vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.27 19:50:03 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 19 2.80 26 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 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 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 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 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 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 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 39 2.77 23 2.77 38 2.77 30 2.77 17 2.77 31 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77 20 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.76 21 2.77 22 2.77 39 2.77 19 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 2.76 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 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 11 2.80 13 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 2.76 48 2.76 28 2.77 47 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- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 49 2.77 34 2.77 35 2.78 27 2.78 42 2.78 51 2.78 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 2.80 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 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 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 19 2.77 45 2.77 41 2.77 40 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 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 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.78 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.80 49 2.80 44 0.829 0.328 0.158- 46 2.76 42 2.76 24 2.76 29 2.76 35 2.77 48 2.77 36 2.77 41 2.78 18 2.78 58 2.80 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 50 2.77 33 2.77 60 2.77 42 2.78 66 2.78 53 2.78 51 2.80 43 2.80 62 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.80 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 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.77 58 2.77 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 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 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.79 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.19 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81 41 2.81 65 0.564 0.379 0.333- 71 1.07 66 1.97 73 2.01 66 0.458 0.563 0.303- 69 0.94 65 1.97 62 2.19 49 2.78 67 0.245 0.508 0.330- 70 0.96 68 1.53 68 0.104 0.643 0.329- 70 0.96 67 1.53 69 0.426 0.532 0.328- 66 0.94 70 0.152 0.549 0.318- 68 0.96 67 0.96 71 0.604 0.345 0.366- 65 1.07 72 0.333 0.474 0.394- 73 0.470 0.466 0.393- 65 2.01 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660788490 0.663038010 0.000692180 0.411026670 0.913058410 0.000544480 0.410963440 0.663126500 0.000696060 0.160784770 0.913099500 0.000924570 0.910767610 0.412919860 0.000729060 0.911125480 0.162727850 0.001054500 0.661031360 0.412916610 0.000796120 0.160991640 0.163023910 0.000716200 0.910836510 0.913033460 0.001081360 0.910559520 0.663190630 0.000578700 0.660764090 0.912985980 0.000784050 0.160807870 0.663089620 0.000577050 0.661018210 0.162725420 0.000920730 0.411135550 0.412811830 0.000714100 0.411046970 0.162808810 0.000885440 0.160954510 0.412847840 0.000576700 0.744379330 0.745846980 0.079776430 0.744708020 0.495515140 0.079786970 0.494440550 0.746181320 0.079668030 0.994424390 0.495784160 0.079429510 0.494579010 0.995748870 0.079975180 0.244780440 0.245916030 0.079835470 0.244616070 0.996288110 0.079668620 0.995049990 0.245505890 0.079921910 0.494638160 0.495771690 0.079591590 0.244318740 0.745864300 0.079645830 0.244538350 0.495623930 0.079414870 0.994566300 0.745619820 0.079756710 0.744966170 0.245295220 0.079910710 0.744402490 0.995735060 0.080085120 0.494606350 0.245667630 0.079923300 0.994911360 0.995139340 0.080370490 0.328396000 0.328338010 0.157419600 0.077846750 0.578296440 0.156737560 0.077902740 0.328296660 0.157418330 0.827923370 0.578094190 0.157262950 0.578112570 0.078736360 0.157881760 0.577981970 0.828691830 0.157683240 0.327856350 0.078998940 0.157713410 0.827732730 0.829211400 0.157542180 0.578649700 0.578372120 0.157179080 0.579225880 0.328157700 0.157329810 0.328139190 0.578641130 0.156838780 0.828826160 0.327613760 0.157625740 0.327303350 0.830146080 0.157066630 0.077971810 0.078591740 0.157876170 0.078370110 0.828045460 0.158039280 0.828416570 0.078308450 0.158021040 0.412697620 0.410063030 0.235553030 0.411664520 0.160726130 0.236997250 0.160261300 0.410253850 0.235471750 0.661822960 0.161142150 0.237133770 0.161435590 0.661069740 0.235821360 0.910952300 0.911691490 0.237242710 0.909407420 0.662263870 0.235491730 0.661131070 0.911783300 0.237043200 0.161221440 0.160886790 0.236999610 0.910815830 0.411311890 0.236734470 0.911423480 0.161241390 0.237265450 0.662394550 0.411095260 0.236678590 0.411331710 0.912070080 0.236836920 0.411972870 0.663151430 0.235194400 0.161510970 0.912047650 0.237000770 0.661455640 0.661830570 0.236760040 0.563849350 0.378885050 0.332568880 0.457528210 0.562593610 0.302674630 0.245099180 0.507759050 0.329507030 0.104315220 0.642653000 0.328949300 0.426332410 0.532340640 0.327918320 0.151929810 0.548676770 0.317727570 0.604002370 0.345358730 0.366489270 0.332788320 0.474106040 0.394473980 0.469636350 0.465869930 0.392579750 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66078849 0.66303801 0.00069218 0.41102667 0.91305841 0.00054448 0.41096344 0.66312650 0.00069606 0.16078477 0.91309950 0.00092457 0.91076761 0.41291986 0.00072906 0.91112548 0.16272785 0.00105450 0.66103136 0.41291661 0.00079612 0.16099164 0.16302391 0.00071620 0.91083651 0.91303346 0.00108136 0.91055952 0.66319063 0.00057870 0.66076409 0.91298598 0.00078405 0.16080787 0.66308962 0.00057705 0.66101821 0.16272542 0.00092073 0.41113555 0.41281183 0.00071410 0.41104697 0.16280881 0.00088544 0.16095451 0.41284784 0.00057670 0.74437933 0.74584698 0.07977643 0.74470802 0.49551514 0.07978697 0.49444055 0.74618132 0.07966803 0.99442439 0.49578416 0.07942951 0.49457901 0.99574887 0.07997518 0.24478044 0.24591603 0.07983547 0.24461607 0.99628811 0.07966862 0.99504999 0.24550589 0.07992191 0.49463816 0.49577169 0.07959159 0.24431874 0.74586430 0.07964583 0.24453835 0.49562393 0.07941487 0.99456630 0.74561982 0.07975671 0.74496617 0.24529522 0.07991071 0.74440249 0.99573506 0.08008512 0.49460635 0.24566763 0.07992330 0.99491136 0.99513934 0.08037049 0.32839600 0.32833801 0.15741960 0.07784675 0.57829644 0.15673756 0.07790274 0.32829666 0.15741833 0.82792337 0.57809419 0.15726295 0.57811257 0.07873636 0.15788176 0.57798197 0.82869183 0.15768324 0.32785635 0.07899894 0.15771341 0.82773273 0.82921140 0.15754218 0.57864970 0.57837212 0.15717908 0.57922588 0.32815770 0.15732981 0.32813919 0.57864113 0.15683878 0.82882616 0.32761376 0.15762574 0.32730335 0.83014608 0.15706663 0.07797181 0.07859174 0.15787617 0.07837011 0.82804546 0.15803928 0.82841657 0.07830845 0.15802104 0.41269762 0.41006303 0.23555303 0.41166452 0.16072613 0.23699725 0.16026130 0.41025385 0.23547175 0.66182296 0.16114215 0.23713377 0.16143559 0.66106974 0.23582136 0.91095230 0.91169149 0.23724271 0.90940742 0.66226387 0.23549173 0.66113107 0.91178330 0.23704320 0.16122144 0.16088679 0.23699961 0.91081583 0.41131189 0.23673447 0.91142348 0.16124139 0.23726545 0.66239455 0.41109526 0.23667859 0.41133171 0.91207008 0.23683692 0.41197287 0.66315143 0.23519440 0.16151097 0.91204765 0.23700077 0.66145564 0.66183057 0.23676004 0.56384935 0.37888505 0.33256888 0.45752821 0.56259361 0.30267463 0.24509918 0.50775905 0.32950703 0.10431522 0.64265300 0.32894930 0.42633241 0.53234064 0.32791832 0.15192981 0.54867677 0.31772757 0.60400237 0.34535873 0.36648927 0.33278832 0.47410604 0.39447398 0.46963635 0.46586993 0.39257975 position of ions in cartesian coordinates (Angst): 11.00161264 6.36618353 0.02010950 9.61850395 8.76676349 0.01581846 8.23231811 6.36703317 0.02022222 6.84432508 8.76715801 0.02686099 12.38658864 3.96466503 0.02118095 11.00362964 1.56243736 0.03063577 9.61777007 3.96463383 0.02312921 2.68861278 1.56527999 0.02080734 15.15970681 8.76652393 0.03141612 13.77164484 6.36764892 0.01681263 12.38691597 8.76606805 0.02277854 5.45866415 6.36667907 0.01676469 8.23070215 1.56241403 0.02674943 6.84661964 3.96362778 0.02074633 5.45975855 1.56321470 0.02572417 4.07308736 3.96397353 0.01675453 12.38742314 7.16127687 2.31769773 11.00336549 4.75770661 2.31800394 9.61823055 7.16448705 2.31454845 13.77343694 4.76028962 2.30761886 11.00323065 9.56071894 2.32347189 4.07707899 2.36117169 2.31941298 8.23490606 9.56589647 2.31456559 12.39296805 2.35723372 2.32192427 8.23228840 4.76016989 2.31232768 6.84339795 7.16144317 2.31390348 5.45863799 4.75875116 2.30719354 15.15996154 7.15909578 2.31712481 9.61914618 2.35521096 2.32159888 13.77292177 9.56058634 2.32666592 6.84549660 2.35878667 2.32196465 16.54698594 9.55486652 2.33495660 5.46101830 3.15254933 4.57341910 4.06883592 5.55253427 4.55360420 2.68359562 3.15215230 4.57338221 12.38373842 5.55059236 4.56886804 6.84594663 0.75599002 4.58684597 11.00183864 7.95671470 4.58107848 4.07283681 0.75851119 4.58195499 13.77368028 7.96170337 4.57698035 9.62160713 5.55326092 4.56643142 8.24094428 3.15081808 4.57081049 6.84571367 5.55584383 4.55654488 11.00522205 3.14559542 4.57940797 8.23065169 7.97067774 4.56316447 1.30013488 0.75460145 4.58668356 5.45910934 7.95050856 4.59142230 9.61866967 0.75188143 4.59089239 6.84870032 3.93723508 6.84338372 5.45506004 1.54321777 6.88534179 4.05102216 3.93906724 6.84102234 8.23084756 1.54721221 6.88930803 5.45442652 6.34728512 6.85117935 15.15355142 8.75363895 6.89247300 13.75373418 6.35875060 6.84160280 12.38431764 8.75452047 6.88667675 2.67931354 1.54476036 6.88541036 12.37820956 3.94922605 6.87770740 10.99869342 1.54816506 6.89313365 9.62278706 3.94714607 6.87608395 9.61640714 8.75727400 6.88068382 8.24364775 6.36727254 6.83296465 6.84654551 8.75705864 6.88544406 11.00231589 6.35459026 6.87845027 8.35167073 3.63787857 9.66192818 8.19127805 5.40176298 8.79342811 5.53212628 4.87526696 9.57297405 4.71904649 6.17045612 9.55677065 7.67770757 5.11128799 9.52681819 4.72599219 5.26813994 9.23075232 8.61099176 3.31597439 10.64739733 6.31777316 4.55214636 11.46042066 7.78933698 4.47306705 11.40538871 -------------------------------------------------------------------------------------------------------- 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 4614 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4224267E+04 (-0.2538631E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.639363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848993 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -404216.12506258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.62646205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00286938 eigenvalues EBANDS = 2473.34127926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.26683528 eV energy without entropy = 4224.26970466 energy(sigma->0) = 4224.26779174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4327477E+04 (-0.3925023E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.639363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848993 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -404216.12506258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.62646205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00247332 eigenvalues EBANDS = -1854.14080417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.20990545 eV energy without entropy = -103.21237877 energy(sigma->0) = -103.21072989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3227375E+03 (-0.3018575E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.639363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848993 