386.216963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028177 eV added-field ion interaction -28.778517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63307E+01 rms(broyden)= 0.63305E+01 rms(prec ) = 0.87736E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7177 1.7429 0.6711 0.3379 0.1190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.84560979 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -402941.99567606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.80461667 PAW double counting = 60345.47074906 -58722.31085049 entropy T*S EENTRO = -0.00631822 eigenvalues EBANDS = -2871.76837929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.66577810 eV energy without entropy = -428.65945988 energy(sigma->0) = -428.66367203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.6260705E+02 (-0.3521533E+01) number of electron 674.0000009 magnetization 57.5674049 augmentation part 200.0467245 magnetization 42.9087749 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.442210 electrons x Angstroem Tr[quadrupol] -14412.737068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.060850 eV added-field ion interaction -50.897236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24105E+01 rms(broyden)= 0.24103E+01 rms(prec ) = 0.28999E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7338 1.8992 0.6635 0.6635 0.3225 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.69421763 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403584.57756454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.27110926 PAW double counting = 61127.14268234 -59500.30341354 entropy T*S EENTRO = -0.02780514 eigenvalues EBANDS = -2153.55242767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.05873122 eV energy without entropy = -366.03092608 energy(sigma->0) = -366.04946284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) :-0.4430186E+01 (-0.1378771E+01) number of electron 674.0000009 magnetization 56.2016878 augmentation part 201.3857219 magnetization 40.3754010 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.030262 electrons x Angstroem Tr[quadrupol] -14409.670123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.158281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28022E+01 rms(broyden)= 0.28016E+01 rms(prec ) = 0.33256E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7119 2.1446 0.6312 0.5380 0.5380 0.2985 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49399569 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403454.78182522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03780144 PAW double counting = 61791.08605281 -60170.40347424 entropy T*S EENTRO = 0.01007838 eigenvalues EBANDS = -2329.22601696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.48891767 eV energy without entropy = -370.49899606 energy(sigma->0) = -370.49227713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10099 total energy-change (2. order) : 0.7303331E+00 (-0.3783016E+00) number of electron 674.0000010 magnetization 55.0850625 augmentation part 201.2792805 magnetization 37.7851923 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.431950 electrons x Angstroem Tr[quadrupol] -14408.670045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005458 eV added-field ion interaction 17.821551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20214E+01 rms(broyden)= 0.20213E+01 rms(prec ) = 0.25500E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6584 2.1607 0.5626 0.5626 0.6156 0.1207 0.2933 0.2933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.46839576 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403432.59934510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69914713 PAW double counting = 62218.17220490 -60601.20813252 entropy T*S EENTRO = 0.00449983 eigenvalues EBANDS = -2365.58982501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.75858458 eV energy without entropy = -369.76308441 energy(sigma->0) = -369.76008452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) :-0.1802163E+01 (-0.2151019E+00) number of electron 674.0000009 magnetization 53.7980030 augmentation part 201.0713773 magnetization 38.2151794 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.376509 electrons x Angstroem Tr[quadrupol] -14405.188752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004147 eV added-field ion interaction 14.410771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14192E+01 rms(broyden)= 0.14191E+01 rms(prec ) = 0.15129E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6652 2.0617 0.6994 0.6994 0.5817 0.5817 0.1207 0.2882 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.05892783 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403384.43482237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.76016617 PAW double counting = 62332.23260635 -60716.07042553 entropy T*S EENTRO = -0.00708261 eigenvalues EBANDS = -2408.39458806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.56074777 eV energy without entropy = -371.55366516 energy(sigma->0) = -371.55838690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.4394801E+01 (-0.1666778E+00) number of electron 674.0000009 magnetization 52.7611713 augmentation part 200.8722982 magnetization 36.4615716 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.250506 electrons x Angstroem Tr[quadrupol] -14403.049159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001836 eV added-field ion interaction 8.093211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12658E+01 rms(broyden)= 0.12657E+01 rms(prec ) = 0.13855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6429 1.9892 0.8495 0.8495 0.5547 0.5547 0.1207 0.3150 0.3150 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.74367923 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403359.10171512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.34941631 PAW double counting = 62149.80432744 -60530.77496218 entropy T*S EENTRO = -0.00014639 eigenvalues EBANDS = -2431.27061879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.95554906 eV energy without entropy = -375.95540267 energy(sigma->0) = -375.95550026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) :-0.2852726E+01 (-0.1043813E+00) number of electron 674.0000009 magnetization 49.7289585 augmentation part 200.6935286 magnetization 33.9141577 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.177267 electrons x Angstroem Tr[quadrupol] -14403.764802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000919 eV added-field ion interaction 11.016040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10204E+01 rms(broyden)= 0.10204E+01 rms(prec ) = 0.11122E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7083 1.9302 1.2589 1.2589 0.5497 0.5497 0.5767 0.1207 0.3144 0.3144 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.66742443 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403376.12034345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.24309078 PAW double counting = 62011.11928591 -60389.68597590 entropy T*S EENTRO = -0.00001508 eigenvalues EBANDS = -2420.32621268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.80827555 eV energy without entropy = -378.80826048 energy(sigma->0) = -378.80827053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11609 total energy-change (2. order) :-0.8109810E+01 (-0.2528709E+00) number of electron 674.0000009 magnetization 47.3818562 augmentation part 200.4177519 magnetization 32.2857935 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.240583 electrons x Angstroem Tr[quadrupol] -14403.907540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001693 eV added-field ion interaction 17.104177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11125E+01 rms(broyden)= 0.11125E+01 rms(prec ) = 0.12177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 1.9535 1.3709 1.3709 0.6967 0.5703 0.5703 0.1207 0.3571 0.2966 0.2966 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.75478715 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403390.60624378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.69625290 PAW double counting = 62049.22972985 -60427.15784423 entropy T*S EENTRO = -0.00114539 eigenvalues EBANDS = -2415.12809231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.91808536 eV energy without entropy = -386.91693997 energy(sigma->0) = -386.91770356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10772 total energy-change (2. order) :-0.2581103E+01 (-0.1131876E+00) number of electron 674.0000009 magnetization 45.7336320 augmentation part 200.3253100 magnetization 30.9719691 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.269882 electrons x Angstroem Tr[quadrupol] -14403.523922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002131 eV added-field ion interaction 18.381956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83157E+00 rms(broyden)= 0.83154E+00 rms(prec ) = 0.94220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 1.8760 1.8760 0.9551 0.9551 0.5977 0.5977 0.5320 0.1207 0.2981 0.2981 0.2859 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.03212903 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403392.97129129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.92258152 PAW double counting = 62107.70941744 -60486.04344528 entropy T*S EENTRO = -0.00077322 eigenvalues EBANDS = -2414.44227664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.49918799 eV energy without entropy = -389.49841477 energy(sigma->0) = -389.49893025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) :-0.2512599E+01 (-0.4574866E-01) number of electron 674.0000009 