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 2024.09.28 17:39:09 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 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 6 2.77 4 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 3 2.77 10 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.80 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 40 2.77 19 2.77 21 2.77 38 2.77 30 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 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 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 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 38 2.77 30 2.77 17 2.77 37 2.77 31 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 21 2.77 39 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 2.77 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- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 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- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 22 2.76 31 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78 27 2.78 42 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 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 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 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 39 2.77 48 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 41 2.77 19 2.77 40 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 42 2.77 38 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 2.76 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 62 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 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 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 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- 32 2.77 53 2.77 43 2.77 48 2.77 45 2.77 40 2.77 34 2.77 46 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 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.74 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 55 2.79 33 2.79 53 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.662 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 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 2.78 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 2.77 58 2.78 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 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 0.911 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 2.77 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 2.81 62 0.412 0.664 0.235- 66 2.14 61 2.75 64 2.76 63 2.76 45 2.76 41 2.77 43 2.78 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 54 2.78 53 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 61 2.77 60 2.77 38 2.80 36 2.81 41 2.81 65 0.539 0.406 0.327- 69 1.07 71 1.53 66 1.71 66 0.453 0.565 0.301- 69 0.94 65 1.71 62 2.14 49 2.74 67 0.246 0.507 0.329- 70 0.97 68 1.54 68 0.104 0.642 0.329- 70 0.96 67 1.54 69 0.448 0.507 0.323- 66 0.94 65 1.07 70 0.152 0.546 0.318- 68 0.96 67 0.97 71 0.602 0.348 0.374- 65 1.53 72 0.334 0.477 0.394- 73 0.476 0.455 0.399- 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) 0.660810100 0.663047110 0.000682010 0.411044670 0.913048500 0.000540030 0.410986860 0.663119950 0.000664640 0.160796050 0.913109910 0.000892790 0.910797140 0.412926900 0.000721220 0.911146590 0.162726810 0.001042820 0.661058320 0.412909300 0.000773160 0.161022940 0.163026290 0.000739170 0.910848360 0.913032610 0.001051900 0.910575950 0.663190910 0.000567460 0.660795180 0.912975230 0.000770560 0.160818120 0.663090420 0.000551430 0.661043430 0.162715050 0.000910380 0.411153100 0.412805590 0.000691630 0.411061530 0.162813650 0.000892870 0.160976510 0.412845280 0.000580280 0.744408690 0.745860840 0.079773870 0.744748160 0.495538610 0.079758140 0.494493550 0.746171790 0.079644100 0.994458390 0.495806090 0.079437610 0.494622960 0.995758480 0.079966800 0.244827530 0.246004510 0.079870840 0.244641530 0.996290500 0.079668910 0.995062560 0.245600280 0.079929150 0.494650310 0.495792910 0.079547590 0.244343910 0.745879690 0.079598180 0.244555990 0.495656340 0.079404000 0.994565810 0.745646490 0.079722900 0.744950560 0.245351300 0.079891750 0.744420840 0.995760250 0.080070220 0.494622820 0.245705470 0.079917680 0.994898070 0.995227190 0.080331250 0.328399950 0.328414510 0.157448230 0.077848120 0.578368800 0.156727590 0.077996410 0.328381170 0.157472950 0.827948490 0.578154900 0.157263220 0.578105570 0.078777240 0.157877320 0.577988600 0.828772380 0.157671300 0.327874810 0.079065600 0.157723390 0.827737970 0.829268270 0.157525550 0.578745210 0.578413180 0.157103090 0.579195260 0.328220100 0.157298400 0.328192200 0.578690950 0.156744550 0.828928470 0.327642880 0.157581620 0.327244330 0.830361730 0.156985570 0.077997770 0.078697580 0.157865480 0.078291910 0.828280150 0.157927350 0.828407690 0.078390350 0.157996240 0.412444310 0.410333700 0.235451280 0.411663480 0.160784320 0.237015570 0.160194570 0.410641020 0.235577320 0.661835100 0.161244640 0.237095670 0.161362450 0.661513440 0.235568800 0.910986850 0.911775000 0.237222880 0.909445570 0.662399790 0.235505750 0.661152610 0.911872190 0.237043680 0.161236370 0.161008630 0.237014890 0.910867440 0.411415030 0.236736540 0.911479020 0.161299210 0.237247990 0.662691850 0.411091990 0.236428980 0.411339850 0.912211290 0.236841560 0.411736510 0.664018410 0.234639540 0.161481830 0.912162980 0.236987050 0.661458470 0.661915260 0.236744840 0.539046040 0.406374800 0.326985560 0.453293900 0.565088140 0.300614400 0.246237550 0.507094330 0.329166350 0.104196380 0.641879450 0.328544360 0.447878780 0.507093700 0.323227900 0.151535190 0.546489870 0.318090180 0.602176210 0.347728720 0.374390760 0.334255350 0.476927630 0.394420360 0.476059180 0.454621880 0.399402010 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) 0.66081010 0.66304711 0.00068201 0.41104467 0.91304850 0.00054003 0.41098686 0.66311995 0.00066464 0.16079605 0.91310991 0.00089279 0.91079714 0.41292690 0.00072122 0.91114659 0.16272681 0.00104282 0.66105832 0.41290930 0.00077316 0.16102294 0.16302629 0.00073917 0.91084836 0.91303261 0.00105190 0.91057595 0.66319091 0.00056746 0.66079518 0.91297523 0.00077056 0.16081812 0.66309042 0.00055143 0.66104343 0.16271505 0.00091038 0.41115310 0.41280559 0.00069163 0.41106153 0.16281365 0.00089287 0.16097651 0.41284528 0.00058028 0.74440869 0.74586084 0.07977387 0.74474816 0.49553861 0.07975814 0.49449355 0.74617179 0.07964410 0.99445839 0.49580609 0.07943761 0.49462296 0.99575848 0.07996680 0.24482753 0.24600451 0.07987084 0.24464153 0.99629050 0.07966891 0.99506256 0.24560028 0.07992915 0.49465031 0.49579291 0.07954759 0.24434391 0.74587969 0.07959818 0.24455599 0.49565634 0.07940400 0.99456581 0.74564649 0.07972290 0.74495056 0.24535130 0.07989175 0.74442084 0.99576025 0.08007022 0.49462282 0.24570547 0.07991768 0.99489807 0.99522719 0.08033125 0.32839995 0.32841451 0.15744823 0.07784812 0.57836880 0.15672759 0.07799641 0.32838117 0.15747295 0.82794849 0.57815490 0.15726322 0.57810557 0.07877724 0.15787732 0.57798860 0.82877238 0.15767130 0.32787481 0.07906560 0.15772339 0.82773797 0.82926827 0.15752555 0.57874521 0.57841318 0.15710309 0.57919526 0.32822010 0.15729840 0.32819220 0.57869095 0.15674455 0.82892847 0.32764288 0.15758162 0.32724433 0.83036173 0.15698557 0.07799777 0.07869758 0.15786548 0.07829191 0.82828015 0.15792735 0.82840769 0.07839035 0.15799624 0.41244431 0.41033370 0.23545128 0.41166348 0.16078432 0.23701557 0.16019457 0.41064102 0.23557732 0.66183510 0.16124464 0.23709567 0.16136245 0.66151344 0.23556880 0.91098685 0.91177500 0.23722288 0.90944557 0.66239979 0.23550575 0.66115261 0.91187219 0.23704368 0.16123637 0.16100863 0.23701489 0.91086744 0.41141503 0.23673654 0.91147902 0.16129921 0.23724799 0.66269185 0.41109199 0.23642898 0.41133985 0.91221129 0.23684156 0.41173651 0.66401841 0.23463954 0.16148183 0.91216298 0.23698705 0.66145847 0.66191526 0.23674484 0.53904604 0.40637480 0.32698556 0.45329390 0.56508814 0.30061440 0.24623755 0.50709433 0.32916635 0.10419638 0.64187945 0.32854436 0.44787878 0.50709370 0.32322790 0.15153519 0.54648987 0.31809018 0.60217621 0.34772872 0.37439076 0.33425535 0.47692763 0.39442036 0.47605918 0.45462188 0.39940201 position of ions in cartesian coordinates (Angst): 11.00190278 6.36627095 0.01981404 9.61864868 8.76666839 0.01568917 8.23254154 6.36697032 0.01930940 6.84450793 8.76725802 0.02593770 12.38695518 3.96473265 0.02095318 11.00385802 1.56242739 0.03029644 9.61802854 3.96456367 0.02246216 2.68897302 1.56530285 0.02147467 15.15983363 8.76651582 0.03056023 13.77182868 6.36765165 0.01648608 12.38720119 8.76596488 0.02238663 5.45878229 6.36668679 0.01602037 8.23092435 1.56231447 0.02644873 6.84677969 3.96356789 0.02009352 5.45994686 1.56326118 0.02594003 4.07331713 3.96394898 0.01685853 12.38782561 7.16140999 2.31762334 11.00394072 4.75793199 2.31716634 9.61876543 7.16439559 2.31385321 13.77393558 4.76050021 2.30785417 11.00377131 9.56081127 2.32322842 4.07809159 2.36202125 2.32044055 8.23520167 9.56591948 2.31457400 12.39363077 2.35814002 2.32213460 8.23254082 4.76037366 2.31104936 6.84376239 7.16159098 2.31251912 5.45901328 4.75906238 2.30687772 15.16010409 7.15935190 2.31614254 9.61928408 2.35574943 2.32104804 13.77326499 9.56082827 2.32623302 6.84588903 2.35915001 2.32180137 16.54732575 9.55571007 2.33381657 5.46148622 3.15328387 4.57425085 4.06925228 5.55322907 4.55331452 2.68510264 3.15296375 4.57496902 12.38435358 5.55117531 4.56887586 6.84609569 0.75638254 4.58671695 11.00235879 7.95748816 4.58073157 4.07341104 0.75915123 4.58224491 13.77405377 7.96224946 4.57649718 9.62289375 5.55365519 4.56422370 8.24095079 3.15141723 4.56989792 6.84657763 5.55632221 4.55380725 11.00651787 3.14587503 4.57812615 8.23119287 7.97274836 4.56080946 1.30100943 0.75561768 4.58637297 5.45954340 7.95276199 4.58817044 9.61902531 0.75266780 4.59017186 6.84739241 3.93983395 6.84042759 5.45537113 1.54377650 6.88587399 4.05242864 3.94278469 6.84408936 8.23155037 1.54819628 6.88820109 5.45607531 6.35154536 6.84384183 15.15439755 8.75444083 6.89189685 13.75491074 6.36005568 6.84201008 12.38504934 8.75537401 6.88669065 2.68015450 1.54593022 6.88585423 12.37935361 3.95021638 6.87776750 10.99962981 1.54872023 6.89262635 9.62606516 3.94711470 6.86883214 9.61728028 8.75862989 6.88081858 8.24583340 6.37559692 6.81684459 6.84686184 8.75816604 6.88504542 11.00281684 6.35540345 6.87800863 8.22906705 3.90182243 9.49971921 8.15816106 5.42571433 8.73357340 5.54106248 4.86888466 9.56307642 4.71344084 6.16302889 9.54500611 7.77663494 4.86887861 9.39055012 4.70949416 5.24714237 9.24128696 8.60388330 3.33872996 10.87695461 6.34967938 4.57923799 11.45886280 7.79819333 4.36506852 11.60359175 -------------------------------------------------------------------------------------------------------- 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 4618 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4226808E+04 (-0.2538551E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14412.250414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005098 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740167 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403899.27326074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78660308 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00012039 eigenvalues EBANDS = 2471.56708668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.80767085 eV energy without entropy = 4226.80755046 energy(sigma->0) = 4226.80763072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4329537E+04 (-0.3929563E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14412.250414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005098 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740167 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403899.27326074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78660308 