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -404216.12506258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.62646205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00978387 eigenvalues EBANDS = -2176.88558020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.94737093 eV energy without entropy = -425.95715480 energy(sigma->0) = -425.95063222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.8582982E+01 (-0.8476012E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.639363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848993 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -404216.12506258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.62646205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01038437 eigenvalues EBANDS = -2185.46916273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.53035297 eV energy without entropy = -434.54073734 energy(sigma->0) = -434.53381442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.2817622E+00 (-0.2810431E+00) number of electron 674.0000009 magnetization 69.8657229 augmentation part 188.3078713 magnetization 53.6773789 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14373.639363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97752E+01 rms(broyden)= 0.97748E+01 rms(prec ) = 0.98532E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848993 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -404216.12506258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.62646205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01039485 eigenvalues EBANDS = -2185.75093539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81211515 eV energy without entropy = -434.82250999 energy(sigma->0) = -434.81558009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9697 total energy-change (2. order) : 0.4720966E+02 (-0.1104181E+02) number of electron 674.0000010 magnetization 67.5999589 augmentation part 199.7798156 magnetization 49.6603266 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.838090 electrons x Angstroem Tr[quadrupol] -14360.942257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020548 eV added-field ion interaction 7.134987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75185E+01 rms(broyden)= 0.75178E+01 rms(prec ) = 0.81629E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7971 0.7971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.76675344 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403385.27547133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.50568719 PAW double counting = 51907.62252755 -50199.47625368 entropy T*S EENTRO = -0.00565440 eigenvalues EBANDS = -2891.65665545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.60245438 eV energy without entropy = -387.59679999 energy(sigma->0) = -387.60056959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11265 total energy-change (2. order) :-0.4074085E+03 (-0.4077391E+02) number of electron 674.0000009 magnetization 66.2878800 augmentation part 181.8667587 magnetization 46.8100875 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.554371 electrons x Angstroem Tr[quadrupol] -14378.901577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.256782 eV added-field ion interaction -114.467009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15101E+02 rms(broyden)= 0.15100E+02 rms(prec ) = 0.20343E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5321 0.9337 0.1306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1237.92852311 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -404162.91464800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.69269420 PAW double counting = 55164.87564576 -53483.99466672 entropy T*S EENTRO = -0.01380794 eigenvalues EBANDS = -2360.50133131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -795.01097861 eV energy without entropy = -794.99717067 energy(sigma->0) = -795.00637597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9956 total energy-change (2. order) : 0.3105312E+03 (-0.9782653E+01) number of electron 674.0000010 magnetization 63.0477193 augmentation part 195.0523805 magnetization 52.7979082 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.149384 electrons x Angstroem Tr[quadrupol] -14377.874799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038648 eV added-field ion interaction 30.361061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86231E+01 rms(broyden)= 0.86227E+01 rms(prec ) = 0.97018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5952 1.3052 0.3328 0.1475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.97472719 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -404004.34292813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.72308728 PAW double counting = 56866.73541083 -55207.64389108 entropy T*S EENTRO = 0.01238515 eigenvalues EBANDS = -2331.85517072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.47976718 eV energy without entropy = -484.49215233 energy(sigma->0) = -484.48389556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) : 0.5907421E+02 (-0.7229382E+01) number of electron 674.0000010 magnetization 60.0373190 augmentation part 200.0838225 magnetization 51.1678529 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.770114 electrons x Angstroem Tr[quadrupol] -14354.776424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017350 eV added-field ion interaction -24.938054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61929E+01 rms(broyden)= 0.61927E+01 rms(prec ) = 0.84957E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7049 1.7290 0.6440 0.3304 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.69691021 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403283.98655241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.09294168 PAW double counting = 59876.66526667 -58251.55374331 entropy T*S EENTRO = -0.00782383 eigenvalues EBANDS = -2910.22916450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.40555319 eV energy without entropy = -425.39772936 energy(sigma->0) = -425.40294525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10238 total energy-change (2. order) : 0.5955119E+02 (-0.3054025E+01) number of electron 674.0000010 magnetization 57.8669484 augmentation part 200.1452008 magnetization 42.1908974 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.006474 electrons x Angstroem Tr[quadrupol] -14381.324924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029635 eV added-field ion interaction -32.591936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22444E+01 rms(broyden)= 0.22442E+01 rms(prec ) = 0.24107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7221 1.9817 0.5970 0.5970 0.3176 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.03074380 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403911.37132483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.83982817 PAW double counting = 60725.13352569 -59098.56614038 entropy T*S EENTRO = -0.03016873 eigenvalues EBANDS = -2222.80743438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.85435838 eV energy without entropy = -365.82418964 energy(sigma->0) = -365.84430213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10145 total energy-change (2. order) :-0.4168025E+01 (-0.1377470E+01) number of electron 674.0000010 magnetization 56.6331809 augmentation part 201.4771666 magnetization 41.5826905 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.023097 electrons x Angstroem Tr[quadrupol] -14375.473287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.816852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21932E+01 rms(broyden)= 0.21928E+01 rms(prec ) = 0.23226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6872 2.0896 0.5644 0.5644 0.1172 0.3086 0.4788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83544684 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403749.94780362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.74620948 PAW double counting = 61441.78040272 -59822.66481889 entropy T*S EENTRO = -0.00010035 eigenvalues EBANDS = -2409.68833142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.02238296 eV energy without entropy = -370.02228260 energy(sigma->0) = -370.02234951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.6346494E-01 (-0.3831432E+00) number of electron 674.0000010 magnetization 54.8704747 augmentation part 201.3364956 magnetization 37.8486103 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.419939 electrons x Angstroem Tr[quadrupol] -14376.202279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005159 eV added-field ion interaction 17.357388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15827E+01 rms(broyden)= 0.15826E+01 rms(prec ) = 0.18986E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6913 2.1470 0.6836 0.6836 0.6118 0.1172 0.3193 0.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.00454332 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403765.70242837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.62510309 PAW double counting = 61648.85868267 -60030.59413411 entropy T*S EENTRO = 0.00160213 eigenvalues EBANDS = -2411.06889904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.95891802 eV energy without entropy = -369.96052014 energy(sigma->0) = -369.95945206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) :-0.4126892E+01 (-0.2241894E+00) number of electron 674.0000010 magnetization 53.4796050 augmentation part 200.9786213 magnetization 37.9490666 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.423473 electrons x Angstroem Tr[quadrupol] -14373.290422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005246 eV added-field ion interaction 13.713010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14021E+01 rms(broyden)= 0.14021E+01 rms(prec ) = 0.14985E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6831 2.0434 0.8311 0.8311 0.5421 0.5421 0.1172 0.2791 0.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.36007823 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403742.32086479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.51762275 PAW double counting = 61779.95102563 -60161.79669188 entropy T*S EENTRO = -0.00591475 eigenvalues EBANDS = -2431.70767774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.08581026 eV energy without entropy = -374.07989551 energy(sigma->0) = -374.08383867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) :-0.3613034E+01 (-0.1766088E+00) number of electron 674.0000010 magnetization 52.1141987 augmentation part 200.7582342 magnetization 35.7815789 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.305881 electrons x Angstroem Tr[quadrupol] -14372.048523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002737 eV added-field ion interaction 7.167241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12233E+01 rms(broyden)= 0.12232E+01 rms(prec ) = 0.13523E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6568 1.8867 0.9903 0.9903 0.5762 0.5762 0.1172 0.2774 0.2774 0.2195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.81681885 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403732.27963501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.04344599 PAW double counting = 61659.51094455 -60039.22327353 entropy T*S EENTRO = -0.00029502 eigenvalues EBANDS = -2438.48346269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.69884457 eV energy without entropy = -377.69854954 energy(sigma->0) = -377.69874623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10324 total energy-change (2. order) :-0.3643704E+01 (-0.1313543E+00) number of electron 674.0000010 magnetization 49.5342700 augmentation part 200.5416104 magnetization 33.7769893 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.184310 electrons x Angstroem Tr[quadrupol] -14373.039884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000994 eV added-field ion interaction 