magnetization 43.9831468 augmentation part 200.2971654 magnetization 29.7068044 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.233028 electrons x Angstroem Tr[quadrupol] -14403.497592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001589 eV added-field ion interaction 15.871749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80913E+00 rms(broyden)= 0.80913E+00 rms(prec ) = 0.93912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7266 2.0316 2.0316 0.9564 0.9564 0.6022 0.6022 0.5850 0.1207 0.4250 0.3747 0.3114 0.2422 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.52246377 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403397.16305942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.20140112 PAW double counting = 62068.37982060 -60446.51806078 entropy T*S EENTRO = -0.00779015 eigenvalues EBANDS = -2408.72103254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.01178697 eV energy without entropy = -392.00399682 energy(sigma->0) = -392.00919026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10926 total energy-change (2. order) :-0.2220888E+01 (-0.4923821E-01) number of electron 674.0000009 magnetization 40.4159676 augmentation part 200.2726642 magnetization 26.8525778 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.206856 electrons x Angstroem Tr[quadrupol] -14403.684309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001252 eV added-field ion interaction 12.854834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74819E+00 rms(broyden)= 0.74818E+00 rms(prec ) = 0.86121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7931 2.3471 2.3471 1.2210 1.2210 0.5750 0.5750 0.7146 0.6105 0.1207 0.3196 0.3196 0.2830 0.2452 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.50588541 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403406.63264385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.72257126 PAW double counting = 62007.94651002 -60385.69946228 entropy T*S EENTRO = -0.01255834 eigenvalues EBANDS = -2397.35744784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.23267518 eV energy without entropy = -394.22011684 energy(sigma->0) = -394.22848907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12095 total energy-change (2. order) :-0.3682237E+01 (-0.1231271E+00) number of electron 674.0000009 magnetization 37.8565528 augmentation part 200.2571463 magnetization 25.6805861 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.170454 electrons x Angstroem Tr[quadrupol] -14404.640017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000850 eV added-field ion interaction 10.084074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65501E+00 rms(broyden)= 0.65500E+00 rms(prec ) = 0.71551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8034 2.8875 2.2772 1.3119 1.3119 0.5753 0.5753 0.6960 0.6411 0.1207 0.3538 0.3065 0.2845 0.2845 0.2048 0.2196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.73552750 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403429.28006748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.19159071 PAW double counting = 61913.51373727 -60290.75677969 entropy T*S EENTRO = -0.01662960 eigenvalues EBANDS = -2373.59676168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.91491254 eV energy without entropy = -397.89828294 energy(sigma->0) = -397.90936934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11472 total energy-change (2. order) :-0.2580634E+01 (-0.5539472E-01) number of electron 674.0000009 magnetization 34.0359892 augmentation part 200.2275693 magnetization 22.7988873 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.142089 electrons x Angstroem Tr[quadrupol] -14405.270510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000591 eV added-field ion interaction 7.134201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52637E+00 rms(broyden)= 0.52636E+00 rms(prec ) = 0.55174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8456 3.4653 2.3293 1.4541 1.4541 0.5799 0.5799 0.7047 0.7047 0.5339 0.1207 0.3227 0.3227 0.3131 0.2432 0.2063 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.78591391 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403444.29069339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.23128912 PAW double counting = 61851.19885605 -60228.05786796 entropy T*S EENTRO = -0.01721660 eigenvalues EBANDS = -2356.64029853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.49554697 eV energy without entropy = -400.47833037 energy(sigma->0) = -400.48980810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12164 total energy-change (2. order) :-0.3693630E+01 (-0.8639165E-01) number of electron 674.0000009 magnetization 28.7803832 augmentation part 200.1513444 magnetization 18.8755033 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.054094 electrons x Angstroem Tr[quadrupol] -14406.318579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction 2.554600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47905E+00 rms(broyden)= 0.47904E+00 rms(prec ) = 0.50291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9086 4.4260 2.3205 1.5870 1.5870 0.7819 0.7819 0.5815 0.5815 0.5443 0.5443 0.1207 0.3137 0.3137 0.3115 0.2486 0.2035 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.20681779 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403464.51911057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.31531903 PAW double counting = 61777.48359166 -60153.86311801 entropy T*S EENTRO = -0.01379259 eigenvalues EBANDS = -2333.09335457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.18917682 eV energy without entropy = -404.17538423 energy(sigma->0) = -404.18457929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12914 total energy-change (2. order) :-0.3774384E+01 (-0.1291540E+00) number of electron 674.0000009 magnetization 23.2785918 augmentation part 200.0318110 magnetization 15.3417231 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.115849 electrons x Angstroem Tr[quadrupol] -14407.939697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction -5.471045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50007E+00 rms(broyden)= 0.50006E+00 rms(prec ) = 0.54146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9383 5.2376 2.3132 1.6445 1.6445 0.8553 0.8553 0.5796 0.5796 0.5961 0.5961 0.1207 0.3267 0.3061 0.3061 0.2847 0.2431 0.2050 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.18086597 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403490.85721318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.33331354 PAW double counting = 61699.64835608 -60075.64346163 entropy T*S EENTRO = -0.02205269 eigenvalues EBANDS = -2299.89783931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.96356078 eV energy without entropy = -407.94150808 energy(sigma->0) = -407.95620988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12829 total energy-change (2. order) :-0.2358926E+01 (-0.1106222E+00) number of electron 674.0000009 magnetization 21.7480927 augmentation part 199.9765174 magnetization 16.2788649 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.316912 electrons x Angstroem Tr[quadrupol] -14410.056407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002938 eV added-field ion interaction -12.129724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53512E+00 rms(broyden)= 0.53510E+00 rms(prec ) = 0.57050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8979 5.3058 2.3208 1.6496 1.6496 0.8563 0.8563 0.5793 0.5793 0.5980 0.5980 0.1207 0.3298 0.3031 0.3031 0.2902 0.2422 0.2053 0.1960 0.0771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.51964148 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403519.64584129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50102444 PAW double counting = 61626.75933419 -60002.56244741 entropy T*S EENTRO = -0.02969991 eigenvalues EBANDS = -2265.15896909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32248714 eV energy without entropy = -410.29278723 energy(sigma->0) = -410.31258717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10634 total energy-change (2. order) :-0.5087749E+00 (-0.9206711E-02) number of electron 674.0000009 magnetization 22.6298717 augmentation part 199.9502672 magnetization 17.9108711 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.374092 electrons x Angstroem Tr[quadrupol] -14410.800497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004094 eV added-field ion interaction -13.202123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50086E+00 rms(broyden)= 0.50086E+00 rms(prec ) = 0.52228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8759 5.1925 2.2917 1.6344 1.6344 0.8738 0.8738 0.4515 0.5795 0.5795 0.6028 0.6028 0.1207 0.3330 0.3112 0.3112 0.2982 0.2448 0.2054 0.1972 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.44608689 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403529.04768497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07099106 PAW double counting = 61602.04073186 -59977.76812261 entropy T*S EENTRO = -0.02827290 eigenvalues EBANDS = -2254.83946177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83126201 eV energy without entropy = -410.80298911 energy(sigma->0) = -410.82183771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) : 0.4310917E-01 (-0.2310178E-02) number of electron 674.0000009 magnetization 24.5047755 augmentation part 199.9672947 magnetization 19.2794815 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.343966 electrons x Angstroem Tr[quadrupol] -14410.475020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003461 eV added-field ion interaction -11.112699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49785E+00 rms(broyden)= 0.49785E+00 rms(prec ) = 0.52432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8963 5.1750 2.2653 1.3610 1.6212 1.6212 0.9071 0.9071 0.5788 0.5788 0.6157 0.6157 0.1207 0.4073 0.3211 0.3211 0.3088 0.2684 0.2488 0.2043 0.1962 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.53614328 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403523.81196788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08030919 PAW double counting = 61617.62688331 -59993.41339244 entropy T*S EENTRO = -0.03010886 eigenvalues EBANDS = -2262.07048988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78815284 eV energy without entropy = -410.75804398 energy(sigma->0) = -410.77811655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11018 total energy-change (2. order) : 0.3312737E+00 (-0.6765503E-02) number of electron 674.0000009 magnetization 29.1000485 augmentation part 199.9959970 magnetization 22.6701431 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.285838 electrons x Angstroem Tr[quadrupol] -14409.920485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002390 eV added-field ion interaction -8.381874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44303E+00 rms(broyden)= 0.44302E+00 rms(prec ) = 0.45746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0353 5.6830 3.7863 2.2455 1.6516 1.6516 1.0660 1.0660 0.5791 0.5791 0.7045 0.7045 0.5493 0.1207 0.3648 0.3214 0.3214 0.3052 0.2595 0.2449 0.2045 0.1960 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.26803957 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403516.75610148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41859259 PAW double counting = 61641.84930928 -60017.65930423 entropy T*S EENTRO = -0.02931680 eigenvalues EBANDS = -2271.84256851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45687916 eV energy without entropy = -410.42756235 energy(sigma->0) = -410.44710689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13576 total energy-change (2. order) :-0.6918921E-01 (-0.2538050E-01) number of electron 674.0000009 magnetization 32.9123619 augmentation part 199.9940753 magnetization 24.0230589 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.186113 electrons x Angstroem Tr[quadrupol] -14409.235645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001013 eV added-field ion interaction -3.791685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50754E+00 rms(broyden)= 0.50753E+00 rms(prec ) = 0.52566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1040 5.8272 5.7359 2.2910 1.6318 1.6318 1.1379 1.1379 0.5793 0.5793 0.6902 0.6902 0.5082 0.5082 0.1207 0.3236 0.3236 0.3047 0.3047 0.2468 0.2468 0.2045 0.1960 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85960485 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403509.96894049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.84278617 PAW double counting = 61665.10216710 -60040.76240403 entropy T*S EENTRO = -0.01106146 eigenvalues EBANDS = -2283.88269095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52606836 eV energy without entropy = -410.51500691 energy(sigma->0) = -410.52238121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11824 total energy-change (2. order) : 0.3916797E+00 (-0.1016121E-01) number of electron 674.0000009 magnetization 22.5374820 augmentation part 199.9968803 magnetization 12.5829629 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.126944 electrons x Angstroem Tr[quadrupol] -14408.237772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction -3.722504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64066E+00 rms(broyden)= 0.64066E+00 rms(prec ) = 0.65960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0207 7.1797 2.2248 1.6888 1.6888 1.7313 1.7313 1.0903 1.0903 0.5792 0.5792 0.7188 0.7188 0.5708 0.4498 0.1207 0.3235 0.3235 0.3096 0.3096 0.2504 0.2458 0.2045 0.1960 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.92932801 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403498.36070504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.59110311 PAW double counting = 61684.89377978 -60060.56381036 entropy T*S EENTRO = -0.00701116 eigenvalues EBANDS = -2295.91154343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.13438866 eV energy without entropy = -410.12737749 energy(sigma->0) = -410.13205160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14266 total energy-change (2. order) :-0.1185167E+01 (-0.5080078E-01) number of electron 674.0000009 magnetization 14.0897000 augmentation part 199.9529665 magnetization 8.0024328 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.358098 electrons x Angstroem Tr[quadrupol] -14411.380672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003752 eV added-field ion interaction -11.569249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57394E+00 rms(broyden)= 0.57392E+00 rms(prec ) = 0.59697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2065 10.8916 2.3464 2.3464 2.2252 1.8306 1.8306 1.0862 1.0862 0.5792 0.5792 0.7197 0.7197 0.5706 0.5706 0.1207 0.3358 0.3358 0.3114 0.3114 0.2970 0.2511 0.2445 0.2045 0.1960 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.07930300 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403537.48678321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91612314 PAW double counting = 61606.89209533 -59982.45223372 entropy T*S EENTRO = -0.03050192 eigenvalues EBANDS = -2248.53202862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31955558 eV energy without entropy = -411.28905365 energy(sigma->0) = -411.30938827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14209 total energy-change (2. order) :-0.6270643E+00 (-0.3467737E-01) number of electron 674.0000009 magnetization 8.2494669 augmentation part 199.8911416 magnetization 5.9986197 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.534518 electrons x Angstroem Tr[quadrupol] -14412.810453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008359 eV added-field ion interaction -34.811777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64934E+00 rms(broyden)= 0.64931E+00 rms(prec ) = 0.66926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 13.4236 2.4955 2.4955 2.2059 1.8494 1.8494 1.0755 1.0755 0.5792 0.5792 0.7179 0.7179 0.5859 0.5859 0.1207 0.3423 0.3423 0.3095 0.3095 0.3088 0.2520 0.2447 0.1724 0.2045 0.1959 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.83216848 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403562.23199851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18628633 PAW double counting = 61538.66976562 -59914.24705354 entropy T*S EENTRO = -0.00163760 eigenvalues EBANDS = -2200.44862112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.94661989 eV energy without entropy = -411.94498230 energy(sigma->0) = -411.94607403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12478 total energy-change (2. order) :-0.1077020E+01 (-0.1673969E-01) number of electron 674.0000009 magnetization 5.1497056 augmentation part 199.8946407 magnetization 4.0152348 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.645791 electrons x Angstroem Tr[quadrupol] -14414.562419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012201 eV added-field ion interaction -28.571084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43123E+00 rms(broyden)= 0.43122E+00 rms(prec ) = 0.44035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 14.5336 2.5091 2.5091 2.1964 1.8553 1.8553 1.0619 1.0619 0.5792 0.5792 0.7067 0.7067 0.5928 0.5928 0.1207 0.3438 0.3438 0.3139 0.3082 0.3082 0.2530 0.2444 0.2045 0.1961 0.1722 0.2059 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.06901906 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403571.90727499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06442635 PAW double counting = 61504.20058186 -59879.91113198 entropy T*S EENTRO = 0.01817808 eigenvalues EBANDS = -2196.85190920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.02364038 eV energy without entropy = -413.04181846 energy(sigma->0) = -413.02969974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10973 total energy-change (2. order) :-0.2709401E+00 (-0.4697207E-02) number of electron 674.0000009 magnetization 6.1073101 augmentation part 199.9212354 magnetization 5.2963886 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.671028 electrons x Angstroem Tr[quadrupol] -14414.355589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013173 eV added-field ion interaction -43.702262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31957E+00 rms(broyden)= 0.31957E+00 rms(prec ) = 0.32865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2446 14.0614 2.5013 2.5013 2.1613 1.8821 1.8821 1.0600 1.0600 0.5794 0.5794 0.6999 0.6999 0.6057 0.6057 0.5024 0.5024 0.1207 0.3419 0.3284 0.3168 0.3168 0.2993 0.2509 0.2448 0.2045 0.1960 0.1725 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.93686815 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403572.35509711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75697373 PAW double counting = 61494.53099786 -59870.41987671 entropy T*S EENTRO = 0.00697833 eigenvalues EBANDS = -2181.04589519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.29458050 eV energy without entropy = -413.30155883 energy(sigma->0) = -413.29690661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) :-0.6541113E-01 (-0.1128934E-02) number of electron 674.0000009 magnetization 6.0235575 augmentation part 199.9417676 magnetization 5.1044696 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.647843 electrons x