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00157478 eigenvalues EBANDS = -1857.97089343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.72885487 eV energy without entropy = -102.73042965 energy(sigma->0) = -102.72937980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3238210E+03 (-0.3024856E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14412.250414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005098 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740167 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403899.27326074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78660308 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00945362 eigenvalues EBANDS = -2181.79974980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.54983240 eV energy without entropy = -426.55928602 energy(sigma->0) = -426.55298361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8556655E+01 (-0.8449303E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14412.250414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005098 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740167 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403899.27326074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78660308 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01043804 eigenvalues EBANDS = -2190.35738970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10648788 eV energy without entropy = -435.11692592 energy(sigma->0) = -435.10996723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2898288E+00 (-0.2890920E+00) number of electron 674.0000009 magnetization 69.8671021 augmentation part 188.3147004 magnetization 53.6674100 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14412.250414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98675E+01 rms(broyden)= 0.98671E+01 rms(prec ) = 0.99449E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740167 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403899.27326074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78660308 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01045376 eigenvalues EBANDS = -2190.64723423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.39631670 eV energy without entropy = -435.40677046 energy(sigma->0) = -435.39980128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9717 total energy-change (2. order) : 0.4671987E+02 (-0.1122717E+02) number of electron 674.0000009 magnetization 67.3055313 augmentation part 199.4645350 magnetization 50.4411189 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.868877 electrons x Angstroem Tr[quadrupol] -14399.291483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022086 eV added-field ion interaction 9.939110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73368E+01 rms(broyden)= 0.73363E+01 rms(prec ) = 0.79316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8737 0.8737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.56932759 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403061.46417386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43480832 PAW double counting = 51998.77199545 -50290.71478816 entropy T*S EENTRO = 0.00746026 eigenvalues EBANDS = -2906.49887557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.67644990 eV energy without entropy = -388.68391016 energy(sigma->0) = -388.67893665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11362 total energy-change (2. order) :-0.4330259E+03 (-0.4543500E+02) number of electron 674.0000008 magnetization 65.8599161 augmentation part 181.5101852 magnetization 46.2544216 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.646082 electrons x Angstroem Tr[quadrupol] -14418.594712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.292215 eV added-field ion interaction -76.024699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15430E+02 rms(broyden)= 0.15429E+02 rms(prec ) = 0.20727E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5729 1.0162 0.1297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.33539000 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403834.01163830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.57966338 PAW double counting = 55619.07069182 -53941.80919407 entropy T*S EENTRO = 0.00284408 eigenvalues EBANDS = -2441.08786979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -821.70231682 eV energy without entropy = -821.70516090 energy(sigma->0) = -821.70326484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9928 total energy-change (2. order) : 0.3281735E+03 (-0.1021603E+02) number of electron 674.0000009 magnetization 62.9208541 augmentation part 195.1280941 magnetization 50.9166683 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.273514 electrons x Angstroem Tr[quadrupol] -14415.625520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047447 eV added-field ion interaction 29.766510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90833E+01 rms(broyden)= 0.90830E+01 rms(prec ) = 0.10165E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6051 1.3423 0.3099 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.37136651 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403674.17169451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.14643751 PAW double counting = 57498.39087798 -55844.81079179 entropy T*S EENTRO = 0.00770998 eigenvalues EBANDS = -2355.68053739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.52883564 eV energy without entropy = -493.53654562 energy(sigma->0) = -493.53140564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) : 0.5322195E+02 (-0.6686231E+01) number of electron 674.0000009 magnetization 60.1535780 augmentation part 199.0581041 magnetization 49.1925077 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.143023 electrons x Angstroem Tr[quadrupol] -14395.361823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038222 eV added-field ion interaction -33.537184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66888E+01 rms(broyden)= 0.66886E+01 rms(prec ) = 0.93012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 1.7044 0.6680 0.3513 0.1184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.07689730 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403025.46067326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.57605423 PAW double counting = 60294.05637194 -58671.29684914 entropy T*S EENTRO = -0.00970151 eigenvalues EBANDS = -2861.46678471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -440.30688909 eV energy without entropy = -440.29718757 energy(sigma->0) = -440.30365525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) : 0.6977482E+02 (-0.3681508E+01) number of electron 674.0000009 magnetization 57.9263351 augmentation part 199.8499261 magnetization 43.0281849 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.678896 electrons x Angstroem Tr[quadrupol] -14423.894868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.082461 eV added-field ion interaction -59.278478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24168E+01 rms(broyden)= 0.24166E+01 rms(prec ) = 0.30403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7194 1.7964 0.6764 0.6764 0.3278 0.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.29136466 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403713.29587967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.89566536 PAW double counting = 60824.07172906 -59196.20607842 entropy T*S EENTRO = -0.01114165 eigenvalues EBANDS = -2087.49552137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.53206596 eV energy without entropy = -370.52092431 energy(sigma->0) = -370.52835208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) :-0.2694570E+01 (-0.1521765E+01) number of electron 674.0000010 magnetization 56.3751600 augmentation part 201.2643143 magnetization 40.1491299 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.343206 electrons x Angstroem Tr[quadrupol] -14421.599020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003446 eV added-field ion interaction -12.117917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32657E+01 rms(broyden)= 0.32652E+01 rms(prec ) = 0.38793E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7080 2.1239 0.6893 0.5118 0.5118 0.1203 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.53094091 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403586.84010913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16893498 PAW double counting = 61403.27817002 -59780.30018990 entropy T*S EENTRO = -0.00989752 eigenvalues EBANDS = -2258.27228104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.22663560 eV energy without entropy = -373.21673808 energy(sigma->0) = -373.22333643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10058 total energy-change (2. order) : 0.1705369E+01 (-0.4099782E+00) number of electron 674.0000010 magnetization 55.2519246 augmentation part 201.2254512 magnetization 37.7227313 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.194399 electrons x Angstroem Tr[quadrupol] -14420.608865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001106 eV added-field ion interaction 8.023858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23034E+01 rms(broyden)= 0.23033E+01 rms(prec ) = 0.29668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6538 2.1568 0.6581 0.5168 0.5168 0.1202 0.3038 0.3038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.67505641 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403562.92438119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82780061 PAW double counting = 61987.07312755 -60369.60289496 entropy T*S EENTRO = 0.00729278 eigenvalues EBANDS = -2294.79506422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.52126696 eV energy without entropy = -371.52855974 energy(sigma->0) = -371.52369789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10135 total energy-change (2. order) :-0.1631818E+01 (-0.2428174E+00) number of electron 674.0000010 magnetization 53.9262217 augmentation part 201.0170841 magnetization 38.5225548 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.216157 electrons x Angstroem Tr[quadrupol] -14416.869926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001367 eV added-field ion interaction 8.276993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15064E+01 rms(broyden)= 0.15063E+01 rms(prec ) = 0.16254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6594 2.0913 0.6415 0.6415 0.5950 0.5950 0.1202 0.2952 0.2952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.92792922 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403505.11469659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.54007961 PAW double counting = 62186.47250304 -60571.00328429 entropy T*S EENTRO = -0.00999746 eigenvalues EBANDS = -2349.18341501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.15308542 eV energy without entropy = -373.14308796 energy(sigma->0) = -373.14975293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.4103496E+01 (-0.1539013E+00) number of electron 674.0000009 magnetization 52.8642712 augmentation part 200.8741431 magnetization 36.9472707 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.170331 electrons x Angstroem Tr[quadrupol] -14413.640893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000849 eV added-field ion interaction 5.505850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14076E+01 rms(broyden)= 0.14076E+01 rms(prec ) = 0.15816E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6415 2.0035 0.8364 0.8364 0.5511 0.5511 0.1202 0.3253 0.3253 0.2243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.15730441 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403455.38468361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.46009162 PAW double counting = 62069.80470267 -60452.39745876 entropy T*S EENTRO = 0.00070724 eigenvalues EBANDS = -2399.11504075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.25658112 eV energy without entropy = -377.25728835 energy(sigma->0) = -377.25681686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) :-0.2280093E+01 (-0.8864542E-01) number of electron 674.0000009 magnetization 50.4240187 augmentation part 200.7649189 magnetization 34.3861161 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.135650 electrons x Angstroem Tr[quadrupol] -14413.411021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction 3.170621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11429E+01 rms(broyden)= 0.11429E+01 rms(prec ) = 0.13300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6867 1.9130 1.2058 1.2058 0.5282 0.5282 0.4759 0.1202 0.3736 0.3072 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.82238581 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403456.95435660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.80058675 PAW double counting = 61916.01099639 -60295.93016958 entropy T*S EENTRO = -0.00430268 eigenvalues EBANDS = -2398.49961004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53667389 eV energy without entropy = -379.53237122 energy(sigma->0) = -379.53523967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11645 total energy-change (2. order) :-0.7614261E+01 (-0.2434190E+00) number of electron 674.0000009 magnetization 47.4164300 augmentation part 200.4529248 magnetization 32.3138606 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.218694 electrons x Angstroem Tr[quadrupol] -14412.824492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001399 eV added-field ion interaction 2.501645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12432E+01 rms(broyden)= 0.12432E+01 rms(prec ) = 0.13975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7148 1.9684 1.4270 1.4270 0.5511 0.5511 0.6691 0.1202 0.3702 0.2867 0.2867 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15254947 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403466.33666940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.72810204 PAW double counting = 61900.82155804 -60279.10830411 entropy T*S EENTRO = -0.00623498 eigenvalues EBANDS = -2392.61973231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.15093518 eV energy without entropy = -387.14470020 energy(sigma->0) = -387.14885685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11190 total energy-change (2. order) :-0.4038029E+01 (-0.1730462E+00) number of electron 674.0000009 magnetization 45.9046034 augmentation part 200.2911276 magnetization 31.1613492 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.342195 electrons x Angstroem Tr[quadrupol] -14412.212336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003426 eV added-field ion interaction 1.872417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89282E+00 rms(broyden)= 0.89280E+00 rms(prec ) = 0.10189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7145 2.0271 1.7376 1.1115 0.8448 0.5765 0.5765 0.4642 0.1202 0.3201 0.3201 0.2762 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.52129505 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403468.27352517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.83882447 PAW double counting = 61994.56211287 -60373.04905644 entropy T*S EENTRO = -0.00772906 eigenvalues EBANDS = -2390.99868185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.18896407 eV energy without entropy = -391.18123501 energy(sigma->0) = -391.18638772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) :-0.2377658E+01 (-0.4132802E-01) number of electron 674.0000009 magnetization 44.4365190 augmentation part 200.2964937 magnetization 30.0360262 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.281171 electrons x Angstroem Tr[quadrupol] -14412.125837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002313 eV added-field ion interaction 9.927578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93235E+00 rms(broyden)= 0.93234E+00 rms(prec ) = 0.11121E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7123 2.0324 2.0324 0.9179 0.9179 0.5927 0.5927 0.5455 0.1202 0.3840 0.3840 0.3028 0.2355 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.57756883 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403462.09547287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.11530716 PAW double counting = 61977.37065256 -60355.89938243 entropy T*S EENTRO = -0.01377843 eigenvalues EBANDS = -2405.83931337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.56662249 eV energy without entropy = -393.55284407 energy(sigma->0) = -393.56202968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.1800899E+01 (-0.3895111E-01) number of electron 674.0000009 magnetization 42.0187094 augmentation part 200.2865310 magnetization 28.2770213 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.239213 electrons x Angstroem Tr[quadrupol] -14412.294443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001674 eV added-field ion interaction 10.587297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86962E+00 rms(broyden)= 0.86962E+00 rms(prec ) = 0.10385E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 2.1782 2.1782 1.1070 1.1070 0.5572 0.5572 0.6488 0.6488 0.1202 0.3748 0.3025 0.2765 0.2446 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.23792619 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403463.34715662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.92583064 PAW double counting = 61922.61142577 -60300.78273594 entropy T*S EENTRO = -0.01725678 eigenvalues EBANDS = -2406.21335099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.36752166 eV energy without entropy = -395.35026488 energy(sigma->0) = -395.36176940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11589 total energy-change (2. order) :-0.2499357E+01 (-0.6636580E-01) number of electron 674.0000009 magnetization 38.7355914 augmentation part 200.2610299 magnetization 26.0143202 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.233097 electrons x Angstroem Tr[quadrupol] -14412.978620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001590 eV added-field ion interaction 11.707570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74968E+00 rms(broyden)= 0.74967E+00 rms(prec ) = 0.84717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7688 2.7108 2.0680 1.2650 1.2650 0.5550 0.5550 0.7224 0.6408 0.1202 0.3739 0.2969 0.2741 0.2741 0.2006 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.35828430 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403474.27404013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.10809320 PAW double counting = 61852.77822504 -60230.51183073 entropy T*S EENTRO = -0.01084973 eigenvalues EBANDS = -2397.53255690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.86687889 eV energy without entropy = -397.85602915 energy(sigma->0) = -397.86326231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12017 total energy-change (2. order) :-0.3021490E+01 (-0.8080300E-01) number of electron 674.0000009 magnetization 34.7660877 augmentation part 200.2606180 magnetization 23.2229405 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.240538 electrons x Angstroem Tr[quadrupol] -14413.375563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001693 eV added-field ion interaction 11.363601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58389E+00 rms(broyden)= 0.58389E+00 rms(prec ) = 0.62605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8198 3.1942 2.2352 1.4212 1.4212 0.5603 0.5603 0.7199 0.7199 0.5130 0.1202 0.3491 0.3491 0.3038 0.2443 0.1990 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.01421147 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403483.93976822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.81881939 PAW double counting = 61770.14116140 -60147.41151155 entropy T*S EENTRO = -0.01284492 eigenvalues EBANDS = -2388.71623233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.88836869 eV energy without entropy = -400.87552377 energy(sigma->0) = -400.88408705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12232 total energy-change (2. order) :-0.3704492E+01 (-0.8322325E-01) number of electron 674.0000009 magnetization 28.8837469 augmentation part 200.2027971 magnetization 18.6767841 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.184104 electrons x Angstroem Tr[quadrupol] -14413.862553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000992 eV added-field ion interaction 8.148248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55461E+00 rms(broyden)= 0.55460E+00 rms(prec ) = 0.59880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9021 4.4605 2.3043 1.5787 1.5787 0.7852 0.7852 0.5635 0.5635 0.4850 0.4850 0.1202 0.3719 0.3026 0.3026 0.2482 0.2007 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.79956037 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403494.80008696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.88980226 PAW double counting = 61670.20836345 -60046.80099515 entropy T*S EENTRO = -0.01400474 eigenvalues EBANDS = -2376.09329576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.59286047 eV energy without entropy = -404.57885573 energy(sigma->0) = -404.58819222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13060 total energy-change (2. order) :-0.4019977E+01 (-0.1405600E+00) number of electron 674.0000009 magnetization 24.4975901 augmentation part 200.0564765 magnetization 16.3950240 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.052378 electrons x Angstroem Tr[quadrupol] -14415.107961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 1.224264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51296E+00 rms(broyden)= 0.51295E+00 rms(prec ) = 0.55805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9273 5.2457 2.2870 1.6371 1.6371 0.8179 0.8179 0.5630 0.5630 0.5471 0.5471 0.1202 0.3710 0.3015 0.3015 0.2931 0.2416 0.2011 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.87648726 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403518.41761427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71943684 PAW double counting = 61544.55019633 -59920.26099873 entropy T*S EENTRO = -0.02132657 eigenvalues EBANDS = -2347.27681485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.61283794 eV energy without entropy = -408.59151137 energy(sigma->0) = -408.60572908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12276 total energy-change (2. order) :-0.2198253E+01 (-0.7457195E-01) number of electron 674.0000009 magnetization 23.1977566 augmentation part 199.9833806 magnetization 17.0300409 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.112917 electrons x Angstroem Tr[quadrupol] -14416.792081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction -1.628557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51865E+00 rms(broyden)= 0.51864E+00 rms(prec ) = 0.55632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 5.3275 2.2919 1.6482 1.6482 0.8125 0.8125 0.5630 0.5630 0.5482 0.5482 0.1202 0.3750 0.3010 0.3010 0.2950 0.2401 0.2018 0.1983 0.1032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.02337398 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403542.29526237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.97850548 PAW double counting = 61479.51018495 -59854.95984058 entropy T*S EENTRO = -0.02992886 eigenvalues EBANDS = -2321.25591946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81109080 eV energy without entropy = -410.78116194 energy(sigma->0) = -410.80111451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10606 total energy-change (2. order) :-0.5410639E+00 (-0.7888625E-02) number of electron 674.0000009 magnetization 24.1745064 augmentation part 199.9592841 magnetization 18.6689506 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.171342 electrons x Angstroem