9.267847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10159E+01 rms(broyden)= 0.10159E+01 rms(prec ) = 0.11036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6928 1.6242 1.6242 1.0606 0.5646 0.5646 0.5262 0.1172 0.3205 0.3205 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.91916739 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403755.15528781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.68138177 PAW double counting = 61464.28853332 -59841.29312113 entropy T*S EENTRO = 0.00138781 eigenvalues EBANDS = -2421.70122181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.34254817 eV energy without entropy = -381.34393597 energy(sigma->0) = -381.34301077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.5084424E+01 (-0.1718622E+00) number of electron 674.0000010 magnetization 47.6193912 augmentation part 200.3563387 magnetization 32.4649125 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.367265 electrons x Angstroem Tr[quadrupol] -14373.051811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003946 eV added-field ion interaction 10.797112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89852E+00 rms(broyden)= 0.89849E+00 rms(prec ) = 0.94136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 1.8235 1.8235 0.9043 0.5908 0.5908 0.6974 0.1172 0.3403 0.3372 0.2877 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.44548029 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403770.27811315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.28838882 PAW double counting = 61479.64105034 -59856.72555262 entropy T*S EENTRO = -0.00291017 eigenvalues EBANDS = -2409.71192753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.42697172 eV energy without entropy = -386.42406155 energy(sigma->0) = -386.42600167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10400 total energy-change (2. order) :-0.3199538E+01 (-0.6746510E-01) number of electron 674.0000010 magnetization 45.3385705 augmentation part 200.3339503 magnetization 30.4644865 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.407292 electrons x Angstroem Tr[quadrupol] -14373.159624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004853 eV added-field ion interaction 20.480261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63439E+00 rms(broyden)= 0.63436E+00 rms(prec ) = 0.65213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7185 1.9560 1.9560 0.8667 0.8667 0.6104 0.6104 0.5550 0.1172 0.3034 0.3034 0.2742 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.12772219 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403766.41356047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.64989375 PAW double counting = 61514.38608712 -59892.16553439 entropy T*S EENTRO = -0.00262203 eigenvalues EBANDS = -2423.12510855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.62651008 eV energy without entropy = -389.62388805 energy(sigma->0) = -389.62563607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.3686520E+01 (-0.6501586E-01) number of electron 674.0000010 magnetization 42.8898013 augmentation part 200.3712998 magnetization 28.8307998 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.372651 electrons x Angstroem Tr[quadrupol] -14372.980638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004063 eV added-field ion interaction 22.073910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64186E+00 rms(broyden)= 0.64186E+00 rms(prec ) = 0.68221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7425 2.0797 2.0797 0.9985 0.9985 0.5940 0.5940 0.5595 0.5595 0.1172 0.3126 0.3126 0.2417 0.2052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.72216166 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403759.81537293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.00070202 PAW double counting = 61476.01820753 -59853.92725516 entropy T*S EENTRO = -0.01267328 eigenvalues EBANDS = -2432.21541241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.31303028 eV energy without entropy = -393.30035699 energy(sigma->0) = -393.30880585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11390 total energy-change (2. order) :-0.2821059E+01 (-0.7073901E-01) number of electron 674.0000010 magnetization 38.6563268 augmentation part 200.3664998 magnetization 25.6246644 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.353825 electrons x Angstroem Tr[quadrupol] -14373.174752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003662 eV added-field ion interaction 19.903063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65620E+00 rms(broyden)= 0.65619E+00 rms(prec ) = 0.69726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7999 2.7288 2.0258 1.2992 1.2992 0.5859 0.5859 0.6213 0.6213 0.1172 0.3144 0.3144 0.2552 0.2030 0.2270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.55171499 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403766.34887401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.21184003 PAW double counting = 61428.41139394 -59806.13919531 entropy T*S EENTRO = -0.01723157 eigenvalues EBANDS = -2424.72034916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.13408879 eV energy without entropy = -396.11685722 energy(sigma->0) = -396.12834493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12259 total energy-change (2. order) :-0.4053279E+01 (-0.1511051E+00) number of electron 674.0000010 magnetization 35.5194141 augmentation part 200.3344927 magnetization 23.9964501 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.315932 electrons x Angstroem Tr[quadrupol] -14374.083619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002920 eV added-field ion interaction 17.771560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54113E+00 rms(broyden)= 0.54112E+00 rms(prec ) = 0.55656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8297 3.3037 2.0672 1.4165 1.4165 0.5928 0.5928 0.6175 0.6175 0.4201 0.1172 0.3060 0.3060 0.2606 0.2054 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.42095451 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403786.90243994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.52616235 PAW double counting = 61346.54361703 -59723.78808518 entropy T*S EENTRO = -0.01761742 eigenvalues EBANDS = -2403.88657110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.18736744 eV energy without entropy = -400.16975002 energy(sigma->0) = -400.18149497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11693 total energy-change (2. order) :-0.3113579E+01 (-0.7593335E-01) number of electron 674.0000010 magnetization 29.8121457 augmentation part 200.2273007 magnetization 19.3469626 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.267525 electrons x Angstroem Tr[quadrupol] -14374.944068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002094 eV added-field ion interaction 14.250405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46093E+00 rms(broyden)= 0.46092E+00 rms(prec ) = 0.46899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 4.2758 2.2652 1.5340 1.5340 0.5981 0.5981 0.6851 0.6851 0.5634 0.1172 0.3414 0.3116 0.3116 0.2490 0.2053 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.90062639 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403806.67592383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.18386507 PAW double counting = 61285.50566495 -59662.24599640 entropy T*S EENTRO = -0.01270669 eigenvalues EBANDS = -2381.87308862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.30094684 eV energy without entropy = -403.28824015 energy(sigma->0) = -403.29671128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12962 total energy-change (2. order) :-0.5075680E+01 (-0.1942934E+00) number of electron 674.0000010 magnetization 25.6521556 augmentation part 200.0034125 magnetization 17.4608423 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.093202 electrons x Angstroem Tr[quadrupol] -14376.737912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction 4.408480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47613E+00 rms(broyden)= 0.47612E+00 rms(prec ) = 0.49353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 5.1251 2.3641 1.5821 1.5821 0.7263 0.7263 0.5959 0.5959 0.5299 0.4517 0.1172 0.3103 0.3103 0.2580 0.2580 0.2029 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.06054085 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403840.77765354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11840605 PAW double counting = 61167.27786174 -59543.15343937 entropy T*S EENTRO = -0.02089277 eigenvalues EBANDS = -2339.79806165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.37662638 eV energy without entropy = -408.35573361 energy(sigma->0) = -408.36966213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12129 total energy-change (2. order) :-0.2193093E+01 (-0.8115801E-01) number of electron 674.0000010 magnetization 23.7270035 augmentation part 199.9463909 magnetization 17.3611424 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.075085 electrons x Angstroem Tr[quadrupol] -14378.170397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction -2.879467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50659E+00 rms(broyden)= 0.50658E+00 rms(prec ) = 0.53238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8991 5.2340 2.3784 1.5910 1.5910 0.7305 0.7305 0.5954 0.5954 0.5018 0.4762 0.1172 0.3108 0.3108 0.2551 0.2551 0.2030 0.2030 0.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.77268295 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403860.99201483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34280487 PAW double counting = 61087.97743514 -59463.52704258 entropy T*S EENTRO = -0.02987005 eigenvalues EBANDS = -2313.03032686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.56971907 eV energy without entropy = -410.53984902 energy(sigma->0) = -410.55976238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10995 total energy-change (2. order) :-0.5346447E+00 (-0.1734988E-01) number of electron 674.0000010 magnetization 23.5642536 augmentation part 199.9313939 magnetization 18.1002754 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.163220 electrons x Angstroem Tr[quadrupol] -14378.977929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000779 eV added-field ion interaction -5.772437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48050E+00 rms(broyden)= 0.48050E+00 rms(prec ) = 0.50077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8723 5.1745 2.3613 1.5761 1.5761 0.7410 0.7410 0.5945 0.5945 0.3322 0.5147 0.5147 0.1172 0.3089 0.3089 0.2824 0.2592 0.2032 0.2032 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.87909806 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403870.61977279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91782870 PAW double counting = 61058.58846347 -59434.10180358 entropy T*S EENTRO = -0.03079087 eigenvalues EBANDS = -2300.65399906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.10436378 eV energy without entropy = -411.07357291 energy(sigma->0) = -411.09410016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10917 total energy-change (2. order) :-0.8434937E-02 (-0.1601526E-02) number of electron 674.0000010 magnetization 25.2754865 augmentation part 199.9293351 magnetization 19.9074064 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.169678 electrons x Angstroem Tr[quadrupol] -14379.051745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction -6.000798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48019E+00 rms(broyden)= 0.48019E+00 rms(prec ) = 0.49989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8683 5.1285 2.3247 1.5626 1.5626 0.9126 0.7563 0.7563 0.5930 0.5930 0.5285 0.5285 0.1172 0.3101 0.3101 0.2877 0.2877 0.2438 0.2063 0.1994 0.