Angstroem Tr[quadrupol] -14413.657355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012278 eV added-field ion interaction -49.924015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30374E+00 rms(broyden)= 0.30374E+00 rms(prec ) = 0.31298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 17.1478 2.6676 2.6676 2.0874 2.0874 1.8088 1.2075 1.2075 0.8328 0.8328 0.5792 0.5792 0.7122 0.7122 0.6015 0.6015 0.1207 0.3766 0.3404 0.3172 0.3172 0.3040 0.2791 0.2500 0.2446 0.2045 0.1960 0.1723 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.71601010 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403563.81273397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67138931 PAW double counting = 61517.75413669 -59893.89325522 entropy T*S EENTRO = 0.01028529 eigenvalues EBANDS = -2183.10029427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35999163 eV energy without entropy = -413.37027692 energy(sigma->0) = -413.36342006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12014 total energy-change (2. order) :-0.4911287E+00 (-0.4868574E-02) number of electron 674.0000009 magnetization 3.0005632 augmentation part 200.0205547 magnetization 2.1337535 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.623304 electrons x Angstroem Tr[quadrupol] -14412.937201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011366 eV added-field ion interaction -51.752399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26874E+00 rms(broyden)= 0.26874E+00 rms(prec ) = 0.27992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 20.3217 2.5352 2.5352 2.2441 2.2441 1.5656 1.3483 1.3483 0.9055 0.9055 0.5792 0.5792 0.6619 0.6619 0.5889 0.5889 0.4943 0.1207 0.3546 0.3214 0.3214 0.3010 0.3010 0.2606 0.2496 0.2440 0.2045 0.1960 0.1723 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.88853895 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403536.32493474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97011370 PAW double counting = 61578.87307284 -59956.07055302 entropy T*S EENTRO = 0.01097714 eigenvalues EBANDS = -2207.49280562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85112031 eV energy without entropy = -413.86209745 energy(sigma->0) = -413.85477936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11622 total energy-change (2. order) :-0.2161549E+00 (-0.3751764E-02) number of electron 674.0000009 magnetization 1.7099958 augmentation part 200.0737442 magnetization 1.3364817 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.638907 electrons x Angstroem Tr[quadrupol] -14413.237588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011942 eV added-field ion interaction -51.141650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18104E+00 rms(broyden)= 0.18104E+00 rms(prec ) = 0.19344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 21.9845 2.4775 2.4775 2.3401 2.3401 1.4394 1.4394 1.4318 1.0155 1.0155 0.5792 0.5792 0.6541 0.6541 0.6282 0.6282 0.5556 0.1207 0.3662 0.3301 0.3301 0.3116 0.3116 0.2882 0.2502 0.2447 0.2045 0.1960 0.2125 0.1723 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.49871128 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403524.63505151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56972466 PAW double counting = 61581.89479520 -59959.58841975 entropy T*S EENTRO = 0.00069448 eigenvalues EBANDS = -2219.10220000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06727521 eV energy without entropy = -414.06796968 energy(sigma->0) = -414.06750670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) :-0.1378666E+00 (-0.1412809E-02) number of electron 674.0000009 magnetization 1.7309860 augmentation part 200.1045403 magnetization 1.6370326 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.629019 electrons x Angstroem Tr[quadrupol] -14413.221546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011575 eV added-field ion interaction -48.473394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16544E+00 rms(broyden)= 0.16544E+00 rms(prec ) = 0.18263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 22.2812 2.4959 2.4959 2.4035 2.4035 1.5054 1.5054 1.3586 1.0974 1.0974 0.5791 0.5791 0.6739 0.6739 0.6020 0.6020 0.5944 0.1207 0.4105 0.3631 0.3161 0.3161 0.3214 0.2938 0.2558 0.2475 0.2448 0.2045 0.1960 0.1723 0.1668 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.16733451 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403512.65879869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31456750 PAW double counting = 61583.49436513 -59961.43634605 entropy T*S EENTRO = -0.00049152 eigenvalues EBANDS = -2233.38024315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.20514184 eV energy without entropy = -414.20465032 energy(sigma->0) = -414.20497800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.1891917E+00 (-0.9273388E-03) number of electron 674.0000009 magnetization 2.3468817 augmentation part 200.1271565 magnetization 2.2524136 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.590990 electrons x Angstroem Tr[quadrupol] -14412.757990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010218 eV added-field ion interaction -43.779474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12695E+00 rms(broyden)= 0.12695E+00 rms(prec ) = 0.14666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 22.3250 2.4562 2.4562 2.5397 2.5397 1.5641 1.5641 1.3737 1.1275 1.1275 0.5791 0.5791 0.7082 0.7082 0.6173 0.6173 0.5926 0.5926 0.1207 0.4117 0.3436 0.3208 0.3208 0.3093 0.2941 0.2536 0.2449 0.2474 0.2045 0.1960 0.1723 0.1668 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.86261209 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403493.34442289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00178786 PAW double counting = 61596.00806925 -59974.19278851 entropy T*S EENTRO = -0.00136934 eigenvalues EBANDS = -2257.02269239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39433350 eV energy without entropy = -414.39296415 energy(sigma->0) = -414.39387705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11094 total energy-change (2. order) :-0.1726568E+00 (-0.1272278E-02) number of electron 674.0000009 magnetization 2.1493747 augmentation part 200.1407744 magnetization 1.9206958 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.529708 electrons x Angstroem Tr[quadrupol] -14411.891292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008209 eV added-field ion interaction -37.659372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91680E-01 rms(broyden)= 0.91678E-01 rms(prec ) = 0.97978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 22.8424 2.6843 2.6843 2.4028 2.4028 1.7737 1.4829 1.4829 1.1206 1.1206 0.5791 0.5791 0.7504 0.7504 0.6754 0.6754 0.5780 0.5780 0.4709 0.1207 0.3613 0.3225 0.3225 0.3241 0.3100 0.2953 0.2523 0.2452 0.2452 0.2045 0.1960 0.1723 0.1671 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.98472239 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403466.21473788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68815542 PAW double counting = 61610.92025127 -59989.30057465 entropy T*S EENTRO = -0.00147107 eigenvalues EBANDS = -2289.93780626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.56699035 eV energy without entropy = -414.56551927 energy(sigma->0) = -414.56649999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10954 total energy-change (2. order) :-0.1491908E+00 (-0.8919251E-03) number of electron 674.0000009 magnetization 1.8384272 augmentation part 200.1519473 magnetization 1.6260063 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.476669 electrons x Angstroem Tr[quadrupol] -14411.067714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006647 eV added-field ion interaction -32.466367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74823E-01 rms(broyden)= 0.74822E-01 rms(prec ) = 0.79160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 23.0136 2.7239 2.7239 2.3942 2.3942 2.0633 1.4517 1.4517 1.1384 1.1384 0.7729 0.7729 0.7240 0.7240 0.5791 0.5791 0.5340 0.5340 0.5409 0.4376 0.1207 0.3635 0.3212 0.3212 0.3228 0.3030 0.2916 0.2517 0.2448 0.2448 0.2045 0.1960 0.1723 0.1670 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.17928915 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403438.15437796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41199508 PAW double counting = 61604.97505500 -59983.36501783 entropy T*S EENTRO = -0.00182022 eigenvalues EBANDS = -2323.05577476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71618110 eV energy without entropy = -414.71436088 energy(sigma->0) = -414.71557436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10576 total energy-change (2. order) :-0.5868385E-01 (-0.4221601E-03) number of electron 674.0000009 magnetization 1.6586148 augmentation part 200.1636777 magnetization 1.4891895 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.447637 electrons x Angstroem Tr[quadrupol] -14410.559516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005862 eV added-field ion interaction -29.153390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69417E-01 rms(broyden)= 0.69416E-01 rms(prec ) = 0.75722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4323 22.9843 2.8669 2.8669 2.3875 2.3875 2.3540 1.4840 1.4840 1.0859 1.0859 0.8433 0.8433 0.7805 0.7805 0.5791 0.5791 0.6072 0.5681 0.5681 0.4976 0.1207 0.3706 0.3335 0.3220 0.3220 0.3078 0.2935 0.2521 0.2452 0.2452 0.2045 0.1960 0.2066 0.1723 0.1671 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.49305121 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403420.66264694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28611254 