Tr[quadrupol] -14417.352086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000859 eV added-field ion interaction -4.004876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49886E+00 rms(broyden)= 0.49885E+00 rms(prec ) = 0.52507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8715 5.2162 2.2548 1.6208 1.6208 0.5116 0.8406 0.8406 0.5624 0.5624 0.5680 0.5680 0.1202 0.3742 0.3148 0.3148 0.2978 0.2428 0.2052 0.1970 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64656865 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403551.21990286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50905608 PAW double counting = 61460.77783638 -59836.19692499 entropy T*S EENTRO = -0.03068798 eigenvalues EBANDS = -2310.05589602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35215467 eV energy without entropy = -411.32146669 energy(sigma->0) = -411.34192534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10243 total energy-change (2. order) : 0.1641679E+00 (-0.2714350E-02) number of electron 674.0000009 magnetization 26.3689489 augmentation part 199.9797469 magnetization 20.2888815 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.129653 electrons x Angstroem Tr[quadrupol] -14416.944630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000492 eV added-field ion interaction -1.869942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49726E+00 rms(broyden)= 0.49726E+00 rms(prec ) = 0.53025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 5.3015 2.1851 1.5235 1.5936 1.5936 0.8828 0.8828 0.5614 0.5614 0.5976 0.5976 0.4239 0.1202 0.3395 0.3395 0.2991 0.2704 0.2465 0.2000 0.2000 0.1812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.78187024 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403544.39910013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64273468 PAW double counting = 61478.13939033 -59853.61854081 entropy T*S EENTRO = -0.03001321 eigenvalues EBANDS = -2318.92212394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18798678 eV energy without entropy = -411.15797357 energy(sigma->0) = -411.17798238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11531 total energy-change (2. order) : 0.5158769E+00 (-0.1006104E-01) number of electron 674.0000009 magnetization 29.5139912 augmentation part 200.0206706 magnetization 22.0750166 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.049784 electrons x Angstroem Tr[quadrupol] -14416.084412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -0.420943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45262E+00 rms(broyden)= 0.45261E+00 rms(prec ) = 0.47709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0212 5.8914 3.5832 2.1400 1.5967 1.5967 1.0421 1.0421 0.5612 0.5612 0.6930 0.6930 0.5377 0.1202 0.3556 0.3556 0.3155 0.3080 0.2553 0.2431 0.1999 0.1999 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.23128829 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403531.65445329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.16720918 PAW double counting = 61519.02890112 -59894.67322296 entropy T*S EENTRO = -0.02166943 eigenvalues EBANDS = -2332.96795889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.67210991 eV energy without entropy = -410.65044049 energy(sigma->0) = -410.66488677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12802 total energy-change (2. order) :-0.2855793E+00 (-0.1717143E-01) number of electron 674.0000009 magnetization 32.7622989 augmentation part 200.0309375 magnetization 23.7194130 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.010864 electrons x Angstroem Tr[quadrupol] -14415.488826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.059443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51144E+00 rms(broyden)= 0.51143E+00 rms(prec ) = 0.51796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0627 5.8208 5.2146 2.1713 1.5904 1.5904 1.1012 1.1012 0.5613 0.5613 0.6992 0.6992 0.4946 0.1202 0.4043 0.3314 0.3314 0.2927 0.2927 0.2448 0.2448 0.1999 0.1999 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71174295 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403524.48085452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.28578565 PAW double counting = 61533.57322112 -59909.16825673 entropy T*S EENTRO = -0.00947254 eigenvalues EBANDS = -2341.08765119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.95768920 eV energy without entropy = -410.94821666 energy(sigma->0) = -410.95453168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11269 total energy-change (2. order) : 0.1297171E+00 (-0.7773425E-02) number of electron 674.0000009 magnetization 22.1750859 augmentation part 200.0380060 magnetization 12.2155962 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.069270 electrons x Angstroem Tr[quadrupol] -14414.654560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000140 eV added-field ion interaction 1.619089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62982E+00 rms(broyden)= 0.62981E+00 rms(prec ) = 0.64252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0030 7.2252 2.1451 1.6291 1.6291 1.6438 1.6438 1.0903 1.0903 0.5614 0.5614 0.7011 0.7011 0.5771 0.1202 0.4061 0.3375 0.3375 0.3023 0.3023 0.2504 0.2430 0.1999 0.1999 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27125233 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403513.88829536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.71261403 PAW double counting = 61547.28216343 -59922.82854039 entropy T*S EENTRO = -0.00807895 eigenvalues EBANDS = -2353.58688324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82797207 eV energy without entropy = -410.81989313 energy(sigma->0) = -410.82527909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14675 total energy-change (2. order) :-0.1282372E+01 (-0.7384623E-01) number of electron 674.0000009 magnetization 15.1209816 augmentation part 199.9732035 magnetization 9.1845089 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.230162 electrons x Angstroem Tr[quadrupol] -14418.251001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001550 eV added-field ion interaction -6.753119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59645E+00 rms(broyden)= 0.59642E+00 rms(prec ) = 0.61451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1271 9.7838 2.1454 2.1454 2.1527 1.7299 1.7299 1.0828 1.0828 0.5614 0.5614 0.7083 0.7083 0.5119 0.5119 0.1202 0.3485 0.3485 0.3081 0.3081 0.2653 0.2495 0.2399 0.1999 0.1999 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.89763446 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403563.65657794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10324440 PAW double counting = 61457.43763221 -59832.84394534 entropy T*S EENTRO = -0.03043911 eigenvalues EBANDS = -2295.23568889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.11034414 eV energy without entropy = -412.07990503 energy(sigma->0) = -412.10019777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14062 total energy-change (2. order) :-0.4962524E+00 (-0.3520989E-01) number of electron 674.0000009 magnetization 6.3081557 augmentation part 199.8943481 magnetization 3.6878327 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.422364 electrons x Angstroem Tr[quadrupol] -14420.811160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005219 eV added-field ion interaction -8.611956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67337E+00 rms(broyden)= 0.67334E+00 rms(prec ) = 0.69555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 13.4715 2.3357 2.3357 2.1317 1.7799 1.7799 1.0702 1.0702 0.5614 0.5614 0.7123 0.7123 0.5438 0.5438 0.1202 0.3545 0.3545 0.3340 0.3002 0.3002 0.2514 0.2418 0.1999 0.1999 0.1736 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.03512871 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403594.57656032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61296450 PAW double counting = 61394.30818503 -59769.68441229 entropy T*S EENTRO = -0.00943688 eigenvalues EBANDS = -2262.51026132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.60659650 eV energy without entropy = -412.59715961 energy(sigma->0) = -412.60345087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13712 total energy-change (2. order) :-0.1084705E+01 (-0.3397803E-01) number of electron 674.0000009 magnetization 5.4548558 augmentation part 199.8793124 magnetization 4.4354021 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.606103 electrons x Angstroem Tr[quadrupol] -14423.094106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010747 eV added-field ion interaction -14.166750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41526E+00 rms(broyden)= 0.41524E+00 rms(prec ) = 0.43015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2256 13.7970 2.3556 2.3556 2.1346 1.7777 1.7777 1.0568 1.0568 0.5614 0.5614 0.6951 0.6951 0.5387 0.5387 0.1202 0.3722 0.3423 0.3423 0.3006 0.3006 0.2530 0.2415 0.1999 0.1999 0.1735 0.1710 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.47480631 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403617.06143647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50847970 PAW double counting = 61330.44396411 -59706.00361292 entropy T*S EENTRO = 0.01321336 eigenvalues EBANDS = -2234.28451165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69130151 eV energy without entropy = -413.70451487 energy(sigma->0) = -413.69570596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10440 total energy-change (2. order) :-0.4963983E+00 (-0.1538941E-02) number of electron 674.0000009 magnetization 4.3375759 augmentation part 199.9169938 magnetization 3.4586732 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.610597 electrons x Angstroem Tr[quadrupol] -14423.125742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010907 eV added-field ion interaction -14.271812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36458E+00 rms(broyden)= 0.36458E+00 rms(prec ) = 0.37645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 15.3590 2.4250 2.4250 2.0567 1.8270 1.8270 1.0768 1.0768 0.7321 0.7321 0.5612 0.5612 0.6347 0.6347 0.6028 0.6028 0.1202 0.3568 0.3568 0.3156 0.3075 0.2950 0.2501 0.2420 0.1999 0.1999 0.1741 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.36958456 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403612.14181276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98684820 PAW double counting = 61330.10002109 -59705.79955684 entropy T*S EENTRO = 0.00766434 eigenvalues EBANDS = -2238.92824446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.18769980 eV energy without entropy = -414.19536415 energy(sigma->0) = -414.19025458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11830 total energy-change (2. order) :-0.3957919E+00 (-0.4913766E-02) number of electron 674.0000009 magnetization 3.0300440 augmentation part 199.9771409 magnetization 2.4272500 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.592222 electrons x Angstroem Tr[quadrupol] -14422.360188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010261 eV added-field ion interaction -33.278947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36671E+00 rms(broyden)= 0.36671E+00 rms(prec ) = 0.41319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 17.8094 2.4826 2.4826 2.0005 2.0005 1.6646 1.2160 1.2160 0.8907 0.8907 0.5613 0.5613 0.6836 0.6836 0.5737 0.5737 0.1202 0.3573 0.3573 0.3176 0.3176 0.2982 0.2755 0.2489 0.2419 0.1999 0.1999 0.1741 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.36309648 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403603.56089494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56824778 PAW double counting = 61356.05471144 -59732.36026596 entropy T*S EENTRO = 0.00276877 eigenvalues EBANDS = -2227.86895133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58349170 eV energy without entropy = -414.58626047 energy(sigma->0) = -414.58441462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11706 