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.65067478 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403871.63112528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91749604 PAW double counting = 61056.63161182 -59432.14586680 entropy T*S EENTRO = -0.03068838 eigenvalues EBANDS = -2299.42151318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11279872 eV energy without entropy = -411.08211033 energy(sigma->0) = -411.10256926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) : 0.4714385E+00 (-0.5741019E-02) number of electron 674.0000010 magnetization 28.0445337 augmentation part 199.9616299 magnetization 21.5564959 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.125203 electrons x Angstroem Tr[quadrupol] -14378.385720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction -4.054349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44328E+00 rms(broyden)= 0.44328E+00 rms(prec ) = 0.46937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 5.8190 2.7867 2.1864 1.5812 1.5812 0.8893 0.8893 0.5900 0.5900 0.6107 0.6107 0.5702 0.1172 0.3104 0.3104 0.3220 0.2690 0.2529 0.2049 0.2010 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.59750678 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403863.54051683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38559299 PAW double counting = 61086.52921624 -59462.16256239 entropy T*S EENTRO = -0.03005584 eigenvalues EBANDS = -2309.33715344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.64136018 eV energy without entropy = -410.61130435 energy(sigma->0) = -410.63134157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14303 total energy-change (2. order) :-0.7388703E-01 (-0.2516385E-01) number of electron 674.0000010 magnetization 30.5860122 augmentation part 199.9778869 magnetization 22.1483889 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.130055 electrons x Angstroem Tr[quadrupol] -14378.200644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000495 eV added-field ion interaction -3.823454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45584E+00 rms(broyden)= 0.45583E+00 rms(prec ) = 0.47264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0525 6.2022 4.2066 2.1683 1.5998 1.5998 0.9392 0.9392 0.5908 0.5908 0.6339 0.6339 0.5485 0.1172 0.3485 0.3081 0.3081 0.3146 0.2860 0.2518 0.2047 0.2011 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82836577 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403867.18482351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.69949645 PAW double counting = 61153.91250933 -59529.94067764 entropy T*S EENTRO = -0.01147745 eigenvalues EBANDS = -2305.93525246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71524721 eV energy without entropy = -410.70376976 energy(sigma->0) = -410.71142140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13671 total energy-change (2. order) : 0.2409298E+00 (-0.1564222E-01) number of electron 674.0000010 magnetization 33.4723468 augmentation part 199.9679943 magnetization 24.0334422 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.127232 electrons x Angstroem Tr[quadrupol] -14378.016166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction -3.740461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53230E+00 rms(broyden)= 0.53229E+00 rms(prec ) = 0.54074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0668 6.0307 5.4822 2.1899 1.5936 1.5936 0.9551 0.9551 0.5915 0.5915 0.6394 0.6394 0.5240 0.1172 0.3438 0.3438 0.3173 0.3173 0.3050 0.2518 0.2045 0.2014 0.1631 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91138056 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403868.84561250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24834014 PAW double counting = 61188.42948824 -59564.56532785 entropy T*S EENTRO = -0.01049449 eigenvalues EBANDS = -2304.55870385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47431746 eV energy without entropy = -410.46382297 energy(sigma->0) = -410.47081930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11825 total energy-change (2. order) : 0.6650039E+00 (-0.7246323E-02) number of electron 674.0000010 magnetization 28.1085571 augmentation part 199.9690730 magnetization 18.0138724 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.073182 electrons x Angstroem Tr[quadrupol] -14377.236861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction -2.151468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64044E+00 rms(broyden)= 0.64044E+00 rms(prec ) = 0.64560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 7.2145 2.9926 2.1555 1.6530 1.6530 0.6544 0.9632 0.9632 0.5915 0.5915 0.6425 0.6425 0.4988 0.4988 0.1172 0.3435 0.3117 0.3117 0.2943 0.2522 0.2049 0.2010 0.2225 0.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50069031 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403861.19120091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.09616794 PAW double counting = 61219.44596216 -59595.61680882 entropy T*S EENTRO = -0.00477619 eigenvalues EBANDS = -2313.95596037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.80931358 eV energy without entropy = -409.80453739 energy(sigma->0) = -409.80772152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13600 total energy-change (2. order) :-0.1304449E+01 (-0.2556866E-01) number of electron 674.0000010 magnetization 20.7996191 augmentation part 199.9645163 magnetization 12.0279116 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.201547 electrons x Angstroem Tr[quadrupol] -14378.940185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001188 eV added-field ion interaction -6.526553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50219E+00 rms(broyden)= 0.50218E+00 rms(prec ) = 0.51379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1199 10.4775 1.7232 1.7232 2.1108 1.8023 1.8023 1.0281 1.0281 0.5916 0.5916 0.6508 0.6508 0.5576 0.5576 0.1172 0.3846 0.3104 0.3104 0.3071 0.2525 0.2487 0.2050 0.2015 0.2022 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.12457289 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403878.61779205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56657694 PAW double counting = 61164.49007571 -59540.63239672 entropy T*S EENTRO = -0.00822960 eigenvalues EBANDS = -2291.95318179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.11376232 eV energy without entropy = -411.10553271 energy(sigma->0) = -411.11101912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14891 total energy-change (2. order) :-0.9729958E+00 (-0.5582226E-01) number of electron 674.0000010 magnetization 16.6084173 augmentation part 199.9333567 magnetization 10.5769367 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.421973 electrons x Angstroem Tr[quadrupol] -14381.683001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005209 eV added-field ion interaction -12.405453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46782E+00 rms(broyden)= 0.46780E+00 rms(prec ) = 0.47490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2267 13.3446 1.7914 1.7914 2.0386 1.9634 1.9634 1.0729 1.0729 0.5901 0.5901 0.6819 0.6819 0.5644 0.5644 0.5253 0.1172 0.3544 0.3094 0.3094 0.3016 0.2528 0.2492 0.2048 0.2010 0.1625 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.24165275 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403902.49113840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36059264 PAW double counting = 61111.52970521 -59487.93043086 entropy T*S EENTRO = -0.02935989 eigenvalues EBANDS = -2261.68439190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.08675816 eV energy without entropy = -412.05739827 energy(sigma->0) = -412.07697153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13139 total energy-change (2. order) :-0.9136774E+00 (-0.1641060E-01) number of electron 674.0000010 magnetization 11.6455311 augmentation part 199.9163565 magnetization 7.8265215 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.476920 electrons x Angstroem Tr[quadrupol] -14382.097434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006654 eV added-field ion interaction -29.673204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53401E+00 rms(broyden)= 0.53400E+00 rms(prec ) = 0.53996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 16.0715 2.1085 2.1085 1.9953 1.6853 1.6853 1.1094 1.1094 0.7085 0.7085 0.5894 0.5894 0.5932 0.5932 0.5311 0.1172 0.4083 0.3092 0.3092 0.3145 0.2941 0.2513 0.2513 0.2048 0.2010 0.1624 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.97245635 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403905.00254823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22691249 PAW double counting = 61100.37669138 -59477.13184797 entropy T*S EENTRO = -0.02647546 eigenvalues EBANDS = -2241.33223639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.00043555 eV energy without entropy = -412.97396008 energy(sigma->0) = -412.99161039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12332 total energy-change (2. order) :-0.7234744E+00 (-0.1114370E-01) number of electron 674.0000010 magnetization 9.0782397 augmentation part 199.9443143 magnetization 7.2858810 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.539019 electrons x Angstroem Tr[quadrupol] -14382.754878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008500 eV added-field ion interaction -39.969809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51021E+00 rms(broyden)= 0.51020E+00 rms(prec ) = 0.51661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 17.2952 2.1467 2.1467 1.9951 1.6150 1.6150 1.1135 1.1135 0.7255 0.7255 0.5892 0.5892 0.5970 0.5970 0.4927 0.4927 0.1172 0.3104 0.3104 0.3205 0.2950 0.2539 0.2539 0.1625 0.2113 0.2050 0.2009 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.67400612 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403902.49934982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26960096 PAW double counting = 61077.00341580 -59454.07210197 entropy T*S EENTRO = 0.00261933 eigenvalues EBANDS = -2233.01871269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.72390996 eV energy without entropy = -413.72652929 energy(sigma->0) = -413.72478307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10758 total energy-change (2. order) :-0.4392233E+00 (-0.2889945E-02) number of electron 674.0000010 magnetization 8.2683825 augmentation part 199.9674382 magnetization 7.0697704 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.561144 electrons x Angstroem Tr[quadrupol] -14382.957963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009212 eV added-field ion interaction -44.958939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42179E+00 rms(broyden)= 0.42179E+00 rms(prec ) = 0.42776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 17.3238 2.1464 2.1464 1.9948 1.6145 1.6145 1.1123 1.1123 0.7250 0.7250 0.5891 0.5891 0.5949 0.5949 0.4921 0.4921 0.1172 0.3101 0.3101 0.3193 0.2941 0.2539 0.2539 0.1625 0.2007 0.2058 0.2058 0.1909 0.0307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.68416351 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403899.52009882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74337572 PAW double counting = 61060.67277412 -59437.83532007 entropy T*S EENTRO = 0.01491056 eigenvalues EBANDS = -2230.83955059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16313328 eV energy without entropy = -414.17804383 energy(sigma->0) = -414.16810346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10354 total energy-change (2. order) :-0.7269547E-01 (-0.6594891E-03) number of electron 674.0000010 magnetization 7.8076475 augmentation part 199.9822531 magnetization 6.7115412 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.562678 electrons x Angstroem Tr[quadrupol] -14382.914490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009262 eV added-field ion interaction -46.760640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38062E+00 