PAW double counting = 61598.25568985 -59976.61061906 entropy T*S EENTRO = -0.00168161 eigenvalues EBANDS = -2343.82924137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77486495 eV energy without entropy = -414.77318334 energy(sigma->0) = -414.77430441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11878 total energy-change (2. order) :-0.8453786E-01 (-0.9453262E-03) number of electron 674.0000009 magnetization 1.7175636 augmentation part 200.1840457 magnetization 1.5516293 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.390288 electrons x Angstroem Tr[quadrupol] -14409.518576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004456 eV added-field ion interaction -24.253971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62186E-01 rms(broyden)= 0.62185E-01 rms(prec ) = 0.66961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 22.7538 3.2108 3.2108 2.6678 2.3825 2.3825 1.5172 1.5172 1.3287 1.0733 1.0733 0.5791 0.5791 0.7170 0.7170 0.7145 0.7145 0.6120 0.6120 0.5377 0.1207 0.3935 0.3567 0.3208 0.3208 0.3140 0.2965 0.2965 0.2519 0.2450 0.2450 0.2045 0.1960 0.1723 0.1671 0.1693 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.39387586 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403390.26285523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09774693 PAW double counting = 61597.77056981 -59976.13323647 entropy T*S EENTRO = -0.00174133 eigenvalues EBANDS = -2379.01823281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85940281 eV energy without entropy = -414.85766148 energy(sigma->0) = -414.85882236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13140 total energy-change (2. order) :-0.1061195E+00 (-0.2368017E-02) number of electron 674.0000009 magnetization 1.2507886 augmentation part 200.2138864 magnetization 1.0229023 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.284006 electrons x Angstroem Tr[quadrupol] -14407.555177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002360 eV added-field ion interaction -15.954471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69802E-01 rms(broyden)= 0.69800E-01 rms(prec ) = 0.72912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 22.8132 5.3425 2.4003 2.4003 2.5278 2.5278 1.9085 1.4851 1.4851 1.1156 1.1156 0.8015 0.8015 0.5791 0.5791 0.6984 0.6984 0.5952 0.5952 0.5894 0.4882 0.1207 0.3745 0.3355 0.3225 0.3225 0.3093 0.2928 0.2871 0.2518 0.2448 0.2448 0.2045 0.1960 0.1723 0.1699 0.1672 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.69547298 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403337.42314110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82863351 PAW double counting = 61612.28193945 -59990.73908033 entropy T*S EENTRO = -0.00125216 eigenvalues EBANDS = -2439.90256508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96552228 eV energy without entropy = -414.96427013 energy(sigma->0) = -414.96510490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11896 total energy-change (2. order) :-0.1018420E+00 (-0.9334926E-03) number of electron 674.0000009 magnetization 0.4881057 augmentation part 200.2238695 magnetization 0.3137119 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.225978 electrons x Angstroem Tr[quadrupol] -14406.360306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001494 eV added-field ion interaction -12.020435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67581E-01 rms(broyden)= 0.67580E-01 rms(prec ) = 0.73510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4934 23.1764 6.7443 2.4121 2.4121 2.4754 2.4754 2.2164 1.4712 1.4712 1.0768 1.0768 0.8821 0.8821 0.5791 0.5791 0.7256 0.7256 0.6092 0.5806 0.5806 0.5305 0.1207 0.4078 0.3638 0.3227 0.3227 0.3257 0.3080 0.2949 0.2769 0.2519 0.2448 0.2448 0.2045 0.1960 0.1723 0.1699 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.63037512 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403307.20161484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66314964 PAW double counting = 61624.71921816 -60003.21095218 entropy T*S EENTRO = -0.00171287 eigenvalues EBANDS = -2473.96029778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06736432 eV energy without entropy = -415.06565145 energy(sigma->0) = -415.06679336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11258 total energy-change (2. order) :-0.8354298E-01 (-0.5320207E-03) number of electron 674.0000009 magnetization 0.0272129 augmentation part 200.2242952 magnetization -0.0184701 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.214086 electrons x Angstroem Tr[quadrupol] -14405.936495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001341 eV added-field ion interaction -10.749108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41462E-01 rms(broyden)= 0.41461E-01 rms(prec ) = 0.44393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5141 23.5282 7.6317 2.4113 2.4113 2.6186 2.6186 2.2486 1.4746 1.4746 1.0495 1.0495 1.0084 1.0084 0.5791 0.5791 0.7127 0.7127 0.6333 0.6333 0.5963 0.5963 0.5031 0.1207 0.3797 0.3495 0.3222 0.3222 0.3081 0.3081 0.2924 0.2642 0.2518 0.2447 0.2447 0.2045 0.1960 0.1723 0.1699 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.90185483 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403296.89918319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58396421 PAW double counting = 61626.72398707 -60005.16577095 entropy T*S EENTRO = -0.00190935 eigenvalues EBANDS = -2485.58832037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15090730 eV energy without entropy = -415.14899796 energy(sigma->0) = -415.15027086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11071 total energy-change (2. order) :-0.5521299E-01 (-0.3714932E-03) number of electron 674.0000009 magnetization -0.0748164 augmentation part 200.2193969 magnetization -0.0348446 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.226394 electrons x Angstroem Tr[quadrupol] -14405.921298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001499 eV added-field ion interaction -10.691619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30756E-01 rms(broyden)= 0.30756E-01 rms(prec ) = 0.32759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 23.5841 8.1000 2.7154 2.7154 2.4068 2.4068 2.2615 1.4856 1.4856 1.1512 1.1512 1.0470 1.0470 0.5791 0.5791 0.6864 0.6864 0.6722 0.6722 0.5702 0.5702 0.5428 0.4417 0.1207 0.3753 0.3262 0.3262 0.3188 0.3188 0.2941 0.2941 0.2556 0.2512 0.2448 0.2448 0.2045 0.1960 0.1723 0.1699 0.1671 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.95918485 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403297.78050594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55630562 PAW double counting = 61625.88888349 -60004.28942816 entropy T*S EENTRO = -0.00185673 eigenvalues EBANDS = -2484.83317387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20612029 eV energy without entropy = -415.20426356 energy(sigma->0) = -415.20550138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10795 total energy-change (2. order) :-0.3333847E-01 (-0.1840553E-03) number of electron 674.0000009 magnetization -0.0686516 augmentation part 200.2132928 magnetization -0.0104688 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.239459 electrons x Angstroem Tr[quadrupol] -14405.975934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001678 eV added-field ion interaction -10.594167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22819E-01 rms(broyden)= 0.22818E-01 rms(prec ) = 0.24649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 23.5809 8.7370 2.7812 2.7812 2.4040 2.4040 2.2502 1.5867 1.4810 1.4810 1.3348 1.0472 1.0472 0.5791 0.5791 0.7448 0.7448 0.6979 0.6979 0.6077 0.5726 0.5726 0.5125 0.1207 0.3929 0.3505 0.3213 0.3213 0.3245 0.3088 0.2953 0.2826 0.2521 0.2450 0.2450 0.2467 0.2045 0.1960 0.1723 0.1699 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.05645908 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403300.57473079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54584668 PAW double counting = 61625.86148802 -60004.24056436 entropy T*S EENTRO = -0.00181468 eigenvalues EBANDS = -2482.18061315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23945877 eV energy without entropy = -415.23764409 energy(sigma->0) = -415.23885387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11373 total energy-change (2. order) :-0.4069133E-01 (-0.2088001E-03) number of electron 674.0000009 magnetization -0.0783209 augmentation part 200.2026775 magnetization -0.0281692 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.257570 electrons x Angstroem Tr[quadrupol] -14406.041431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001941 eV added-field ion interaction -10.626932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15458E-01 rms(broyden)= 0.15457E-01 rms(prec ) = 0.16725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 23.6601 9.3149 2.9257 2.9257 2.4038 2.4038 2.1803 2.1803 1.4630 1.4630 1.2655 1.0581 1.0581 0.7990 0.7990 0.5791 0.5791 0.6973 0.6973 0.5937 0.5937 0.5666 0.5666 0.5103 0.1207 0.3786 0.3528 0.3222 0.3222 0.3126 0.3126 0.2943 0.2799 0.2045 0.1960 0.2520 0.2455 0.2455 0.2445 0.1723 0.1699 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.02343085 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403304.52239946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53225222 PAW double counting = 61625.49090452 -60003.83849864 entropy T*S EENTRO = -0.00192131 eigenvalues EBANDS = -2478.25838871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28015010 eV energy without entropy = -415.27822879 energy(sigma->0) = -415.27950966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11055 