total energy-change (2. order) :-0.9517342E-01 (-0.4480875E-02) number of electron 674.0000009 magnetization 2.5019395 augmentation part 200.0488204 magnetization 2.1801126 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.595683 electrons x Angstroem Tr[quadrupol] -14421.839091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010381 eV added-field ion interaction -42.359935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27738E+00 rms(broyden)= 0.27737E+00 rms(prec ) = 0.31218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 19.7484 2.4577 2.4577 2.2138 2.2138 1.3459 1.3459 1.3682 0.9554 0.9554 0.5614 0.5614 0.6699 0.6699 0.5501 0.5501 0.5004 0.1202 0.3641 0.3353 0.3353 0.2974 0.2974 0.2505 0.2430 0.2381 0.1999 0.1999 0.1741 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.28198774 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403589.00354977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24383496 PAW double counting = 61405.31759574 -59782.62034377 entropy T*S EENTRO = 0.00044776 eigenvalues EBANDS = -2232.11643384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67866512 eV energy without entropy = -414.67911288 energy(sigma->0) = -414.67881438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) :-0.2938370E+00 (-0.2084193E-02) number of electron 674.0000009 magnetization 2.1089359 augmentation part 200.0849611 magnetization 1.8805789 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.596838 electrons x Angstroem Tr[quadrupol] -14421.490835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010421 eV added-field ion interaction -44.222796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22706E+00 rms(broyden)= 0.22706E+00 rms(prec ) = 0.24594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4496 21.6422 2.4014 2.4014 2.3202 2.3202 1.4455 1.4455 1.3366 0.9900 0.9900 0.5614 0.5614 0.6373 0.6373 0.6144 0.6144 0.5612 0.1202 0.3692 0.3365 0.3365 0.2964 0.2964 0.2861 0.2495 0.2419 0.1999 0.1999 0.1741 0.1847 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.41908683 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403574.77804830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78473658 PAW double counting = 61430.64270969 -59808.46923992 entropy T*S EENTRO = 0.00024343 eigenvalues EBANDS = -2243.78978652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97250213 eV energy without entropy = -414.97274556 energy(sigma->0) = -414.97258328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10521 total energy-change (2. order) :-0.2307122E+00 (-0.1240424E-02) number of electron 674.0000009 magnetization 1.7312209 augmentation part 200.1062396 magnetization 1.5547765 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.588791 electrons x Angstroem Tr[quadrupol] -14421.180221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010142 eV added-field ion interaction -45.383269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18365E+00 rms(broyden)= 0.18365E+00 rms(prec ) = 0.19954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 22.9122 2.3462 2.3462 2.2839 2.2839 1.5087 1.5087 1.4494 1.0360 1.0360 0.5614 0.5614 0.6362 0.6362 0.6227 0.6227 0.5827 0.1202 0.4175 0.3625 0.3625 0.3124 0.3124 0.2947 0.2600 0.2493 0.2417 0.1999 0.1999 0.1741 0.1659 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.25889284 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403561.85382587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43895450 PAW double counting = 61435.78078013 -59813.83461951 entropy T*S EENTRO = -0.00070275 eigenvalues EBANDS = -2255.21048969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20321429 eV energy without entropy = -415.20251155 energy(sigma->0) = -415.20298004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) :-0.1525254E+00 (-0.6575881E-03) number of electron 674.0000009 magnetization 1.4615389 augmentation part 200.1181438 magnetization 1.3576402 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.573142 electrons x Angstroem Tr[quadrupol] -14421.007290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009610 eV added-field ion interaction -44.177044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17621E+00 rms(broyden)= 0.17621E+00 rms(prec ) = 0.20117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 23.4797 2.2667 2.2667 2.3033 2.3033 1.6411 1.4976 1.4976 1.1355 1.1355 0.7313 0.7313 0.5613 0.5613 0.6164 0.6164 0.5639 0.5639 0.1202 0.3854 0.3414 0.3414 0.3319 0.2958 0.2958 0.2500 0.2425 0.2425 0.1999 0.1999 0.1741 0.1666 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.46564903 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403552.05654632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21373048 PAW double counting = 61428.26618401 -59806.33839710 entropy T*S EENTRO = -0.00055781 eigenvalues EBANDS = -2266.12359802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35573966 eV energy without entropy = -415.35518186 energy(sigma->0) = -415.35555373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10790 total energy-change (2. order) :-0.6411439E-01 (-0.8034784E-03) number of electron 674.0000009 magnetization 1.5608601 augmentation part 200.1334364 magnetization 1.4947423 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.540719 electrons x Angstroem Tr[quadrupol] -14420.671653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008554 eV added-field ion interaction -38.451348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12783E+00 rms(broyden)= 0.12782E+00 rms(prec ) = 0.14303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 23.3617 2.4767 2.4767 2.2241 2.2241 1.8314 1.4347 1.4347 1.1297 1.1297 0.5613 0.5613 0.7326 0.7326 0.7084 0.7084 0.5683 0.5683 0.4305 0.1202 0.3787 0.3339 0.3339 0.2983 0.2955 0.2955 0.2496 0.2437 0.2412 0.1999 0.1999 0.1741 0.1665 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.19240253 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403534.16637150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01571383 PAW double counting = 61430.40352438 -59808.58284780 entropy T*S EENTRO = -0.00145660 eigenvalues EBANDS = -2289.49861496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41985405 eV energy without entropy = -415.41839746 energy(sigma->0) = -415.41936852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10643 total energy-change (2. order) :-0.1572563E+00 (-0.4960670E-03) number of electron 674.0000009 magnetization 1.7149865 augmentation part 200.1419761 magnetization 1.6072510 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.506294 electrons x Angstroem Tr[quadrupol] -14420.199896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007499 eV added-field ion interaction -34.492737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10244E+00 rms(broyden)= 0.10244E+00 rms(prec ) = 0.11365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 23.3071 2.6349 2.6349 2.1996 2.1996 1.9411 1.4372 1.4372 1.0861 1.0861 0.8585 0.8585 0.5614 0.5614 0.7047 0.7047 0.5651 0.5651 0.4774 0.1202 0.3731 0.3301 0.3301 0.3239 0.3239 0.2985 0.2895 0.2499 0.2417 0.2398 0.1999 0.1999 0.1741 0.1665 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.15206714 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403517.20575487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76818819 PAW double counting = 61436.03285546 -59814.26476345 entropy T*S EENTRO = -0.00177979 eigenvalues EBANDS = -2310.27571913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57711037 eV energy without entropy = -415.57533058 energy(sigma->0) = -415.57651711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10964 total energy-change (2. order) :-0.9734937E-01 (-0.4467353E-03) number of electron 674.0000009 magnetization 1.8007347 augmentation part 200.1545942 magnetization 1.6400560 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.464195 electrons x Angstroem Tr[quadrupol] -14419.568251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006304 eV added-field ion interaction -30.239623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88073E-01 rms(broyden)= 0.88072E-01 rms(prec ) = 0.97969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4186 23.3525 2.8438 2.8438 2.1959 2.1959 2.0387 1.4600 1.4600 1.0923 1.0923 0.9731 0.9731 0.5614 0.5614 0.7056 0.7056 0.5730 0.5730 0.5107 0.4093 0.4093 0.1202 0.3405 0.3405 0.3159 0.2964 0.2964 0.2498 0.2428 0.2418 0.1999 0.1999 0.1741 0.1912 0.1665 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.40637651 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403496.63149736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58382269 PAW double counting = 61441.51004534 -59819.77906711 entropy T*S EENTRO = -0.00173340 eigenvalues EBANDS = -2334.98020248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67445974 eV energy without entropy = -415.67272634 energy(sigma->0) = -415.67388194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11796 total energy-change (2. order) :-0.7668712E-01 (-0.6906236E-03) number of electron 674.0000009 magnetization 1.7276485 augmentation part 200.1756134 magnetization 1.5190788 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.401698 electrons x Angstroem Tr[quadrupol] -14418.567224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004721 eV added-field ion interaction -24.969831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67121E-01 rms(broyden)= 0.67119E-01 rms(prec ) = 0.74177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 23.4194 3.0931 3.0931 2.2119 2.2119 2.0515 1.4723 1.4723 1.1960 1.1960 1.0129 1.0129 0.5613 0.5613 0.7057 0.7057 0.5947 0.5947 0.5426 0.5266 0.1202 0.3891 0.3453 0.3453 0.3338 0.2978 0.2978 0.2915 0.2498 0.2426 0.2413 0.1999 0.1999 0.1741 0.1665 0.1643 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.67775196 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403466.18778326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38957333 PAW double counting = 61447.58133055 -59825.89619978 entropy T*S EENTRO = -0.00132212 eigenvalues EBANDS = -2370.53229361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75114687 eV energy without entropy = -415.74982475 energy(sigma->0) = -415.75070616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12205 total energy-change (2. order) :-0.6237045E-01 (-0.8376611E-03) number of electron 674.0000009 magnetization 1.4267652 augmentation part 200.2028439 magnetization 1.1997764 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.331127 electrons x Angstroem Tr[quadrupol] -14417.360281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003208 eV added-field ion interaction -19.595083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53099E-01 rms(broyden)= 0.53096E-01 rms(prec ) = 0.54278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 23.4065 3.5323 3.5323 2.2367 2.2367 1.8485 1.8485 1.4186 1.4186 1.3176 1.0413 1.0413 0.5613 0.5613 0.6534 0.6534 0.6893 0.6893 0.6224 0.6224 0.4124 0.4124 0.1202 0.3405 0.3405 0.3140 0.2987 0.2987 0.2746 0.2497 0.2429 0.2408 0.1999 0.1999 0.1741 0.1643 0.1665 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.05401253 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403431.07295666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20241088 PAW double counting = 61457.02835156 -59835.44144891 entropy T*S EENTRO = -0.00132183 eigenvalues EBANDS = -2410.80036095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81351732 eV energy without entropy = -415.81219549 energy(sigma->0) = -415.81307671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12608 total energy-change (2. order) :-0.7676143E-01 (-0.1106537E-02) number of electron 674.0000009 magnetization 1.0923746 augmentation part 200.2250956 magnetization 0.8775674 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.253883 electrons x Angstroem Tr[quadrupol] -14415.961236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001886 