rms(broyden)= 0.38062E+00 rms(prec ) = 0.38602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2452 17.4009 2.1522 2.1522 1.9855 1.6302 1.6302 1.1069 1.1069 0.7187 0.7187 0.5886 0.5886 0.5771 0.5771 0.4809 0.4809 0.3291 0.3291 0.1172 0.3097 0.3097 0.3180 0.2948 0.2519 0.2519 0.1625 0.2048 0.2011 0.1954 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.88241251 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403897.18855661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64155957 PAW double counting = 61056.91774477 -59434.11369957 entropy T*S EENTRO = 0.01774035 eigenvalues EBANDS = -2231.30964206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23582875 eV energy without entropy = -414.25356910 energy(sigma->0) = -414.24174220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) :-0.5862460E-01 (-0.3197002E-03) number of electron 674.0000010 magnetization 5.5026061 augmentation part 199.9910474 magnetization 4.4679345 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.557887 electrons x Angstroem Tr[quadrupol] -14382.810221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009105 eV added-field ion interaction -46.362435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35065E+00 rms(broyden)= 0.35065E+00 rms(prec ) = 0.35585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 19.9172 2.3890 2.3890 1.8384 1.5747 1.5747 1.1306 1.1306 1.1173 1.1173 0.7446 0.7446 0.5901 0.5901 0.6121 0.6121 0.5222 0.5222 0.1172 0.3499 0.3107 0.3107 0.3031 0.2812 0.2521 0.2482 0.2048 0.2010 0.1936 0.1625 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.28077398 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403892.54526955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55600819 PAW double counting = 61061.09453266 -59438.36542071 entropy T*S EENTRO = 0.01896682 eigenvalues EBANDS = -2236.25065703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29445335 eV energy without entropy = -414.31342017 energy(sigma->0) = -414.30077562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14005 total energy-change (2. order) :-0.2667236E+00 (-0.3267706E-02) number of electron 674.0000010 magnetization 3.3865079 augmentation part 200.0469350 magnetization 2.5422438 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.534729 electrons x Angstroem Tr[quadrupol] -14382.461634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008365 eV added-field ion interaction -42.842516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21139E+00 rms(broyden)= 0.21139E+00 rms(prec ) = 0.21783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 22.2690 2.7048 2.7048 1.6614 1.5795 1.5795 1.2004 1.2004 1.1334 1.1334 0.8206 0.8206 0.5905 0.5905 0.6197 0.6197 0.5638 0.5638 0.1172 0.3720 0.3286 0.3106 0.3106 0.2993 0.2662 0.2510 0.2493 0.2048 0.2010 0.1937 0.1625 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.80143327 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403868.03638290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12755654 PAW double counting = 61077.64284896 -59455.30705163 entropy T*S EENTRO = 0.01164160 eigenvalues EBANDS = -2263.71783505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.56117691 eV energy without entropy = -414.57281851 energy(sigma->0) = -414.56505745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13323 total energy-change (2. order) :-0.9904365E-01 (-0.2193918E-02) number of electron 674.0000010 magnetization 2.7821344 augmentation part 200.1104530 magnetization 2.2860703 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.505012 electrons x Angstroem Tr[quadrupol] -14382.104941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007461 eV added-field ion interaction -38.954857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13357E+00 rms(broyden)= 0.13356E+00 rms(prec ) = 0.14199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 22.3891 2.8395 2.8395 1.8080 1.8080 1.5088 1.2055 1.2055 1.0014 1.0014 0.9465 0.9465 0.5907 0.5907 0.6334 0.6334 0.5778 0.5778 0.4753 0.1172 0.3572 0.3107 0.3107 0.3058 0.2912 0.2539 0.2539 0.2469 0.2048 0.2010 0.1936 0.1625 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.68999701 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403842.61402592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85716722 PAW double counting = 61080.09450019 -59458.07166449 entropy T*S EENTRO = 0.00269941 eigenvalues EBANDS = -2292.53550628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66022056 eV energy without entropy = -414.66291998 energy(sigma->0) = -414.66112037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11903 total energy-change (2. order) :-0.9335676E-01 (-0.8754980E-03) number of electron 674.0000010 magnetization 2.3786785 augmentation part 200.1412154 magnetization 2.0221678 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.461902 electrons x Angstroem Tr[quadrupol] -14381.578155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006242 eV added-field ion interaction -32.873247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11102E+00 rms(broyden)= 0.11102E+00 rms(prec ) = 0.11871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 22.4420 2.9861 2.9861 1.8866 1.8866 1.2111 1.2111 1.4235 0.9604 0.9604 0.9986 0.9986 0.5907 0.5907 0.6583 0.6583 0.5717 0.5717 0.5572 0.1172 0.3648 0.3106 0.3106 0.3173 0.2965 0.2743 0.2519 0.2483 0.2048 0.2010 0.2177 0.1937 0.1625 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.77282623 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403820.98434596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66326099 PAW double counting = 61090.57363773 -59468.77218115 entropy T*S EENTRO = 0.00028063 eigenvalues EBANDS = -2319.92366809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75357732 eV energy without entropy = -414.75385796 energy(sigma->0) = -414.75367087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11361 total energy-change (2. order) :-0.1328401E+00 (-0.6316759E-03) number of electron 674.0000010 magnetization 1.6413108 augmentation part 200.1595724 magnetization 1.3846230 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.420336 electrons x Angstroem Tr[quadrupol] -14381.030511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005169 eV added-field ion interaction -28.660842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84845E-01 rms(broyden)= 0.84843E-01 rms(prec ) = 0.89501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4063 22.7473 3.1655 3.1655 1.9091 1.9091 1.2206 1.2206 1.3757 1.0037 1.0037 1.0680 1.0680 0.5905 0.5905 0.6975 0.6975 0.6106 0.6106 0.5584 0.4449 0.1172 0.3595 0.3106 0.3106 0.3071 0.2970 0.2584 0.2509 0.2490 0.2048 0.2010 0.1937 0.1625 0.1687 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.98630361 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403802.58484206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45474871 PAW double counting = 61099.03415824 -59477.37386796 entropy T*S EENTRO = -0.00045674 eigenvalues EBANDS = -2342.31907352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88641742 eV energy without entropy = -414.88596068 energy(sigma->0) = -414.88626517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11817 total energy-change (2. order) :-0.1376563E+00 (-0.8727236E-03) number of electron 674.0000010 magnetization 0.6964001 augmentation part 200.1744998 magnetization 0.5993429 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.366789 electrons x Angstroem Tr[quadrupol] -14380.278167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003936 eV added-field ion interaction -23.915366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61381E-01 rms(broyden)= 0.61378E-01 rms(prec ) = 0.64264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 23.2917 3.3180 3.3180 1.8474 1.8474 1.2272 1.2272 1.4939 1.1186 1.1186 1.1099 1.1099 0.7238 0.7238 0.5905 0.5905 0.6355 0.6355 0.5247 0.5247 0.1172 0.3976 0.3418 0.3108 0.3108 0.3055 0.2929 0.2526 0.2526 0.2490 0.2048 0.2010 0.1936 0.1625 0.1695 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.73301247 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403778.38540799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22989503 PAW double counting = 61100.78579529 -59479.18804270 entropy T*S EENTRO = -0.00166831 eigenvalues EBANDS = -2371.11426978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02407369 eV energy without entropy = -415.02240539 energy(sigma->0) = -415.02351759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11692 total energy-change (2. order) :-0.1135438E+00 (-0.9001072E-03) number of electron 674.0000010 magnetization -0.3477690 augmentation part 200.1849264 magnetization -0.2659263 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.324194 electrons x Angstroem Tr[quadrupol] -14379.600086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003075 eV added-field ion interaction -19.203589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50094E-01 rms(broyden)= 0.50092E-01 rms(prec ) = 0.55102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 24.0319 3.5427 3.5427 2.1810 1.6447 1.6447 1.2261 1.2261 1.2405 1.2405 1.0525 1.0525 0.7540 0.7540 0.5905 0.5905 0.6645 0.6645 0.5903 0.5903 0.4781 0.1172 0.3550 0.3106 0.3106 0.3143 0.2995 0.2853 0.2511 0.2511 0.2488 0.2048 0.2010 0.1937 0.1625 0.1693 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.44565062 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403755.31527391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03961567 PAW double counting = 61092.59478611 -59470.95196592 entropy T*S EENTRO = -0.00154483 eigenvalues EBANDS = -2398.86549748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13761744 eV energy without entropy = -415.13607261 energy(sigma->0) = -415.13710250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12445 total energy-change (2. order) :-0.1380820E+00 (-0.1552925E-02) number of electron 674.0000010 magnetization -0.7618010 augmentation part 200.2011101 magnetization -0.4988620 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.263449 electrons x Angstroem Tr[quadrupol] -14378.457693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002030 eV added-field ion interaction -14.819309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61519E-01 rms(broyden)= 0.61517E-01 rms(prec ) = 0.66962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 24.3419 3.6496 3.6496 2.5802 1.6889 1.6889 1.2246 1.2246 1.2142 1.2142 1.0601 1.0601 1.0460 0.5905 0.5905 0.6923 0.6923 0.6283 0.6283 0.5375 0.5375 0.1172 0.3990 0.3624 0.3107 0.3107 0.3014 0.3014 0.2764 0.2520 0.2489 0.2489 0.2048 0.2010 0.1936 0.1625 0.1692 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.83097515 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403723.80163983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80631265 PAW double counting = 61083.55955056 -59461.86173007 entropy T*S EENTRO = 0.00006239 eigenvalues EBANDS = -2434.72584260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27569945 eV energy without entropy = -415.27576184 energy(sigma->0) = -415.27572024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12118 total energy-change (2. order) :-0.1117315E+00 (-0.1258987E-02) number of electron 674.0000010 magnetization -0.2973135 augmentation part 200.2130689 magnetization 0.0150894 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.202351 electrons x Angstroem Tr[quadrupol] -14377.183887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001198 eV added-field ion interaction -10.778743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64920E-01 rms(broyden)= 0.64918E-01 rms(prec ) = 0.66450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4506 24.1884 4.6479 3.0440 3.0440 1.7870 1.7870 1.2255 1.2255 1.1547 1.1547 1.2172 1.1594 1.1594 0.7655 0.7655 0.5905 