total energy-change (2. order) :-0.2908405E-01 (-0.1104378E-03) number of electron 674.0000009 magnetization -0.0675146 augmentation part 200.1956143 magnetization -0.0215581 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.272899 electrons x Angstroem Tr[quadrupol] -14406.105572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002179 eV added-field ion interaction -11.259388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11627E-01 rms(broyden)= 0.11626E-01 rms(prec ) = 0.12608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 23.6608 9.9504 3.1262 3.1262 2.4042 2.4042 2.2427 2.2427 1.4561 1.4561 1.2829 1.0592 1.0592 0.8389 0.8389 0.5791 0.5791 0.6922 0.6922 0.6795 0.6795 0.5864 0.5864 0.5096 0.1207 0.3867 0.3733 0.3300 0.3300 0.3187 0.3187 0.3028 0.2956 0.2780 0.2045 0.1960 0.2519 0.2452 0.2452 0.2447 0.1723 0.1699 0.1670 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.39073685 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403308.10184444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52318808 PAW double counting = 61622.78874689 -60001.10493310 entropy T*S EENTRO = -0.00188403 eigenvalues EBANDS = -2474.09771484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30923415 eV energy without entropy = -415.30735011 energy(sigma->0) = -415.30860614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11055 total energy-change (2. order) :-0.3819581E-01 (-0.7077075E-04) number of electron 674.0000009 magnetization -0.0614938 augmentation part 200.1921693 magnetization -0.0250652 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.285903 electrons x Angstroem Tr[quadrupol] -14406.183265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002391 eV added-field ion interaction -10.942878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85061E-02 rms(broyden)= 0.85053E-02 rms(prec ) = 0.92959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5755 23.6206 10.6409 2.2367 2.2367 2.6901 2.2079 2.2079 1.9069 1.3266 1.3266 1.1790 1.0083 0.7596 0.7596 0.6270 0.6270 0.6279 0.6279 0.6471 0.5449 0.4085 0.4045 0.1535 0.1748 0.1718 0.1695 0.1671 0.1948 0.2055 0.3443 0.3318 0.3197 0.3197 0.2928 0.2928 0.2754 0.2519 0.2451 0.2451 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.70703466 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403310.41053000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49582727 PAW double counting = 61619.81553784 -59998.11747405 entropy T*S EENTRO = -0.00192986 eigenvalues EBANDS = -2472.13036626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34742996 eV energy without entropy = -415.34550010 energy(sigma->0) = -415.34678667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10945 total energy-change (2. order) :-0.3127014E-01 (-0.4003668E-04) number of electron 674.0000009 magnetization -0.0211484 augmentation part 200.1901482 magnetization 0.0071611 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.298728 electrons x Angstroem Tr[quadrupol] -14406.293083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002611 eV added-field ion interaction -10.542445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75896E-02 rms(broyden)= 0.75889E-02 rms(prec ) = 0.90028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5778 23.5462 11.2246 2.2382 2.2382 2.7558 2.2813 2.1967 2.1967 1.3303 1.3303 1.3099 0.9832 0.9832 0.6274 0.6274 0.6449 0.6449 0.6730 0.6730 0.5940 0.4132 0.4132 0.3871 0.1594 0.1803 0.1671 0.1720 0.1696 0.1940 0.2050 0.3472 0.3236 0.3236 0.2984 0.2984 0.2826 0.2686 0.2513 0.2451 0.2451 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.10724835 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403313.20210296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47822725 PAW double counting = 61618.44373830 -59996.74097541 entropy T*S EENTRO = -0.00198327 eigenvalues EBANDS = -2469.75732280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37870010 eV energy without entropy = -415.37671683 energy(sigma->0) = -415.37803901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10723 total energy-change (2. order) :-0.3055468E-01 (-0.2684619E-04) number of electron 674.0000009 magnetization -0.0039089 augmentation part 200.1889197 magnetization 0.0099026 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.308612 electrons x Angstroem Tr[quadrupol] -14405.763127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002786 eV added-field ion interaction -21.940671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68122E-02 rms(broyden)= 0.68117E-02 rms(prec ) = 0.94412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5817 23.5165 11.6143 2.2388 2.2388 2.9635 2.5900 2.1846 2.1846 1.3723 1.3723 1.4340 1.0685 1.0685 0.6273 0.6273 0.6449 0.6449 0.7149 0.6421 0.6421 0.5231 0.4093 0.4093 0.1607 0.1672 0.1696 0.1721 0.1840 0.1931 0.2044 0.3535 0.3307 0.3232 0.3232 0.2999 0.2962 0.2785 0.2586 0.2513 0.2450 0.2450 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.70884643 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403314.74999742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45411925 PAW double counting = 61617.60942724 -59995.91230694 entropy T*S EENTRO = -0.00202569 eigenvalues EBANDS = -2456.81178810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40925478 eV energy without entropy = -415.40722910 energy(sigma->0) = -415.40857955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9356 total energy-change (2. order) :-0.1015273E-01 (-0.9769938E-05) number of electron 674.0000009 magnetization -0.0278388 augmentation part 200.1885801 magnetization -0.0205934 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.316632 electrons x Angstroem Tr[quadrupol] -14405.563321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002933 eV added-field ion interaction -27.234424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54618E-02 rms(broyden)= 0.54615E-02 rms(prec ) = 0.76318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5853 23.5587 11.8731 3.5322 2.2375 2.2375 2.5892 2.2286 2.2286 1.5440 1.3727 1.3727 1.1477 1.1477 0.8074 0.6293 0.6293 0.6484 0.6484 0.6351 0.6351 0.5579 0.4312 0.4312 0.3785 0.1584 0.1765 0.1672 0.1720 0.1694 0.1946 0.2045 0.3464 0.3272 0.3272 0.3110 0.3000 0.2948 0.2783 0.2522 0.2512 0.2452 0.2452 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.41494657 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403316.21296740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44848992 PAW double counting = 61617.16920900 -59995.47839081 entropy T*S EENTRO = -0.00203366 eigenvalues EBANDS = -2450.05313156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41940751 eV energy without entropy = -415.41737385 energy(sigma->0) = -415.41872962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8968 total energy-change (2. order) :-0.4332576E-02 (-0.7433829E-05) number of electron 674.0000009 magnetization -0.0465847 augmentation part 200.1887624 magnetization -0.0375359 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.325580 electrons x Angstroem Tr[quadrupol] -14405.539743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003101 eV added-field ion interaction -29.946864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36779E-02 rms(broyden)= 0.36775E-02 rms(prec ) = 0.41061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 23.5675 12.0342 4.0107 2.2146 2.2146 2.5571 2.2199 2.2199 1.6162 1.4074 1.2739 1.2739 1.1620 0.9572 0.6437 0.6437 0.6486 0.6486 0.6242 0.6242 0.5720 0.5720 0.4538 0.1338 0.3987 0.1673 0.1682 0.1703 0.1724 0.3642 0.3518 0.1956 0.2042 0.3229 0.3229 0.3020 0.2945 0.2945 0.2764 0.2511 0.2449 0.2449 0.2433 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.70233865 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403318.40579145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44903684 PAW double counting = 61616.18296648 -59994.49665186 entropy T*S EENTRO = -0.00203291 eigenvalues EBANDS = -2445.14807628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42374009 eV energy without entropy = -415.42170718 energy(sigma->0) = -415.42306245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7304 total energy-change (2. order) :-0.9071146E-03 (-0.2265398E-05) number of electron 674.0000009 magnetization 0.0040229 augmentation part 200.1890851 magnetization 0.0156386 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.330274 electrons x Angstroem Tr[quadrupol] -14405.532983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003191 eV added-field ion interaction -31.364060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37170E-02 rms(broyden)= 0.37168E-02 rms(prec ) = 0.40584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 14.9872 11.5310 3.5946 2.5910 1.9199 1.9199 2.0894 1.6989 1.3720 1.3720 1.1602 1.1602 0.6787 0.6787 0.6705 0.6028 0.6028 0.5624 0.5624 0.4744 0.4221 0.3796 0.3796 0.3529 0.1923 0.1783 0.1693 0.1693 0.1697 0.1665 0.3198 0.3133 0.2941 0.2941 0.2756 0.2367 0.2441 0.2441 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.28505255 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403319.64078200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45044823 PAW double counting = 61615.60970900 -59993.92282483 entropy T*S EENTRO = -0.00203107 eigenvalues EBANDS = -2442.49868952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42464720 eV energy without entropy = -415.42261613 energy(sigma->0) = -415.42397018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) : 0.9281175E-03 (-0.2100900E-05) number of electron 674.0000009 magnetization -0.0027862 augmentation part 200.1896230 