eV added-field ion interaction -13.509029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58743E-01 rms(broyden)= 0.58740E-01 rms(prec ) = 0.61960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4593 23.3858 5.5743 2.6298 2.2439 2.2439 2.3020 2.3020 1.3920 1.3920 1.0546 1.0546 1.0793 0.5613 0.5613 0.8040 0.6963 0.6963 0.6981 0.6118 0.6118 0.4765 0.1202 0.3800 0.3800 0.3403 0.3403 0.3095 0.2991 0.2991 0.2655 0.2498 0.2425 0.2410 0.1999 0.1999 0.1741 0.1643 0.1665 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.14138902 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403391.72644264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01933691 PAW double counting = 61469.92847214 -59848.41892478 entropy T*S EENTRO = -0.00154157 eigenvalues EBANDS = -2456.05036390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89027875 eV energy without entropy = -415.88873718 energy(sigma->0) = -415.88976489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11870 total energy-change (2. order) :-0.8630439E-01 (-0.6926936E-03) number of electron 674.0000009 magnetization 0.5509836 augmentation part 200.2352866 magnetization 0.3709473 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.202979 electrons x Angstroem Tr[quadrupol] -14414.945730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001205 eV added-field ion interaction -10.194867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54459E-01 rms(broyden)= 0.54457E-01 rms(prec ) = 0.57166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 23.6705 6.7676 2.4927 2.4870 2.4870 2.2463 2.2463 1.4085 1.4085 1.1087 1.1087 1.0060 1.0060 0.5613 0.5613 0.7165 0.7165 0.6276 0.6276 0.6128 0.6128 0.4143 0.4143 0.1202 0.3425 0.3425 0.3174 0.3003 0.3003 0.2928 0.2544 0.2495 0.2429 0.2405 0.1999 0.1999 0.1741 0.1643 0.1665 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.45623121 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403365.43640447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87718060 PAW double counting = 61479.49060376 -59858.00904158 entropy T*S EENTRO = -0.00163252 eigenvalues EBANDS = -2485.57131620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97658314 eV energy without entropy = -415.97495062 energy(sigma->0) = -415.97603897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11243 total energy-change (2. order) :-0.7935875E-01 (-0.4037033E-03) number of electron 674.0000009 magnetization 0.1651179 augmentation part 200.2364873 magnetization 0.0913490 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.199829 electrons x Angstroem Tr[quadrupol] -14414.652228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001168 eV added-field ion interaction -9.440447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41107E-01 rms(broyden)= 0.41107E-01 rms(prec ) = 0.43758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 23.9428 6.8799 2.6579 2.6579 2.4363 2.2458 2.2458 1.4371 1.4371 1.2628 1.2628 0.9991 0.9991 0.5613 0.5613 0.7338 0.7338 0.6432 0.6432 0.6151 0.6151 0.5119 0.1202 0.3954 0.3954 0.3414 0.3414 0.3122 0.2989 0.2989 0.2866 0.1999 0.1999 0.2508 0.2487 0.2408 0.2427 0.1741 0.1643 0.1664 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.21068864 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403358.46914452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79293439 PAW double counting = 61481.40079828 -59859.92212981 entropy T*S EENTRO = -0.00205773 eigenvalues EBANDS = -2493.28482721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05594189 eV energy without entropy = -416.05388416 energy(sigma->0) = -416.05525598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11282 total energy-change (2. order) :-0.4398184E-01 (-0.3392228E-03) number of electron 674.0000009 magnetization 0.0199216 augmentation part 200.2304552 magnetization 0.0311329 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.214631 electrons x Angstroem Tr[quadrupol] -14414.712244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001348 eV added-field ion interaction -9.499318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27259E-01 rms(broyden)= 0.27258E-01 rms(prec ) = 0.29251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 24.1191 7.4094 2.8616 2.8616 2.2469 2.2469 1.9506 1.9506 1.4433 1.4433 1.2332 1.0221 1.0221 0.8377 0.8377 0.5613 0.5613 0.6487 0.6487 0.6266 0.6266 0.5725 0.1202 0.4159 0.4159 0.3424 0.3424 0.3492 0.3173 0.2981 0.2981 0.2796 0.1999 0.1999 0.2502 0.2405 0.2430 0.2470 0.1741 0.1643 0.1664 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.15163781 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403361.19187939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77600472 PAW double counting = 61477.19010716 -59855.65898798 entropy T*S EENTRO = -0.00193463 eigenvalues EBANDS = -2490.58266749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09992373 eV energy without entropy = -416.09798910 energy(sigma->0) = -416.09927886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11754 total energy-change (2. order) :-0.5506366E-01 (-0.4524602E-03) number of electron 674.0000009 magnetization -0.0050111 augmentation part 200.2181944 magnetization 0.0322899 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.221796 electrons x Angstroem Tr[quadrupol] -14414.629715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001439 eV added-field ion interaction -9.154699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17997E-01 rms(broyden)= 0.17996E-01 rms(prec ) = 0.20340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5301 24.2870 8.7189 2.9522 2.9522 2.2461 2.2461 2.1856 2.1856 1.4243 1.4243 1.2190 1.0224 1.0224 0.9454 0.9454 0.5613 0.5613 0.6505 0.6505 0.6346 0.6346 0.5718 0.5718 0.1202 0.4040 0.4040 0.3429 0.3429 0.3303 0.3083 0.2991 0.2991 0.2777 0.1999 0.1999 0.2501 0.2406 0.2431 0.2460 0.1741 0.1643 0.1664 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.49616585 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403361.79511694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75366164 PAW double counting = 61472.20400297 -59850.57068936 entropy T*S EENTRO = -0.00174688 eigenvalues EBANDS = -2490.45906075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15498739 eV energy without entropy = -416.15324051 energy(sigma->0) = -416.15440510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11313 total energy-change (2. order) :-0.4698776E-01 (-0.2143286E-03) number of electron 674.0000009 magnetization -0.0823946 augmentation part 200.2122666 magnetization -0.0516075 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.224265 electrons x Angstroem Tr[quadrupol] -14414.490626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001471 eV added-field ion interaction -8.587476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14342E-01 rms(broyden)= 0.14342E-01 rms(prec ) = 0.15684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5414 24.4838 9.6202 3.0658 3.0658 2.2450 2.2450 2.2040 2.2040 1.4173 1.4173 1.3212 1.0154 1.0154 1.0044 1.0044 0.5613 0.5613 0.6581 0.6581 0.6420 0.6420 0.6073 0.6073 0.4106 0.4106 0.1202 0.3823 0.3415 0.3415 0.3163 0.3036 0.3036 0.2958 0.2764 0.1999 0.1999 0.2499 0.2407 0.2429 0.2461 0.1741 0.1643 0.1664 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.06335595 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403359.98570275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71525460 PAW double counting = 61472.20472707 -59850.55513388 entropy T*S EENTRO = -0.00187304 eigenvalues EBANDS = -2492.86039917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20197515 eV energy without entropy = -416.20010211 energy(sigma->0) = -416.20135081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10965 total energy-change (2. order) :-0.3868008E-01 (-0.9402257E-04) number of electron 674.0000009 magnetization -0.1890689 augmentation part 200.2111775 magnetization -0.1516915 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.232932 electrons x Angstroem Tr[quadrupol] -14414.485191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001587 eV added-field ion interaction -8.224370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14961E-01 rms(broyden)= 0.14960E-01 rms(prec ) = 0.17700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5750 24.6580 9.9155 2.1665 2.1665 2.7108 2.1803 2.1803 1.9265 1.3417 1.3417 1.0558 1.0558 0.9670 0.7370 0.5934 0.5934 0.6446 0.6446 0.5535 0.4261 0.4261 0.1253 0.3650 0.3423 0.3423 0.3293 0.3164 0.1739 0.1641 0.1662 0.1678 0.1994 0.2001 0.2931 0.2838 0.2675 0.2412 0.2430 0.2484 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.42634623 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403360.17014376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68076856 PAW double counting = 61471.35107966 -59849.71131000 entropy T*S EENTRO = -0.00191539 eigenvalues EBANDS = -2493.03327661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24065524 eV energy without entropy = -416.23873985 energy(sigma->0) = -416.24001677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11132 total energy-change (2. order) :-0.2465025E-01 (-0.6868929E-04) number of electron 674.0000009 magnetization -0.0927275 augmentation part 200.2072103 magnetization -0.0374565 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.255766 electrons x Angstroem Tr[quadrupol] -14414.731150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001914 eV added-field ion interaction -8.267487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12863E-01 rms(broyden)= 0.12863E-01 rms(prec ) = 0.14860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5742 24.3636 10.6802 2.1794 2.1794 2.6962 2.2925 2.2925 2.1311 1.3549 1.3549 1.0520 1.0035 1.0035 0.9412 0.6472 0.6472 0.5836 0.5836 0.5570 0.4637 0.4209 0.4209 0.1279 0.3689 0.3441 0.3441 0.1739 0.1641 0.1678 0.1662 0.1994 0.2000 0.3196 0.3098 0.2937 0.2795 0.2555 0.2412 0.2428 0.2480 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.38290301 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403366.31989760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67999702 PAW double counting = 61467.13043698 -59845.46690621 entropy T*S EENTRO = -0.00183825 eigenvalues EBANDS = -2486.88779651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26530549 eV energy without entropy = -416.26346724 energy(sigma->0) = -416.26469274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11117 total energy-change (2. order) :-0.3666463E-01 (-0.4576486E-04) number of electron 674.0000009 magnetization 0.0053233 augmentation part 200.2048254 magnetization 0.0368533 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.263266 electrons x Angstroem Tr[quadrupol] -14414.798187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002028 eV added-field ion interaction -7.724415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79807E-02 rms(broyden)= 0.79801E-02 rms(prec ) = 0.98360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5789 24.1634 11.2785 2.1821 2.1821 2.8177 2.3466 2.3466 2.3870 1.3613 1.3613 1.3667 1.0014 1.0014 0.9508 0.6892 0.6892 0.5840 0.5840 0.5748 0.5748 0.1231 0.4257 0.4257 0.3578 0.3578 0.3431 0.3431 0.1739 0.1642 0.1678 0.1662 0.1994 0.2002 0.3146 0.3100 0.2934 0.2783 0.2412 0.2427 0.2460 0.2476 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.92586106 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403367.72806136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64848286 PAW double counting = 61466.99913235 -59845.34197649 entropy T*S EENTRO = -0.00189814 eigenvalues EBANDS = -2486.02130647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30197012 eV energy without entropy = -416.30007199 energy(sigma->0) = -416.30133741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11412 total energy-change (2. order) :-0.2713055E-01 (-0.3849435E-04) number of