0.5905 0.6389 0.6389 0.5654 0.5654 0.4884 0.1172 0.3730 0.3406 0.3106 0.3106 0.3043 0.2990 0.2695 0.2514 0.2483 0.2483 0.2048 0.2010 0.1936 0.1625 0.1692 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.87237340 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403693.26700344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61531040 PAW double counting = 61086.64134369 -59464.95746779 entropy T*S EENTRO = 0.00057829 eigenvalues EBANDS = -2469.20917776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38743091 eV energy without entropy = -415.38800919 energy(sigma->0) = -415.38762367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11967 total energy-change (2. order) :-0.3068167E-01 (-0.1087907E-02) number of electron 674.0000010 magnetization 0.1078395 augmentation part 200.2108088 magnetization 0.2767125 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.162864 electrons x Angstroem Tr[quadrupol] -14376.143464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction -8.189453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48798E-01 rms(broyden)= 0.48797E-01 rms(prec ) = 0.50566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 23.9167 5.4471 3.0948 3.0948 1.7750 1.7750 1.2263 1.2263 1.5308 1.1944 1.1944 1.0895 1.0895 0.7810 0.7810 0.5905 0.5905 0.6419 0.6419 0.5561 0.5561 0.5123 0.4669 0.1172 0.3627 0.3345 0.3106 0.3106 0.3035 0.2918 0.2700 0.2520 0.2482 0.2482 0.2048 0.2010 0.1936 0.1625 0.1692 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.46208585 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403672.91433974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56172448 PAW double counting = 61095.10281006 -59473.40661407 entropy T*S EENTRO = -0.00095817 eigenvalues EBANDS = -2492.13943329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41811258 eV energy without entropy = -415.41715441 energy(sigma->0) = -415.41779319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11156 total energy-change (2. order) :-0.9311213E-02 (-0.4173801E-03) number of electron 674.0000010 magnetization 0.2021912 augmentation part 200.2087610 magnetization 0.2477101 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.150325 electrons x Angstroem Tr[quadrupol] -14375.637783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000661 eV added-field ion interaction -7.558913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35224E-01 rms(broyden)= 0.35223E-01 rms(prec ) = 0.36996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 23.6338 6.2405 3.2203 3.2203 1.7686 1.7686 1.6894 1.2265 1.2265 1.2360 1.2360 1.1000 1.1000 0.8031 0.8031 0.5906 0.5906 0.6373 0.6373 0.6633 0.6633 0.5358 0.5358 0.1172 0.3854 0.3526 0.3105 0.3105 0.3106 0.2962 0.2962 0.2660 0.2514 0.2481 0.2481 0.2048 0.2010 0.1936 0.1625 0.1692 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.09274086 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403664.49574585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54788215 PAW double counting = 61099.14002332 -59477.44102753 entropy T*S EENTRO = -0.00159160 eigenvalues EBANDS = -2501.18631743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42742379 eV energy without entropy = -415.42583219 energy(sigma->0) = -415.42689326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10817 total energy-change (2. order) :-0.5381323E-01 (-0.2090810E-03) number of electron 674.0000010 magnetization 0.1760649 augmentation part 200.2107724 magnetization 0.1784566 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.151558 electrons x Angstroem Tr[quadrupol] -14375.483875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000672 eV added-field ion interaction -6.264359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29748E-01 rms(broyden)= 0.29747E-01 rms(prec ) = 0.31777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 23.3401 7.5779 3.3010 3.3010 1.7878 1.7878 1.2265 1.2265 1.5741 1.2457 1.2457 1.1748 1.1748 0.8684 0.8684 0.5905 0.5905 0.6555 0.6555 0.6782 0.6782 0.5637 0.5637 0.4466 0.1172 0.3670 0.3468 0.3105 0.3105 0.3039 0.2991 0.2775 0.2597 0.2524 0.2477 0.2477 0.2048 0.2010 0.1936 0.1625 0.1692 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.38728339 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403661.02061960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48685628 PAW double counting = 61099.15005044 -59477.46867250 entropy T*S EENTRO = -0.00178441 eigenvalues EBANDS = -2505.93096292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48123702 eV energy without entropy = -415.47945261 energy(sigma->0) = -415.48064222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11173 total energy-change (2. order) :-0.6283815E-01 (-0.1913848E-03) number of electron 674.0000010 magnetization 0.1112774 augmentation part 200.2107962 magnetization 0.1058483 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.154904 electrons x Angstroem Tr[quadrupol] -14375.337287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000702 eV added-field ion interaction -5.940479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22246E-01 rms(broyden)= 0.22246E-01 rms(prec ) = 0.23904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 23.1789 9.0584 3.3341 3.3341 1.8946 1.8946 1.2265 1.2265 1.3546 1.3546 1.2325 1.2325 1.0282 1.0282 1.0191 0.7602 0.7602 0.5905 0.5905 0.6423 0.6423 0.6291 0.5279 0.5279 0.1172 0.3873 0.3598 0.3105 0.3105 0.3245 0.3029 0.2958 0.2714 0.2529 0.2489 0.2481 0.2481 0.2048 0.2010 0.1936 0.1625 0.1692 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.71113416 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403658.55071238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42325591 PAW double counting = 61097.70359458 -59476.01595287 entropy T*S EENTRO = -0.00182079 eigenvalues EBANDS = -2508.73018608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54407517 eV energy without entropy = -415.54225439 energy(sigma->0) = -415.54346824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11227 total energy-change (2. order) :-0.5504178E-01 (-0.1336888E-03) number of electron 674.0000010 magnetization -0.0183349 augmentation part 200.2049604 magnetization -0.0159658 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.163330 electrons x Angstroem Tr[quadrupol] -14375.241279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000780 eV added-field ion interaction -6.263635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13418E-01 rms(broyden)= 0.13417E-01 rms(prec ) = 0.14464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 23.2816 9.9879 3.3580 3.3580 1.9348 1.9348 1.2265 1.2265 1.5253 1.5253 1.2385 1.2385 1.0742 1.0742 1.0795 0.7876 0.7876 0.5905 0.5905 0.6484 0.6484 0.5830 0.5830 0.5624 0.4726 0.1172 0.3848 0.3537 0.3106 0.3106 0.3186 0.2983 0.2983 0.2048 0.2010 0.2694 0.2520 0.2488 0.2488 0.2456 0.1936 0.1625 0.1692 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.38789965 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403658.20187896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38401618 PAW double counting = 61095.77718588 -59474.03739654 entropy T*S EENTRO = -0.00167781 eigenvalues EBANDS = -2508.82387765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59911695 eV energy without entropy = -415.59743914 energy(sigma->0) = -415.59855768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.3069289E-01 (-0.4355614E-04) number of electron 674.0000010 magnetization -0.0893929 augmentation part 200.2028353 magnetization -0.0610798 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.171685 electrons x Angstroem Tr[quadrupol] -14375.261617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000862 eV added-field ion interaction -6.584052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11189E-01 rms(broyden)= 0.11189E-01 rms(prec ) = 0.11972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 23.7383 8.9242 2.4231 2.4231 1.7874 1.7874 1.2375 1.2375 1.2987 1.2987 1.0743 1.0743 1.2168 0.8187 0.8187 0.7106 0.7106 0.5471 0.5471 0.5202 0.5202 0.4117 0.3727 0.3606 0.1624 0.1675 0.1692 0.3093 0.3002 0.3002 0.1940 0.2009 0.2096 0.2663 0.2663 0.2607 0.2417 0.2417 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.06740080 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403659.27556029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36230268 PAW double counting = 61095.84589578 -59474.09524220 entropy T*S EENTRO = -0.00161635 eigenvalues EBANDS = -2507.44960255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62980984 eV energy without entropy = -415.62819349 energy(sigma->0) = -415.62927106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11050 total energy-change (2. order) :-0.8141853E-02 (-0.4220594E-04) number of electron 674.0000010 magnetization -0.0445616 augmentation part 200.1999931 magnetization -0.0070379 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.192910 electrons x Angstroem Tr[quadrupol] -14375.434123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001089 eV added-field ion interaction -7.973559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10905E-01 rms(broyden)= 0.10904E-01 rms(prec ) = 0.11940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 23.5986 10.0399 2.5553 2.5553 2.1127 2.1127 1.2506 1.2506 1.3387 1.3387 1.1066 1.1066 0.9769 0.8490 0.8490 0.7428 0.6920 0.6920 0.5996 0.4976 0.4976 0.5176 0.3902 0.3604 0.1623 0.1692 0.1675 0.1941 0.2010 0.2098 0.3240 0.2569 0.2569 0.3019 0.3019 0.2918 0.2653 0.2408 0.2459 0.2487 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.67766736 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403664.59544148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37077230 PAW double counting = 61094.34250688 -59472.57961664 entropy T*S EENTRO = -0.00161519 eigenvalues EBANDS = -2500.76883721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63795169 eV energy without entropy = -415.63633651 energy(sigma->0) = -415.63741330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11010 total energy-change (2. order) :-0.3239400E-01 (-0.2899540E-04) number of electron 674.0000010 magnetization -0.0008163 augmentation part 200.1963399 magnetization 0.0229981 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.197842 electrons x Angstroem Tr[quadrupol] -14375.428102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001145 eV added-field ion interaction -8.177408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54974E-02 rms(broyden)= 0.54971E-02 rms(prec ) = 0.59179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 23.4608 11.1854 2.7849 2.4501 2.0380 2.0380 1.2514 1.2514 1.4498 1.4498 1.0575 1.0575 1.0671 1.0671 0.8287 0.8287 0.7020 0.7020 0.5549 0.5549 0.5588 0.5205 0.4150 0.3960 0.3562 0.1621 0.1675 0.1692 0.2017 0.2017 0.1944 0.2012 0.3241 0.3016 0.3016 0.2882 0.2740 0.2740 0.2550 0.2486 0.2486 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.47376112 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403665.78923910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35106857 PAW double counting = 61096.56401753 -59474.80313115 entropy T*S EENTRO = -0.00170125 eigenvalues EBANDS = -2499.38173370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67034569 eV energy without entropy = -415.66864444 energy(sigma->0) = -415.66977861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9785 total energy-change (2. order) :-0.1802006E-01 (-0.1210390E-04) number of electron 674.0000010 magnetization -0.0170589 augmentation part 200.1950165 magnetization -0.0074630 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.202938 electrons x Angstroem Tr[quadrupol] -14375.439717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001205 eV added-field ion interaction -8.388049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41489E-02 rms(broyden)= 0.41485E-02 