magnetization -0.0009574 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.330061 electrons x Angstroem Tr[quadrupol] -14405.544419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003187 eV added-field ion interaction -31.343807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18562E-02 rms(broyden)= 0.18557E-02 rms(prec ) = 0.20848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 15.0305 11.6551 4.1137 2.6344 2.0715 2.0715 2.0429 1.6953 1.3759 1.3759 1.2839 1.2839 0.7242 0.6485 0.6485 0.6715 0.6097 0.6097 0.5847 0.5847 0.4247 0.3910 0.3637 0.3637 0.1907 0.1762 0.1658 0.1686 0.1686 0.1697 0.3180 0.3143 0.2931 0.2931 0.2752 0.2703 0.2347 0.2497 0.2484 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.30530911 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403319.87331747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45291980 PAW double counting = 61616.09816305 -59994.41013615 entropy T*S EENTRO = -0.00201240 eigenvalues EBANDS = -2442.28911546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42371908 eV energy without entropy = -415.42170669 energy(sigma->0) = -415.42304828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6664 total energy-change (2. order) :-0.8801481E-03 (-0.1046439E-05) number of electron 674.0000009 magnetization 0.0152862 augmentation part 200.1895131 magnetization 0.0183695 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.333501 electrons x Angstroem Tr[quadrupol] -14405.623035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003254 eV added-field ion interaction -30.675407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16858E-02 rms(broyden)= 0.16854E-02 rms(prec ) = 0.21704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 14.6694 12.1931 4.3864 2.7413 2.1065 2.1065 2.0246 1.7408 1.7408 1.3903 1.3903 1.0417 1.0417 0.6890 0.6890 0.6680 0.6081 0.6081 0.5837 0.5837 0.4203 0.3908 0.3626 0.3626 0.1632 0.1731 0.1670 0.1670 0.1697 0.1932 0.3209 0.3209 0.3158 0.3057 0.2940 0.2940 0.2305 0.2757 0.2438 0.2438 0.2484 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.97364226 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403320.79166743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45391754 PAW double counting = 61615.99332536 -59994.30667540 entropy T*S EENTRO = -0.00201469 eigenvalues EBANDS = -2442.03959732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42459923 eV energy without entropy = -415.42258455 energy(sigma->0) = -415.42392767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6829 total energy-change (2. order) :-0.5288948E-03 (-0.1163317E-05) number of electron 674.0000009 magnetization 0.0060208 augmentation part 200.1894169 magnetization 0.0048121 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.335750 electrons x Angstroem Tr[quadrupol] -14405.697449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003298 eV added-field ion interaction -29.880568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11723E-02 rms(broyden)= 0.11718E-02 rms(prec ) = 0.13811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 14.8289 12.0935 4.6659 2.7269 2.0829 2.0829 1.9921 1.9921 1.7335 1.5260 1.5260 1.0834 1.0834 0.6911 0.6911 0.5920 0.5920 0.6640 0.6178 0.6178 0.5991 0.3932 0.3932 0.1645 0.1683 0.1688 0.1702 0.1829 0.1829 0.3647 0.3647 0.3499 0.2101 0.3159 0.3159 0.2929 0.2929 0.2754 0.2603 0.2438 0.2438 0.2480 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.76843771 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403321.51421540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45498617 PAW double counting = 61615.76590374 -59994.07759200 entropy T*S EENTRO = -0.00201968 eigenvalues EBANDS = -2442.11509910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42512813 eV energy without entropy = -415.42310844 energy(sigma->0) = -415.42445490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5978 total energy-change (2. order) :-0.4509915E-03 (-0.5505146E-06) number of electron 674.0000009 magnetization -0.0041180 augmentation part 200.1893033 magnetization -0.0040975 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.337089 electrons x Angstroem Tr[quadrupol] -14405.765001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003324 eV added-field ion interaction -28.993921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76210E-03 rms(broyden)= 0.76131E-03 rms(prec ) = 0.89582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 14.7701 12.0956 5.0341 2.1783 2.1783 2.6463 2.3075 1.9343 1.5727 1.5727 1.6521 1.1757 1.1757 0.8940 0.6085 0.6085 0.6565 0.6565 0.6584 0.6014 0.6014 0.4413 0.3847 0.3847 0.3936 0.3582 0.1624 0.1740 0.1673 0.1673 0.1695 0.1923 0.2132 0.3263 0.3190 0.3139 0.2923 0.2923 0.2754 0.2620 0.2438 0.2438 0.2480 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.65505815 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403321.98410292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45556795 PAW double counting = 61615.54618248 -59993.85590099 entropy T*S EENTRO = -0.00202375 eigenvalues EBANDS = -2442.53483048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42557912 eV energy without entropy = -415.42355537 energy(sigma->0) = -415.42490454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6366 total energy-change (2. order) :-0.4057624E-03 (-0.4290680E-06) number of electron 674.0000009 magnetization -0.0005761 augmentation part 200.1890451 magnetization 0.0011269 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.338245 electrons x Angstroem Tr[quadrupol] -14405.830302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003347 eV added-field ion interaction -28.084168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59603E-03 rms(broyden)= 0.59503E-03 rms(prec ) = 0.70881E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 11.4438 11.4438 5.2448 1.8323 1.8323 2.3648 2.3648 2.1031 1.4256 1.4256 1.4498 0.7398 0.7398 0.8057 0.8057 0.6794 0.5598 0.5598 0.5763 0.4701 0.3810 0.3605 0.3605 0.1760 0.1686 0.1686 0.1694 0.1672 0.2164 0.2164 0.3325 0.3170 0.3079 0.2943 0.2943 0.2758 0.2502 0.2502 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.56478891 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403322.41391100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45624999 PAW double counting = 61615.48018531 -59993.78907552 entropy T*S EENTRO = -0.00202658 eigenvalues EBANDS = -2443.01666644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42598488 eV energy without entropy = -415.42395830 energy(sigma->0) = -415.42530935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5745 total energy-change (2. order) :-0.1795155E-03 (-0.3666699E-06) number of electron 674.0000009 magnetization -0.0094270 augmentation part 200.1891160 magnetization -0.0086608 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.336074 electrons x Angstroem Tr[quadrupol] -14406.706760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003304 eV added-field ion interaction -10.857701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25103E-02 rms(broyden)= 0.25100E-02 rms(prec ) = 0.36732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 12.2198 10.0802 5.2402 1.9077 1.9077 2.3151 2.3151 2.0778 1.6245 1.4840 1.4840 0.8047 0.8047 0.8838 0.6586 0.6586 0.6576 0.0373 0.5152 0.5152 0.5192 0.5192 0.3782 0.3782 0.3628 0.1720 0.1692 0.1668 0.1668 0.2207 0.2207 0.3223 0.3148 0.2966 0.2966 0.2791 0.2728 0.2505 0.2470 0.2470 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.79129813 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403322.68582589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45649138 PAW double counting = 61615.49410310 -59993.80374397 entropy T*S EENTRO = -0.00201855 eigenvalues EBANDS = -2459.97093904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42616440 eV energy without entropy = -415.42414585 energy(sigma->0) = -415.42549155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4523 total energy-change (2. order) :-0.6794556E-04 (-0.1031018E-06) number of electron 674.0000009 magnetization -0.0093112 augmentation part 200.1891964 magnetization -0.0067108 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.335246 electrons x Angstroem Tr[quadrupol] -14407.114420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003288 eV added-field ion interaction -2.828977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25024E-02 rms(broyden)= 0.25022E-02 rms(prec ) = 0.36678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 12.5056 10.4145 5.2736 1.8489 1.8489 2.3047 2.3047 2.0580 1.7460 1.4650 1.4650 0.9483 0.8130 0.8130 0.7063 0.7063 0.0307 0.6623 0.5625 0.5625 0.5364 0.5364 0.3809 0.3809 0.3620 0.1722 0.1660 0.1670 0.1688 0.2195 0.2195 0.3182 0.3182 0.3137 0.2956 0.2956 0.2791 0.2728 0.2504 0.2465 0.2465 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82003824 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403322.69126018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45619648 PAW double counting = 61615.44921263 -59993.75898750 entropy T*S EENTRO = -0.00201843 eigenvalues EBANDS = -2467.99388403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42623234 eV energy without entropy = -415.42421391 energy(sigma->0) = -415.42555953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2584 total energy-change (2. order) :-0.4998437E-06 (-0.1016535E-07) number of electron 674.0000009 magnetization -0.0093112 augmentation part 200.1891964 magnetization -0.0067108 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.334904 electrons x Angstroem Tr[quadrupol] -14407.318303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003281 