electron 674.0000009 magnetization -0.0063129 augmentation part 200.2023754 magnetization 0.0015135 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.274540 electrons x Angstroem Tr[quadrupol] -14414.511032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002205 eV added-field ion interaction -15.427330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59163E-02 rms(broyden)= 0.59157E-02 rms(prec ) = 0.77916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5748 24.1888 11.5903 3.0609 2.1793 2.1793 2.5713 2.3359 2.3359 1.5482 1.3568 1.3568 1.0052 1.0052 0.9488 0.7006 0.7006 0.5839 0.5839 0.5666 0.5666 0.4789 0.4395 0.4395 0.1196 0.3743 0.3425 0.3425 0.1739 0.1642 0.1662 0.1678 0.1994 0.2003 0.3242 0.3196 0.3026 0.2936 0.2769 0.2489 0.2411 0.2465 0.2427 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.22276850 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403370.59689321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63027329 PAW double counting = 61466.93337996 -59845.28544641 entropy T*S EENTRO = -0.00197244 eigenvalues EBANDS = -2475.44900642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32910067 eV energy without entropy = -416.32712823 energy(sigma->0) = -416.32844319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9573 total energy-change (2. order) :-0.8976444E-02 (-0.1102851E-04) number of electron 674.0000009 magnetization -0.0252146 augmentation part 200.2021785 magnetization -0.0185183 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.283119 electrons x Angstroem Tr[quadrupol] -14414.450544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002345 eV added-field ion interaction -18.443569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45294E-02 rms(broyden)= 0.45289E-02 rms(prec ) = 0.60716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5879 24.2197 12.0753 3.5001 2.1814 2.1814 2.6857 2.3747 2.3747 1.6210 1.3529 1.3529 1.0223 1.0223 0.9726 0.9726 0.6844 0.6844 0.5803 0.5803 0.6137 0.6137 0.4272 0.4272 0.1193 0.3895 0.3693 0.3401 0.3401 0.1739 0.1642 0.1678 0.1662 0.3232 0.3133 0.1995 0.2003 0.2934 0.2880 0.2754 0.2485 0.2464 0.2407 0.2437 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.20638985 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403372.52549043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62485991 PAW double counting = 61466.02489004 -59844.38155099 entropy T*S EENTRO = -0.00199256 eigenvalues EBANDS = -2470.50297901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33807712 eV energy without entropy = -416.33608456 energy(sigma->0) = -416.33741293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9102 total energy-change (2. order) :-0.3584613E-02 (-0.8230707E-05) number of electron 674.0000009 magnetization 0.0158985 augmentation part 200.2027287 magnetization 0.0232651 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.290234 electrons x Angstroem Tr[quadrupol] -14414.512325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002464 eV added-field ion interaction -18.907098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33284E-02 rms(broyden)= 0.33280E-02 rms(prec ) = 0.37318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 14.0892 10.6128 3.4913 2.3915 1.8210 1.8210 2.0358 1.6963 1.6963 1.4402 1.0358 0.8098 0.8098 0.7486 0.6690 0.6690 0.6242 0.5554 0.5554 0.4700 0.4263 0.3755 0.3571 0.1648 0.1648 0.1730 0.1648 0.1678 0.1971 0.3175 0.3119 0.2994 0.2929 0.2823 0.2729 0.2305 0.2463 0.2463 0.2415 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.74274080 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403374.07852635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62326203 PAW double counting = 61464.96906410 -59843.32680721 entropy T*S EENTRO = -0.00197463 eigenvalues EBANDS = -2468.48721655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34166173 eV energy without entropy = -416.33968710 energy(sigma->0) = -416.34100352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7071 total energy-change (2. order) : 0.7715154E-03 (-0.2558076E-05) number of electron 674.0000009 magnetization -0.0059713 augmentation part 200.2030195 magnetization -0.0062076 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.290532 electrons x Angstroem Tr[quadrupol] -14414.526084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002469 eV added-field ion interaction -18.926495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21392E-02 rms(broyden)= 0.21389E-02 rms(prec ) = 0.24732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 14.4366 10.5067 3.9110 2.4517 1.8359 1.8359 1.9545 1.9545 1.6330 1.6330 1.0768 0.8075 0.8075 0.8131 0.8131 0.6889 0.6047 0.6047 0.5601 0.5601 0.4093 0.4093 0.3745 0.1663 0.1663 0.1647 0.1724 0.1684 0.1973 0.3391 0.3149 0.3149 0.2969 0.2826 0.2306 0.2729 0.2617 0.2410 0.2427 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.72333906 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403374.46099142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62704451 PAW double counting = 61465.28538365 -59843.64183452 entropy T*S EENTRO = -0.00195632 eigenvalues EBANDS = -2468.08967123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34089021 eV energy without entropy = -416.33893390 energy(sigma->0) = -416.34023811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7332 total energy-change (2. order) :-0.1012727E-02 (-0.2293286E-05) number of electron 674.0000009 magnetization -0.0186524 augmentation part 200.2029908 magnetization -0.0151201 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.294567 electrons x Angstroem Tr[quadrupol] -14414.572357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002538 eV added-field ion interaction -19.189317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15872E-02 rms(broyden)= 0.15868E-02 rms(prec ) = 0.18738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 14.6587 10.5017 4.1387 2.5740 1.8641 1.8641 2.1034 1.8912 1.6761 1.6761 1.2610 0.8136 0.8136 0.8635 0.8635 0.6617 0.6228 0.6228 0.5754 0.5754 0.4572 0.4338 0.3898 0.3713 0.1650 0.1650 0.1730 0.1648 0.1682 0.1973 0.3231 0.3122 0.3122 0.2969 0.2794 0.2794 0.2727 0.2307 0.2462 0.2462 0.2415 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.46044777 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403375.58860821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62784115 PAW double counting = 61464.94672519 -59843.30300382 entropy T*S EENTRO = -0.00196294 eigenvalues EBANDS = -2466.70113815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34190294 eV energy without entropy = -416.33994000 energy(sigma->0) = -416.34124863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7148 total energy-change (2. order) :-0.8013459E-03 (-0.1790885E-05) number of electron 674.0000009 magnetization -0.0023837 augmentation part 200.2030983 magnetization 0.0029865 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.296859 electrons x Angstroem Tr[quadrupol] -14414.598650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002578 eV added-field ion interaction -19.338636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15114E-02 rms(broyden)= 0.15110E-02 rms(prec ) = 0.16199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 15.2128 11.3303 4.3050 2.5710 1.7050 1.7050 2.0676 2.0676 1.8153 1.8153 1.5040 0.8377 0.8377 0.8894 0.8894 0.6807 0.6807 0.6525 0.5683 0.5683 0.5686 0.4196 0.4196 0.3819 0.1592 0.1734 0.1681 0.1655 0.1639 0.1974 0.3486 0.3232 0.3116 0.3116 0.2968 0.2300 0.2815 0.2775 0.2698 0.2416 0.2467 0.2462 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.31108942 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403376.20492197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62765408 PAW double counting = 61464.62088646 -59842.97527117 entropy T*S EENTRO = -0.00196575 eigenvalues EBANDS = -2465.93797142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34270429 eV energy without entropy = -416.34073853 energy(sigma->0) = -416.34204904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6769 total energy-change (2. order) :-0.4129094E-03 (-0.1078026E-05) number of electron 674.0000009 magnetization 0.0064326 augmentation part 200.2029192 magnetization 0.0079227 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.298325 electrons x Angstroem Tr[quadrupol] -14414.614174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002604 eV added-field ion interaction -19.434191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79255E-03 rms(broyden)= 0.79186E-03 rms(prec ) = 0.91541E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 16.0008 11.5708 4.5781 2.5060 1.6969 1.6969 2.1634 2.1634 1.8402 1.8402 1.5409 1.1385 0.8073 0.8073 0.8607 0.7413 0.7413 0.6608 0.5750 0.5750 0.5841 0.5006 0.4144 0.3931 0.3715 0.1591 0.1734 0.1681 0.1655 0.1639 0.1975 0.3360 0.3213 0.3085 0.2973 0.2951 0.2813 0.2813 0.2302 0.2700 0.2415 0.2464 0.2464 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.21550847 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403376.67126765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62822011 PAW double counting = 61464.60916600 -59842.96145113 entropy T*S EENTRO = -0.00197177 eigenvalues EBANDS = -2465.37911729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34311720 eV energy without entropy = -416.34114542 energy(sigma->0) = -416.34245994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5750 total energy-change (2. order) :-0.2279455E-03 (-0.5591644E-06) number of electron 674.0000009 magnetization 0.0029071 augmentation part 200.2027878 magnetization 0.0022717 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.299618 electrons x Angstroem Tr[quadrupol] -14414.629317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002626 eV added-field ion interaction -19.518383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57966E-03 rms(broyden)= 0.57874E-03 rms(prec ) = 0.68071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 12.2422 10.9530 4.8011 2.2170 2.2170 1.5744 1.5744 1.8974 1.8974 1.3720 0.8770 0.8770 0.8273 0.8273 0.6675 0.6675 0.6611 0.5779 0.5295 0.4874 0.4101 0.3989 0.3579 0.1751 0.1644 0.1687 0.1672 0.1900 0.2034 0.3265 0.2988 0.2988 0.2821 0.2821 0.2778 0.2690 0.2563 0.2410 0.2435 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.13129440 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403377.11261969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62888495 PAW double counting = 61464.67007784 -59843.02223835 entropy T*S EENTRO = -0.00197496 eigenvalues EBANDS = -2464.85456540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34334514 eV energy without entropy = -416.34137018 energy(sigma->0) = -416.34268682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4496 total energy-change (2. order) :-0.1631599E-03 (-0.2493422E-06) number of electron 674.0000009 magnetization -0.0032360 augmentation part 200.2027965 magnetization -0.0032604 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.300738 electrons x Angstroem Tr[quadrupol] -14414.597006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002646 eV added-field ion interaction -20.488632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33542E-03 rms(broyden)= 0.33385E-03 rms(prec ) = 0.40635E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 12.2283 10.8165 5.0696 2.2346 2.2346 2.0274 2.0274 1.5466 1.5466 1.4534 0.8603 0.8603 0.8320 0.8320 0.7389 0.7389 0.6324 0.6324 0.5323 0.4917 0.4917 0.4034 0.3978 0.1774 0.1774 0.1645 0.1694 0.1672 0.3419 0.2091 0.3253 0.3027 0.3027 0.2869 0.2760 0.2690 0.2562 0.2562 0.2408 0.2434 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.16102566 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403377.43708769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62909556 PAW double counting = 61464.67931831 -59843.03222028 entropy T*S EENTRO = -0.00197319 eigenvalues EBANDS = -2463.55946274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34350830 eV energy without entropy = -416.34153511 energy(sigma->0) = -416.34285057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4498 total energy-change (2. order) :-0.1305629E-03 (-0.1653510E-06) number of electron 674.0000009 magnetization 0.0005379 augmentation part 200.2028574 magnetization 0.0016467 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.301389 electrons x Angstroem Tr[quadrupol] -14414.606194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002657 eV added-field ion interaction -20.532999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33977E-03 rms(broyden)= 0.33823E-03 rms(prec ) = 0.36806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 12.3099 11.0531 5.1535 2.2525 2.2525 2.0857 2.0857 1.5246 1.5246 1.5023 1.0874 0.8507 0.8507 0.8298 0.8298 0.7701 0.6513 0.6513 0.5353 0.5138 0.5138 0.3995 0.4066 0.3872 0.1694 0.1694 0.1725 0.1647 0.1673 0.2117 0.3379 0.3243 0.3031 0.2938 0.2903 0.2776 0.2697 0.2559 0.2410 0.2497 0.2435 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.11664756 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403377.65803685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62909545 PAW double counting = 61464.66847356 -59843.02185251 entropy T*S EENTRO = -0.00197270 eigenvalues EBANDS = -2463.29378945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34363887 eV energy without entropy = -416.34166617 energy(sigma->0) = -416.34298130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5390 total energy-change (2. order) :-0.7466011E-04 (-0.1977662E-06) number of electron 674.0000009 magnetization 0.0002551 augmentation part 200.2028759 magnetization 0.0003849 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.300041 electrons x Angstroem Tr[quadrupol] -14415.249226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002634 eV added-field ion interaction -7.908224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14512E-02 rms(broyden)= 0.14508E-02 rms(prec ) = 0.21483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 12.2815 11.0401 5.0701 2.2447 2.2447 2.0785 2.0785 1.4770 1.4770 1.4496 1.1818 1.1818 0.9454 0.9454 0.8038 0.6867 0.6252 0.6252 0.0273 0.6207 0.5280 0.5367 0.4345 0.4054 0.3882 0.3882 0.1738 0.1643 0.1667 0.1677 0.3403 0.3242 0.2207 0.2967 0.2946 0.2866 0.2766 0.2689 0.2565 0.2401 0.2434 0.2475 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.74144550 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403377.84357503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62930139 PAW double counting = 61464.72711030 -59843.08080999 entropy T*S EENTRO = -0.00197150 eigenvalues EBANDS = -2475.73301026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34371353 eV energy without entropy = -416.34174203 energy(sigma->0) = -416.34305636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.3311579E-05 (-0.3371151E-07) number of electron 674.0000009 magnetization 0.0002551 augmentation part 200.2028759 magnetization 0.0003849 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.299244 electrons x Angstroem Tr[quadrupol] -14415.566540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002620 eV added-field ion interaction -1.637397 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01228656 Ewald energy TEWEN = 353413.26716275 -Hartree energ DENC = -403377.83790934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62929198 PAW double counting = 61464.72990861 -59843.08366193 entropy T*S EENTRO = -0.00197112 eigenvalues EBANDS = -2482.00945103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34371021 eV energy without entropy = -416.34173909 energy(sigma->0) = -416.34305317 -------------------------------------------------------------------------------------------------------- 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 -73.7747 2 -73.7646 3 -73.7684 4 -73.7754 5 -73.7749 6 -73.7764 7 -73.7731 8 -73.7793 9 -73.7822 10 -73.7638 11 -73.7742 12 -73.7625 13 -73.7782 14 -73.7714 15 -73.7789 16 -73.7695 17 -74.2868 18 -74.2989 19 -74.2845 20 -74.2876 21 -74.2840 22 -74.2977 23 -74.2862 24 -74.3051 25 -74.2909 26 -74.2862 27 -74.2913 28 -74.2862 29 -74.2969 30 -74.2930 31 -74.2927 32 -74.2994 33 -74.3129 34 -74.2872 35 -74.3123 36 -74.2932 37 -74.2823 38 -74.2768 39 -74.2864 40 -74.2884 41 -74.2896 42 -74.2865 43 -74.2922 44 -74.2878 45 -74.2772 46 -74.2874 47 -74.3113 48 -74.2781 49 -73.7930 50 -73.7523 51 -73.8013 52 -73.7675 53 -73.8253 54 -73.7469 55 -73.7867 56 -73.7750 57 -73.7704 58 -73.7703 59 -73.7697 60 -73.7656 61 -73.7839 62 -73.8033 63 -73.7593 64 -73.7762 65 -39.2220 66 -40.4502 67 -39.7637 68 -40.1879 69 -76.4099 70 -76.2705 71 -76.8315 72 -76.8418 73 -95.1298 E-fermi : -0.1226 XC(G=0): -5.1436 alpha+bet : -5.3862 Fermi energy: -0.1225569847 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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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) -37.71131 E6 (eV) : -19.9409 E8 (eV) : -17.7704 % 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 388971.02295388284.15656************ -473.03438 -159.16037 41.35591 Hartree399264.60644398719.13551************ -301.47846 -150.58508 56.83352 E(xc) -2990.84489 -2991.22778 -3009.80370 -0.69246 -0.12985 -0.02162 Local ************************806267.63322 751.19068 302.04705 -105.97586 n-local 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-.936E+01 -.199E-03 0.115E-03 -.224E-01 ----------------------------------------------------------------------------------------------- -.605E+02 -.277E+02 -.166E+02 -.341E-12 -.284E-12 0.909E-11 0.605E+02 0.277E+02 0.111E+02 -.149E-02 0.936E-03 0.546E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00190 6.36627 0.01981 0.002830 -0.002541 -0.005433 9.61865 8.76667 0.01569 0.000925 -0.001949 0.004633 8.23254 6.36697 0.01931 -0.001013 -0.002029 -0.015154 6.84451 8.76726 0.02594 0.000414 -0.002103 -0.007805 12.38696 3.96473 0.02095 0.005524 -0.001533 -0.005328 11.00386 1.56243 0.03030 0.000949 -0.001594 0.001389 9.61803 3.96456 0.02246 -0.000292 -0.002718 -0.012354 2.68897 1.56530 0.02147 -0.000594 0.001306 0.003102 15.15983 8.76652 0.03056 0.004243 -0.002285 -0.002952 13.77183 6.36765 0.01649 0.003466 -0.001892 -0.002961 12.38720 8.76596 0.02239 0.003083 -0.002018 0.003840 5.45878 6.36669 0.01602 0.002354 -0.002333 -0.007213 8.23092 1.56231 0.02645 0.001458 0.001127 -0.002811 6.84678 3.96357 0.02009 -0.000911 0.000144 -0.008887 5.45995 1.56326 0.02594 0.001466 -0.001311 -0.005079 4.07332 3.96395 0.01686 0.001203 0.001552 -0.011271 12.38783 7.16141 2.31762 0.003294 -0.002971 -0.006236 11.00394 4.75793 2.31717 0.003280 -0.002584 -0.018824 9.61877 7.16440 2.31385 0.002164 -0.005074 -0.010466 13.77394 4.76050 2.30785 0.002585 -0.001859 -0.003261 11.00377 9.56081 2.32323 0.002494 0.002211 -0.004667 4.07809 2.36202 2.32044 -0.001255 0.003575 -0.012328 8.23520 9.56592 2.31457 -0.005213 -0.001211 -0.009076 12.39363 2.35814 2.32213 -0.004824 0.009283 0.003972 8.23254 4.76037 2.31105 -0.004405 -0.002694 -0.011097 6.84376 7.16159 2.31252 0.002027 -0.002494 -0.005348 5.45901 4.75906 2.30688 0.002342 0.002337 -0.012937 15.16010 7.15935 2.31614 0.000815 0.000979 -0.005705 9.61928 2.35575 2.32105 -0.003790 0.007825 -0.001267 13.77326 9.56083 2.32623 0.004412 -0.001075 -0.003893 6.84589 2.35915 2.32180 0.004922 0.005324 -0.009224 16.54733 9.55571 2.33382 0.000611 0.002684 -0.007294 5.46149 3.15328 4.57425 0.006525 0.000735 -0.008234 4.06925 5.55323 4.55331 -0.000724 0.004429 0.005054 2.68510 3.15296 4.57497 -0.002210 0.002176 -0.000246 12.38435 5.55118 4.56888 0.003547 0.001174 -0.010283 6.84610 0.75638 4.58672 0.003741 0.003196 -0.004365 11.00236 7.95749 4.58073 0.002195 0.003938 -0.011994 4.07341 0.75915 4.58224 -0.000101 -0.002540 -0.006119 13.77405 7.96225 4.57650 0.000913 0.001399 -0.003688 9.62289 5.55366 4.56422 -0.000308 -0.005496 -0.016334 8.24095 3.15142 4.56990 -0.018266 0.004356 -0.011099 6.84658 5.55632 4.55381 -0.006637 -0.010047 -0.015386 11.00652 3.14588 4.57813 -0.001326 0.007870 -0.010154 8.23119 7.97275 4.56081 0.000609 0.014078 -0.027614 1.30101 0.75562 4.58637 -0.001164 0.001779 -0.010280 5.45954 7.95276 4.58817 0.002066 0.001987 -0.014747 9.61903 0.75267 4.59017 -0.004312 0.005269 -0.006090 6.84739 3.93983 6.84043 -0.042266 -0.010477 -0.102818 5.45537 1.54378 6.88587 0.008129 0.007774 -0.015922 4.05243 3.94278 6.84409 0.013553 -0.011258 -0.029108 8.23155 1.54820 6.88820 -0.000168 0.000010 -0.028759 5.45608 6.35155 6.84384 -0.001247 0.016601 -0.041891 15.15440 8.75444 6.89190 0.000219 0.001851 -0.012941 13.75491 6.36006 6.84201 -0.000893 -0.000596 -0.002987 12.38505 8.75537 6.88669 -0.000207 0.010381 -0.014170 2.68015 1.54593 6.88585 0.005949 0.004425 -0.019477 12.37935 3.95022 6.87777 -0.001134 0.004662 -0.015548 10.99963 1.54872 6.89263 -0.002607 0.005168 -0.023627 9.62607 3.94711 6.86883 0.052813 -0.005778 -0.147738 9.61728 8.75863 6.88082 -0.005234 -0.008308 -0.018199 8.24583 6.37560 6.81684 0.022132 0.115830 -0.236364 6.84686 8.75817 6.88505 -0.000565 -0.008590 -0.017503 11.00282 6.35540 6.87801 -0.020537 -0.011246 -0.026020 8.22907 3.90182 9.49972 -0.602090 2.209879 -0.918816 8.15816 5.42571 8.73357 1.328685 1.306334 -1.726421 5.54106 4.86888 9.56308 0.584903 -0.221914 0.278856 4.71344 6.16303 9.54501 -0.112709 0.502844 0.233328 7.77663 4.86888 9.39055 -0.842601 -2.544086 1.388676 4.70949 5.24714 9.24129 -0.486763 -0.130130 -0.297039 8.60388 3.33873 10.87695 -0.917890 -0.601118 1.522898 6.34968 4.57924 11.45886 0.857806 -1.045758 0.429171 7.79819 4.36507 11.60359 0.143611 0.385116 0.185931 ----------------------------------------------------------------------------------- total drift: -0.000457 0.000061 0.009275 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.0550174046 eV energy without entropy= -454.0530462804 energy(sigma->0) = -454.05436036 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 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 7.203 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 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 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 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 7.197 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 0.366 0.273 7.198 7.836 37 0.365 0.272 7.198 7.835 38 0.365 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 0.273 7.198 7.837 43 0.366 0.275 7.198 7.839 44 0.366 0.274 7.198 7.837 45 0.366 0.273 7.201 7.840 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 0.215 7.217 7.801 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.210 7.789 52 0.375 0.214 7.203 7.793 53 0.365 0.216 7.209 7.790 54 0.374 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 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.212 7.804 61 0.376 0.216 7.201 7.793 62 0.384 0.226 7.223 7.833 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.203 7.793 65 1.054 0.653 0.333 2.040 66 1.234 0.771 0.390 2.394 67 1.175 0.665 0.363 2.203 68 1.192 0.647 0.362 2.201 69 0.149 0.642 0.000 0.791 70 0.147 0.641 0.000 0.789 71 0.155 0.624 0.000 0.779 72 0.155 0.621 0.000 0.777 73 0.527 0.678 0.101 1.306 -------------------------------------------------- tot 29.48 21.55 462.42 513.45 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 -0.000 -0.000 -0.000 10 -0.000 -0.000 -0.000 -0.000 11 -0.000 -0.000 -0.000 -0.000 12 -0.000 -0.000 -0.000 -0.000 13 -0.000 -0.000 -0.000 -0.000 14 -0.000 -0.000 -0.000 -0.000 15 -0.000 -0.000 -0.000 -0.000 16 -0.000 -0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 -0.000 68 -0.000 0.000 0.000 0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5735.168 User time (sec): 4593.754 System time (sec): 1141.414 Elapsed time (sec): 5738.267 Maximum memory used (kb): 212280. Average memory used (kb): N/A Minor page faults: 457654 Major page faults: 8 Voluntary context switches: 2911