rms(prec ) = 0.46686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 23.5183 11.5737 3.1035 2.3214 1.9456 1.9456 1.2518 1.2518 1.5205 1.5205 1.0886 1.0886 1.1664 1.1664 0.8495 0.8495 0.7120 0.7120 0.5867 0.5867 0.5379 0.5217 0.4296 0.3976 0.3556 0.3368 0.1621 0.1675 0.1692 0.2079 0.2079 0.1944 0.2012 0.3113 0.3006 0.3006 0.2861 0.2713 0.2713 0.2535 0.2481 0.2481 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.26306078 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403666.79424894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33951438 PAW double counting = 61097.15661911 -59475.40000013 entropy T*S EENTRO = -0.00174730 eigenvalues EBANDS = -2498.16817594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68836576 eV energy without entropy = -415.68661845 energy(sigma->0) = -415.68778332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8353 total energy-change (2. order) :-0.9615441E-02 (-0.4401135E-05) number of electron 674.0000010 magnetization -0.0521454 augmentation part 200.1952663 magnetization -0.0414993 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.208726 electrons x Angstroem Tr[quadrupol] -14375.450539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001275 eV added-field ion interaction -9.250062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40942E-02 rms(broyden)= 0.40939E-02 rms(prec ) = 0.46894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 23.6828 11.6378 3.3908 2.4709 1.9820 1.9820 1.2469 1.2469 1.4461 1.4461 1.2681 1.2681 1.0988 1.0988 0.8567 0.8567 0.7205 0.7205 0.6450 0.6450 0.5187 0.5090 0.5090 0.4294 0.3967 0.3534 0.1624 0.1675 0.1692 0.3274 0.1939 0.2013 0.2107 0.3040 0.3040 0.2952 0.2709 0.2709 0.2683 0.2366 0.2516 0.2516 0.2469 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.40097851 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403667.93438957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33247002 PAW double counting = 61096.60288687 -59474.85024599 entropy T*S EENTRO = -0.00173315 eigenvalues EBANDS = -2496.16456018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69798120 eV energy without entropy = -415.69624805 energy(sigma->0) = -415.69740348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7890 total energy-change (2. order) :-0.5447622E-02 (-0.3319483E-05) number of electron 674.0000010 magnetization -0.0406287 augmentation part 200.1954817 magnetization -0.0221101 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.214393 electrons x Angstroem Tr[quadrupol] -14375.508619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction -9.501206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45949E-02 rms(broyden)= 0.45947E-02 rms(prec ) = 0.48484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 17.9854 10.1972 3.4254 2.5816 1.7929 1.7929 1.7328 1.0960 1.0960 1.2346 1.2346 0.9902 0.9902 0.8823 0.8823 0.6904 0.6904 0.5086 0.5086 0.4308 0.4308 0.3910 0.3572 0.3572 0.3334 0.1629 0.1692 0.1675 0.1862 0.1927 0.2020 0.3087 0.2979 0.2979 0.2708 0.2434 0.2480 0.2480 0.2477 0.2541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.14976439 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403669.32892812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32978540 PAW double counting = 61095.96129730 -59474.21001467 entropy T*S EENTRO = -0.00173658 eigenvalues EBANDS = -2494.52020883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70342882 eV energy without entropy = -415.70169224 energy(sigma->0) = -415.70284996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7491 total energy-change (2. order) :-0.2102731E-02 (-0.2727180E-05) number of electron 674.0000010 magnetization -0.0334636 augmentation part 200.1952228 magnetization -0.0169944 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.220804 electrons x Angstroem Tr[quadrupol] -14375.194897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001426 eV added-field ion interaction -17.032060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35144E-02 rms(broyden)= 0.35142E-02 rms(prec ) = 0.39507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 18.0911 10.6885 3.7561 2.5730 1.9377 1.8027 1.8027 1.0972 1.0972 1.2289 1.2289 0.9919 0.9919 0.8448 0.8448 0.8100 0.6841 0.6841 0.5487 0.4725 0.4725 0.3876 0.3481 0.3481 0.1629 0.1695 0.1675 0.1827 0.1930 0.2020 0.3382 0.3213 0.3089 0.3089 0.2883 0.2708 0.2424 0.2484 0.2484 0.2476 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.61882818 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403670.77502014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33196507 PAW double counting = 61095.93821041 -59474.18836610 entropy T*S EENTRO = -0.00172322 eigenvalues EBANDS = -2485.54603803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70553155 eV energy without entropy = -415.70380833 energy(sigma->0) = -415.70495714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7162 total energy-change (2. order) :-0.1868420E-02 (-0.2175124E-05) number of electron 674.0000010 magnetization -0.0349706 augmentation part 200.1945972 magnetization -0.0218171 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.225032 electrons x Angstroem Tr[quadrupol] -14375.045563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001481 eV added-field ion interaction -20.715245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26722E-02 rms(broyden)= 0.26719E-02 rms(prec ) = 0.34535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 18.1715 10.6576 4.3410 2.5779 1.8899 1.8899 1.8640 1.0987 1.0987 0.9929 0.9929 1.0889 1.0889 1.0822 0.9128 0.9128 0.6956 0.6956 0.5520 0.5520 0.4910 0.3822 0.3822 0.3891 0.3856 0.1628 0.1675 0.1695 0.1814 0.3358 0.1930 0.2014 0.3120 0.2987 0.2987 0.2780 0.2701 0.2408 0.2469 0.2472 0.2480 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.93558845 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403671.61191242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33318358 PAW double counting = 61095.65872537 -59473.90535794 entropy T*S EENTRO = -0.00174587 eigenvalues EBANDS = -2481.03249343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70739997 eV energy without entropy = -415.70565410 energy(sigma->0) = -415.70681801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6475 total energy-change (2. order) :-0.8122389E-03 (-0.6922056E-06) number of electron 674.0000010 magnetization -0.0382323 augmentation part 200.1944182 magnetization -0.0260500 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.227370 electrons x Angstroem Tr[quadrupol] -14375.001806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001512 eV added-field ion interaction -22.287244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16433E-02 rms(broyden)= 0.16429E-02 rms(prec ) = 0.17858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 18.1859 11.0899 4.7470 2.5708 1.9959 1.9959 1.8882 1.1010 1.1010 1.0248 1.0248 1.1470 1.1470 1.1903 0.8613 0.8613 0.8037 0.6879 0.6879 0.5252 0.5252 0.4969 0.1390 0.4131 0.3867 0.3662 0.3662 0.1621 0.1675 0.1690 0.1935 0.2013 0.3356 0.3131 0.2984 0.2984 0.2752 0.2693 0.2405 0.2488 0.2488 0.2470 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.36355832 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403672.30318449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33410331 PAW double counting = 61095.40214437 -59473.64778377 entropy T*S EENTRO = -0.00174704 eigenvalues EBANDS = -2478.77191519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70821221 eV energy without entropy = -415.70646517 energy(sigma->0) = -415.70762986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6411 total energy-change (2. order) :-0.5923479E-03 (-0.4144990E-06) number of electron 674.0000010 magnetization -0.0343929 augmentation part 200.1944446 magnetization -0.0228641 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.229024 electrons x Angstroem Tr[quadrupol] -14375.020393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001534 eV added-field ion interaction -22.449362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16304E-02 rms(broyden)= 0.16301E-02 rms(prec ) = 0.16766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 18.2920 11.4971 4.8057 2.5866 2.0148 2.0148 1.9307 1.0959 1.0959 1.0355 1.0355 1.1720 1.1720 1.1137 0.8601 0.8601 0.8734 0.6864 0.6864 0.6064 0.5654 0.4884 0.4489 0.1354 0.3644 0.3644 0.3890 0.3782 0.1622 0.1675 0.1690 0.1935 0.2012 0.3356 0.3128 0.2975 0.2975 0.2752 0.2685 0.2406 0.2486 0.2486 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.20141850 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403672.80187598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33430592 PAW double counting = 61095.07248849 -59473.31688371 entropy T*S EENTRO = -0.00174704 eigenvalues EBANDS = -2478.11312304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70880456 eV energy without entropy = -415.70705752 energy(sigma->0) = -415.70822221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1531045E-03 (-0.1385473E-06) number of electron 674.0000010 magnetization -0.0265539 augmentation part 200.1944729 magnetization -0.0165208 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.229661 electrons x Angstroem Tr[quadrupol] -14375.023951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001543 eV added-field ion interaction -22.511815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14926E-02 rms(broyden)= 0.14922E-02 rms(prec ) = 0.15640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 12.3934 7.7811 5.8972 2.2925 2.0932 2.0932 1.2947 1.2947 1.3425 1.3425 0.9940 0.9940 0.8602 0.8602 0.9186 0.7466 0.7466 0.5473 0.5473 0.5587 0.5204 0.1138 0.3809 0.3809 0.3669 0.1621 0.1690 0.1674 0.1937 0.3435 0.3073 0.3010 0.3010 0.2773 0.2735 0.2655 0.2419 0.2474 0.2474 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.13895697 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403672.93505251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33425218 PAW double counting = 61095.00374832 -59473.24790838 entropy T*S EENTRO = -0.00174913 eigenvalues EBANDS = -2477.91781741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70895766 eV energy without entropy = -415.70720853 energy(sigma->0) = -415.70837462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6354 total energy-change (2. order) :-0.1499479E-03 (-0.3694564E-06) number of electron 674.0000010 magnetization -0.0246049 augmentation part 200.1946550 magnetization -0.0168733 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.227137 electrons x Angstroem Tr[quadrupol] -14375.692085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001509 eV added-field ion interaction -9.388289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27704E-02 rms(broyden)= 0.27701E-02 rms(prec ) = 0.39401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 12.3877 8.4812 5.7994 2.3426 2.0783 2.0783 1.2005 1.2005 1.3696 1.3696 1.0262 1.0262 0.8865 0.8865 0.9455 0.7574 0.7574 0.6019 0.6019 0.0312 0.5403 0.5351 0.3812 0.3812 0.3692 0.3599 0.1627 0.1689 0.1674 0.1937 0.3225 0.3036 0.2996 0.2866 0.2737 0.2737 0.2654 0.2419 0.2468 0.2468 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.26251603 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403673.22833753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33438279 PAW double counting = 61094.99384508 -59473.23892833 entropy T*S EENTRO = -0.00174276 eigenvalues EBANDS = -2490.74745519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70910761 eV energy without entropy = -415.70736485 energy(sigma->0) = -415.70852669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3662 total energy-change (2. order) : 0.2476476E-04 (-0.6811007E-07) number of electron 674.0000010 magnetization -0.0218054 augmentation part 200.1946777 magnetization -0.0145856 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.225644 