eV added-field ion interaction 1.170820 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81984261 Ewald energy TEWEN = 353346.34383712 -Hartree energ DENC = -403322.69592986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45618387 PAW double counting = 61615.44351668 -59993.75333603 entropy T*S EENTRO = -0.00201829 eigenvalues EBANDS = -2471.98896225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42623284 eV energy without entropy = -415.42421455 energy(sigma->0) = -415.42556008 -------------------------------------------------------------------------------------------------------- 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 -73.7604 2 -73.7500 3 -73.7546 4 -73.7618 5 -73.7610 6 -73.7628 7 -73.7594 8 -73.7649 9 -73.7673 10 -73.7499 11 -73.7594 12 -73.7479 13 -73.7633 14 -73.7566 15 -73.7651 16 -73.7557 17 -74.2718 18 -74.2852 19 -74.2693 20 -74.2734 21 -74.2688 22 -74.2831 23 -74.2722 24 -74.2909 25 -74.2761 26 -74.2716 27 -74.2766 28 -74.2710 29 -74.2834 30 -74.2779 31 -74.2779 32 -74.2848 33 -74.2959 34 -74.2711 35 -74.2989 36 -74.2772 37 -74.2672 38 -74.2618 39 -74.2717 40 -74.2732 41 -74.2753 42 -74.2733 43 -74.2774 44 -74.2732 45 -74.2657 46 -74.2736 47 -74.2971 48 -74.2638 49 -73.7745 50 -73.7381 51 -73.7872 52 -73.7548 53 -73.8072 54 -73.7335 55 -73.7733 56 -73.7614 57 -73.7562 58 -73.7571 59 -73.7556 60 -73.7576 61 -73.7688 62 -73.7877 63 -73.7436 64 -73.7607 65 -38.3032 66 -40.5266 67 -39.6890 68 -40.1552 69 -75.9975 70 -76.1995 71 -77.0866 72 -77.1984 73 -95.2421 E-fermi : -0.1080 XC(G=0): -5.1449 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-1.7583 1.00000 250 -1.7477 1.00000 251 -1.7376 1.00000 252 -1.7352 1.00000 253 -1.7345 1.00000 254 -1.7283 1.00000 255 -1.6944 1.00000 256 -1.6787 1.00000 257 -1.6602 1.00000 258 -1.6581 1.00000 259 -1.6531 1.00000 260 -1.6502 1.00000 261 -1.6491 1.00000 262 -1.6434 1.00000 263 -1.6232 1.00000 264 -1.6211 1.00000 265 -1.6185 1.00000 266 -1.6153 1.00000 267 -1.6111 1.00000 268 -1.6054 1.00000 269 -1.4531 1.00000 270 -1.4455 1.00000 271 -1.4410 1.00000 272 -1.4349 1.00000 273 -1.4327 1.00000 274 -1.4315 1.00000 275 -1.3879 1.00000 276 -1.3781 1.00000 277 -1.3754 1.00000 278 -1.3734 1.00000 279 -1.3623 1.00000 280 -1.3328 1.00000 281 -1.3293 1.00000 282 -1.3222 1.00000 283 -1.3192 1.00000 284 -1.3168 1.00000 285 -1.2969 1.00000 286 -1.2858 1.00000 287 -1.2673 1.00000 288 -1.1904 1.00000 289 -1.1727 1.00000 290 -1.1666 1.00000 291 -1.1648 1.00000 292 -1.1563 1.00000 293 -1.1518 1.00000 294 -1.1457 1.00000 295 -1.0519 1.00000 296 -1.0499 1.00000 297 -1.0466 1.00000 298 -0.8736 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) -37.71637 E6 (eV) : -19.9449 E8 (eV) : -17.7715 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388934.36563388175.72735************ -498.41122 -166.59595 27.89640 Hartree399222.17646398647.63631************ -311.05532 -152.81798 55.08905 E(xc) -2990.60957 -2991.15518 -3009.50962 -0.77444 -0.13063 -0.08068 Local ************************806130.45166 787.34865 313.93378 -94.07195 n-local 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-.118E+02 -.484E-03 0.188E-03 -.301E-01 ----------------------------------------------------------------------------------------------- -.568E+02 -.196E+02 -.990E+01 0.128E-12 -.263E-12 0.157E-10 0.568E+02 0.196E+02 0.263E+01 -.336E-02 0.126E-02 0.727E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00188 6.36645 0.01994 0.002996 -0.003003 -0.005065 9.61856 8.76679 0.01532 0.002968 -0.002695 0.004973 8.23271 6.36714 0.02006 -0.001480 -0.003049 -0.020787 6.84461 8.76739 0.02604 -0.000329 -0.002095 -0.009736 12.38686 3.96483 0.02117 0.005413 -0.001048 -0.006194 11.00397 1.56250 0.03026 0.000166 -0.001522 -0.000630 9.61818 3.96471 0.02293 -0.000390 -0.003200 -0.014449 2.68921 1.56525 0.02147 -0.000473 0.001557 0.004782 15.15974 8.76663 0.03029 0.003718 -0.002283 -0.003181 13.77173 6.36773 0.01658 0.003775 -0.001947 -0.004919 12.38718 8.76599 0.02204 0.003317 -0.001562 0.003889 5.45874 6.36694 0.01625 0.002218 -0.004347 -0.009971 8.23095 1.56221 0.02646 0.001118 0.001931 -0.002666 6.84696 3.96354 0.02018 -0.002207 0.000136 -0.008520 5.45993 1.56333 0.02625 0.001902 -0.000740 -0.005649 4.07326 3.96389 0.01762 0.002803 0.001461 -0.013407 12.38785 7.16158 2.31770 0.003382 -0.002667 -0.003683 11.00427 4.75805 2.31753 -0.001081 -0.001542 -0.014426 9.61906 7.16450 2.31404 -0.001332 -0.003635 -0.010142 13.77374 4.76049 2.30773 0.006370 0.000477 0.002746 11.00398 9.56089 2.32299 0.000479 0.000602 0.000583 4.07860 2.36220 2.32163 -0.001607 0.002996 -0.014257 8.23552 9.56625 2.31437 -0.004814 -0.005781 0.001837 12.39391 2.35799 2.32203 -0.001095 0.009341 0.003735 8.23290 4.76009 2.31122 -0.004397 0.003536 -0.012853 6.84372 7.16171 2.31212 0.004171 -0.000863 -0.004620 5.45930 4.75874 2.30667 0.000878 0.006898 -0.002357 15.15997 7.15958 2.31581 0.002790 -0.000548 -0.002759 9.61947 2.35567 2.32094 -0.002134 0.006592 -0.001589 13.77311 9.56090 2.32625 0.005940 -0.000026 -0.003904 6.84604 2.35932 2.32216 0.001653 0.001796 -0.008959 16.54736 9.55621 2.33342 0.001975 -0.001124 -0.003442 5.46256 3.15381 4.57648 -0.010587 -0.002933 -0.031191 4.06902 5.55323 4.55330 0.006391 0.005026 0.002659 2.68497 3.15294 4.57517 0.008672 0.005520 0.005232 12.38453 5.55119 4.56954 0.002639 0.002851 -0.012762 6.84589 0.75623 4.58720 0.004109 0.005073 -0.009168 11.00241 7.95748 4.58141 0.003076 0.005348 -0.014682 4.07369 0.75950 4.58292 0.000248 -0.002043 -0.008956 13.77436 7.96274 4.57654 -0.001105 -0.003527 -0.004774 9.62345 5.55391 4.56461 -0.003483 -0.001879 -0.016102 8.24184 3.15091 4.56919 -0.018336 0.012177 0.001502 6.84707 5.55733 4.55294 -0.002141 -0.013845 -0.001522 11.00761 3.14501 4.57802 -0.007977 0.015999 -0.009555 8.23106 7.97379 4.56076 0.004550 -0.005743 -0.013693 1.30133 0.75612 4.58709 0.000318 -0.000538 -0.014695 5.45970 7.95385 4.58764 0.000811 -0.001505 -0.015354 9.61952 0.75273 4.59043 -0.005650 0.005166 -0.010123 6.84710 3.93990 6.83865 -0.022594 0.002233 -0.058723 5.45479 1.54297 6.88684 0.013662 0.019614 -0.014589 4.05047 3.94365 6.84553 0.037450 -0.001251 -0.019534 8.23179 1.54723 6.88728 -0.000316 0.019785 -0.005730 5.45666 6.35347 6.84278 0.005491 0.000565 -0.040878 15.15455 8.75481 6.89207 0.002730 0.000236 -0.010312 13.75541 6.36034 6.84212 0.000495 0.001874 0.000482 12.38533 8.75524 6.88726 0.000140 0.010347 -0.013310 2.68024 1.54634 6.88689 0.006141 0.002997 -0.018611 12.38000 3.95036 6.87871 -0.002760 0.004971 -0.017732 11.00020 1.54861 6.89367 -0.004091 0.007194 -0.025615 9.62908 3.94812 6.86702 -0.004353 -0.013093 -0.070833 9.61781 8.75950 6.88184 -0.004839 -0.009376 -0.019551 8.24787 6.37670 6.81826 -0.006908 0.096436 -0.246489 6.84717 8.75911 6.88585 -0.001781 -0.011876 -0.019697 11.00346 6.35602 6.87969 -0.017145 -0.009574 -0.032813 8.26612 3.79315 9.45411 -1.248915 3.436777 -0.002587 8.13709 5.39960 8.74715 1.746418 2.160960 -2.767158 5.54207 4.85318 9.55700 0.568395 -0.030053 0.243815 4.71056 6.16163 9.53509 -0.010674 0.506787 0.263521 7.75907 4.92615 9.44023 -0.668846 -4.440171 1.625050 4.70762 5.24067 9.25090 -0.604850 -0.289200 -0.388439 8.65609 3.40290 10.85323 -1.242801 -1.043644 0.932243 6.34783 4.65340 11.44946 -0.744580 -1.113856 -0.078437 7.73833 4.31502 11.61331 2.186300 0.672525 1.104728 ----------------------------------------------------------------------------------- total drift: -0.000489 -0.000038 0.003330 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.1426026151 eV energy without entropy= -453.1405843235 energy(sigma->0) = -453.14192985 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 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 7.202 7.792 9 0.376 0.214 7.202 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.203 7.792 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 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.272 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.198 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.194 7.835 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 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.835 41 0.366 0.273 7.198 7.838 42 0.366 0.274 7.197 7.837 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.200 7.839 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.193 7.832 48 0.365 0.273 7.198 7.836 49 0.369 0.214 7.216 7.800 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.209 7.788 52 0.375 0.215 7.203 7.793 53 0.365 0.215 7.210 7.790 54 0.375 0.213 7.205 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 0.376 0.214 7.203 7.793 59 0.375 0.214 7.201 7.791 60 0.376 0.216 7.210 7.803 61 0.376 0.216 7.201 7.793 62 0.383 0.224 7.221 7.828 63 0.375 0.214 7.204 7.792 64 0.375 0.215 7.202 7.793 65 0.881 0.465 0.223 1.569 66 1.269 0.812 0.410 2.490 67 1.173 0.665 0.362 2.200 68 1.193 0.648 0.362 2.203 69 0.150 0.636 0.000 0.787 70 0.147 0.642 0.000 0.789 71 0.155 0.622 0.000 0.778 72 0.155 0.624 0.000 0.780 73 0.528 0.678 0.108 1.314 -------------------------------------------------- tot 29.34 21.40 462.33 513.07 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.000 -0.000 2 0.000 0.000 -0.000 -0.000 3 0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 0.000 0.000 0.000 68 0.000 0.000 0.000 0.000 69 0.000 -0.000 0.000 0.000 70 0.000 0.000 0.000 0.000 71 0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5490.350 User time (sec): 4380.402 System time (sec): 1109.948 Elapsed time (sec): 5501.753 Maximum memory used (kb): 206228. Average memory used (kb): N/A Minor page faults: 565431 Major page faults: 10 Voluntary context switches: 3344