electrons x Angstroem Tr[quadrupol] -14376.034028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001490 eV added-field ion interaction -2.594224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34075E-02 rms(broyden)= 0.34074E-02 rms(prec ) = 0.49637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 12.4105 8.4787 6.0686 2.3551 2.0917 2.0917 1.1662 1.1662 1.4094 1.4094 1.0436 1.0436 0.8883 0.8883 0.9441 0.7729 0.7729 0.0067 0.5899 0.5899 0.5581 0.5302 0.4129 0.3882 0.1640 0.1688 0.1675 0.3652 0.3518 0.1938 0.3203 0.3203 0.3005 0.2952 0.2867 0.2740 0.2666 0.2562 0.2420 0.2452 0.2452 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.05660146 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403673.20621728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33436869 PAW double counting = 61095.01492632 -59473.26004854 entropy T*S EENTRO = -0.00174216 eigenvalues EBANDS = -2497.56358362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70908285 eV energy without entropy = -415.70734068 energy(sigma->0) = -415.70850212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4964 total energy-change (2. order) :-0.5088407E-04 (-0.1339166E-06) number of electron 674.0000010 magnetization -0.0217963 augmentation part 200.1946865 magnetization -0.0152756 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.225102 electrons x Angstroem Tr[quadrupol] -14376.174833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001482 eV added-field ion interaction 0.098470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45623E-02 rms(broyden)= 0.45621E-02 rms(prec ) = 0.67307E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2533 12.5777 8.9123 5.8668 2.3687 2.0971 2.0971 1.4352 1.4352 1.1408 1.1408 1.0575 1.0575 0.8978 0.8978 0.9391 0.8000 0.8000 0.6360 0.6360 0.0163 0.5517 0.5186 0.5186 0.3940 0.3743 0.3743 0.3726 0.1627 0.1674 0.1688 0.1936 0.3273 0.3080 0.3080 0.3013 0.2839 0.2341 0.2706 0.2633 0.2405 0.2546 0.2480 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74930274 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403673.27931622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33451035 PAW double counting = 61095.01634333 -59473.26152635 entropy T*S EENTRO = -0.00173928 eigenvalues EBANDS = -2500.18332059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70913373 eV energy without entropy = -415.70739445 energy(sigma->0) = -415.70855397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2783 total energy-change (2. order) :-0.2957029E-05 (-0.1837013E-07) number of electron 674.0000010 magnetization -0.0217963 augmentation part 200.1946865 magnetization -0.0152756 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.224824 electrons x Angstroem Tr[quadrupol] -14376.278294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001479 eV added-field ion interaction 2.110713 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76154872 Ewald energy TEWEN = 353725.96597898 -Hartree energ DENC = -403673.27936339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33451063 PAW double counting = 61095.01642368 -59473.26160832 entropy T*S EENTRO = -0.00173888 eigenvalues EBANDS = -2502.19552142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70913669 eV energy without entropy = -415.70739781 energy(sigma->0) = -415.70855706 -------------------------------------------------------------------------------------------------------- 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 -73.8158 2 -73.8052 3 -73.8093 4 -73.8186 5 -73.8153 6 -73.8181 7 -73.8140 8 -73.8177 9 -73.8233 10 -73.8048 11 -73.8154 12 -73.8031 13 -73.8199 14 -73.8142 15 -73.8203 16 -73.8104 17 -74.3273 18 -74.3410 19 -74.3238 20 -74.3286 21 -74.3258 22 -74.3370 23 -74.3222 24 -74.3449 25 -74.3300 26 -74.3273 27 -74.3326 28 -74.3261 29 -74.3391 30 -74.3348 31 -74.3341 32 -74.3386 33 -74.3468 34 -74.3266 35 -74.3540 36 -74.3316 37 -74.3242 38 -74.3183 39 -74.3282 40 -74.3295 41 -74.3284 42 -74.3255 43 -74.3313 44 -74.3259 45 -74.3150 46 -74.3279 47 -74.3539 48 -74.3190 49 -73.8225 50 -73.7974 51 -73.8432 52 -73.8112 53 -73.8704 54 -73.7839 55 -73.8257 56 -73.8154 57 -73.8115 58 -73.8095 59 -73.8107 60 -73.8105 61 -73.8204 62 -73.8500 63 -73.7943 64 -73.8152 65 -39.5423 66 -40.1471 67 -39.7617 68 -40.2100 69 -75.7528 70 -76.2236 71 -77.0602 72 -76.7530 73 -95.3215 E-fermi : -0.1630 XC(G=0): -5.1338 alpha+bet : -5.3807 Fermi energy: -0.1629841557 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. 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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) -37.70923 E6 (eV) : -19.9390 E8 (eV) : -17.7703 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389275.75968388582.28871************ -425.16099 -175.43646 -4.72068 Hartree399552.41987399041.44692************ -286.37142 -158.63619 30.99156 E(xc) -2990.50016 -2991.03872 -3009.10028 -0.58143 -0.20144 -0.17395 Local ************************806894.61636 692.95077 331.89542 -34.47812 n-local 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-.152E+02 -.209E-02 -.219E-03 -.586E-01 ----------------------------------------------------------------------------------------------- -.647E+02 -.355E+02 -.263E+01 0.284E-13 0.711E-13 0.114E-11 0.647E+02 0.355E+02 -.116E+02 -.599E-02 0.161E-02 0.142E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00161 6.36618 0.02011 0.001882 -0.003467 -0.004090 9.61850 8.76676 0.01582 0.002317 -0.002159 0.003829 8.23232 6.36703 0.02022 -0.000842 -0.000866 -0.016846 6.84433 8.76716 0.02686 0.000454 -0.002267 -0.007349 12.38659 3.96467 0.02118 0.004611 -0.001296 -0.002468 11.00363 1.56244 0.03064 0.002143 -0.000965 -0.000231 9.61777 3.96463 0.02313 -0.000444 -0.001790 -0.012103 2.68861 1.56528 0.02081 -0.000618 0.002330 -0.003294 15.15971 8.76652 0.03142 0.004344 -0.002127 -0.000984 13.77164 6.36765 0.01681 0.004180 -0.002669 -0.003907 12.38692 8.76607 0.02278 0.003487 -0.000619 0.004702 5.45866 6.36668 0.01676 0.003169 -0.003409 -0.007552 8.23070 1.56241 0.02675 0.001672 0.001878 -0.002630 6.84662 3.96363 0.02075 -0.001664 0.001058 -0.005914 5.45976 1.56321 0.02572 0.001287 -0.002319 -0.008099 4.07309 3.96397 0.01675 0.002557 0.002079 -0.011453 12.38742 7.16128 2.31770 0.002915 -0.001839 -0.005947 11.00337 4.75771 2.31800 -0.001815 -0.001311 -0.011448 9.61823 7.16449 2.31455 -0.003619 -0.003463 -0.006787 13.77344 4.76029 2.30762 0.004252 -0.000677 0.000192 11.00323 9.56072 2.32347 0.001023 0.002142 -0.002003 4.07708 2.36117 2.31941 -0.005740 -0.001065 -0.017903 8.23491 9.56590 2.31457 -0.004857 -0.003804 -0.001780 12.39297 2.35723 2.32192 -0.001796 0.006367 0.004446 8.23229 4.76017 2.31233 -0.004583 0.000993 -0.004091 6.84340 7.16144 2.31390 0.005456 -0.003157 0.000173 5.45864 4.75875 2.30719 0.002781 0.004204 -0.009591 15.15996 7.15910 2.31712 0.002377 0.001297 -0.003462 9.61915 2.35521 2.32160 -0.002035 0.005737 0.000167 13.77292 9.56059 2.32667 0.003960 -0.000731 -0.002779 6.84550 2.35879 2.32196 0.001636 0.002097 -0.008456 16.54699 9.55487 2.33496 0.001892 -0.000511 -0.003414 5.46102 3.15255 4.57342 0.003649 0.001785 -0.014683 4.06884 5.55253 4.55360 0.004116 0.005869 0.008834 2.68360 3.15215 4.57338 -0.003687 0.002800 0.000922 12.38374 5.55059 4.56887 0.001372 0.000821 -0.009994 6.84595 0.75599 4.58685 0.003373 0.004648 -0.004936 11.00184 7.95671 4.58108 0.003128 0.001555 -0.010277 4.07284 0.75851 4.58195 -0.001389 -0.005739 -0.007003 13.77368 7.96170 4.57698 -0.000559 -0.002619 -0.002393 9.62161 5.55326 4.56643 -0.019062 0.005535 0.019442 8.24094 3.15082 4.57081 -0.015358 0.008702 0.004748 6.84571 5.55584 4.55654 0.000545 -0.005395 0.019783 11.00522 3.14560 4.57941 -0.009117 0.014533 0.000634 8.23065 7.97068 4.56316 0.004134 -0.036114 0.027010 1.30013 0.75460 4.58668 -0.002047 -0.000737 -0.012391 5.45911 7.95051 4.59142 0.000032 -0.006137 0.000268 9.61867 0.75188 4.59089 -0.003293 0.004356 -0.005100 6.84870 3.93724 6.84338 -0.006158 0.004966 0.004914 5.45506 1.54322 6.88534 0.013294 0.013054 -0.020935 4.05102 3.93907 6.84102 0.028143 -0.007694 -0.019210 8.23085 1.54721 6.88931 -0.000725 0.005340 -0.020916 5.45443 6.34729 6.85118 0.000306 -0.009752 -0.015153 15.15355 8.75364 6.89247 0.000688 0.000747 -0.014265 13.75373 6.35875 6.84160 -0.000791 -0.002749 -0.004752 12.38432 8.75452 6.88668 -0.001767 0.011397 -0.016439 2.67931 1.54476 6.88541 0.004173 0.000505 -0.021838 12.37821 3.94923 6.87771 -0.009692 0.002748 -0.017967 10.99869 1.54817 6.89313 -0.009784 0.010793 -0.024250 9.62279 3.94715 6.87608 -0.005794 0.000987 -0.049014 9.61641 8.75727 6.88068 -0.009938 -0.019223 -0.023241 8.24365 6.36727 6.83296 -0.013901 0.057119 -0.135642 6.84655 8.75706 6.88544 0.000234 -0.020807 -0.025460 11.00232 6.35459 6.87845 -0.025049 -0.013917 -0.021915 8.35167 3.63788 9.66193 0.198040 -0.637218 1.014497 8.19128 5.40176 8.79343 2.345066 1.331008 -1.614689 5.53213 4.87527 9.57297 1.034510 -0.299575 0.418363 4.71905 6.17046 9.55677 -0.070060 0.728676 0.353672 7.67771 5.11129 9.52682 -2.523805 -0.901498 2.461353 4.72599 5.26814 9.23075 -1.014268 -0.176584 -0.656459 8.61099 3.31597 10.64740 -0.955622 -0.394036 -0.267135 6.31777 4.55215 11.46042 1.215277 -1.206543 0.346407 7.78934 4.47307 11.40539 -0.188593 1.538726 -1.493720 ----------------------------------------------------------------------------------- total drift: -0.000495 0.000026 0.006270 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.4183688211 eV energy without entropy= -453.4166299413 energy(sigma->0) = -453.41778919 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.792 2 0.375 0.214 7.204 7.792 3 0.375 0.214 7.204 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.203 7.793 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.204 7.793 8 0.375 0.214 7.203 7.792 9 0.376 0.214 7.202 7.792 10 0.374 0.213 7.204 7.792 11 0.375 0.214 7.203 7.792 12 0.375 0.213 7.204 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.204 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.273 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.198 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.273 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 7.199 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.197 7.836 31 0.366 0.273 7.198 7.837 32 0.365 0.273 7.197 7.835 33 0.366 0.275 7.195 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 7.197 7.836 37 0.365 0.272 7.197 7.834 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.197 7.835 40 0.365 0.273 7.197 7.835 41 0.366 0.273 7.197 7.836 42 0.366 0.273 7.197 7.836 43 0.366 0.274 7.197 7.837 44 0.366 0.273 7.198 7.837 45 0.366 0.273 7.200 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.831 48 0.365 0.273 7.198 7.835 49 0.372 0.214 7.213 7.799 50 0.375 0.213 7.204 7.792 51 0.367 0.212 7.209 7.788 52 0.375 0.215 7.202 7.792 53 0.363 0.215 7.206 7.784 54 0.374 0.213 7.205 7.792 55 0.376 0.215 7.208 7.799 56 0.376 0.215 7.201 7.791 57 0.375 0.214 7.201 7.791 58 0.375 0.214 7.203 7.792 59 0.375 0.214 7.201 7.790 60 0.376 0.216 7.207 7.800 61 0.376 0.215 7.201 7.792 62 0.381 0.223 7.215 7.819 63 0.374 0.213 7.204 7.791 64 0.375 0.215 7.202 7.792 65 1.036 0.645 0.330 2.011 66 1.226 0.783 0.387 2.396 67 1.185 0.685 0.372 2.242 68 1.198 0.654 0.367 2.220 69 0.151 0.633 0.000 0.784 70 0.147 0.643 0.000 0.790 71 0.152 0.628 0.000 0.780 72 0.155 0.620 0.000 0.776 73 0.533 0.662 0.084 1.279 -------------------------------------------------- tot 29.47 21.56 462.39 513.41 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 -0.02 -0.02 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): 5735.343 User time (sec): 4458.951 System time (sec): 1276.392 Elapsed time (sec): 5739.242 Maximum memory used (kb): 213896. Average memory used (kb): N/A Minor page faults: 151502 Major page faults: 0 Voluntary context switches: 3002