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 2024.09.17 16:00:15 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- 11 2.77 2 2.77 3 2.77 7 2.77 5 2.77 10 2.77 18 2.78 17 2.78 19 2.78 2 0.411 0.913 0.001- 1 2.77 3 2.77 4 2.77 8 2.77 11 2.77 15 2.77 23 2.79 21 2.79 19 2.79 3 0.411 0.663 0.001- 14 2.77 7 2.77 1 2.77 2 2.77 4 2.77 12 2.77 19 2.78 25 2.78 26 2.78 4 0.161 0.913 0.001- 9 2.77 6 2.77 8 2.77 12 2.77 2 2.77 3 2.77 23 2.78 32 2.78 26 2.78 5 0.911 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.79 6 0.911 0.163 0.001- 4 2.77 13 2.77 9 2.77 8 2.77 7 2.77 5 2.77 29 2.78 32 2.78 24 2.79 7 0.661 0.413 0.001- 6 2.77 5 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.78 29 2.78 25 2.78 8 0.161 0.163 0.001- 5 2.77 6 2.77 4 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.79 22 2.79 9 0.911 0.913 0.001- 12 2.77 4 2.77 10 2.77 13 2.77 6 2.77 11 2.77 30 2.78 32 2.78 28 2.78 10 0.911 0.663 0.001- 12 2.77 9 2.77 16 2.77 11 2.77 1 2.77 5 2.77 28 2.78 17 2.78 20 2.78 11 0.661 0.913 0.001- 13 2.77 9 2.77 10 2.77 1 2.77 15 2.77 2 2.77 30 2.78 21 2.78 17 2.78 12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 4 2.77 3 2.77 14 2.77 28 2.78 26 2.78 27 2.78 13 0.661 0.163 0.001- 11 2.77 6 2.77 9 2.77 15 2.77 7 2.77 14 2.77 29 2.78 30 2.78 31 2.79 14 0.411 0.413 0.001- 15 2.77 3 2.77 16 2.77 7 2.77 13 2.77 12 2.77 25 2.78 31 2.78 27 2.79 15 0.411 0.163 0.001- 14 2.77 13 2.77 11 2.77 16 2.77 2 2.77 8 2.77 21 2.78 31 2.78 22 2.79 16 0.161 0.413 0.001- 10 2.77 12 2.77 5 2.77 14 2.77 8 2.77 15 2.77 20 2.78 22 2.78 27 2.78 17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 28 2.77 20 2.77 30 2.77 18 2.77 19 2.77 21 2.77 10 2.78 11 2.78 1 2.78 18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 24 2.77 17 2.77 29 2.77 19 2.77 20 2.77 25 2.77 5 2.78 7 2.78 1 2.78 19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 18 2.77 25 2.77 21 2.77 23 2.77 26 2.77 17 2.77 3 2.78 1 2.78 2 2.79 20 0.995 0.496 0.080- 36 2.76 34 2.77 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 35 2.77 18 2.77 16 2.78 10 2.78 5 2.79 21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 11 2.78 15 2.78 2 2.79 22 0.245 0.247 0.080- 35 2.76 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77 16 2.78 15 2.79 8 2.79 23 0.245 0.996 0.080- 46 2.76 39 2.76 45 2.77 32 2.77 21 2.77 24 2.77 19 2.77 22 2.77 26 2.77 4 2.78 8 2.78 2 2.79 24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 18 2.77 20 2.77 23 2.77 29 2.77 32 2.78 5 2.78 8 2.79 6 2.79 25 0.495 0.496 0.080- 41 2.76 42 2.76 43 2.77 31 2.77 26 2.77 19 2.77 27 2.77 29 2.77 18 2.77 14 2.78 3 2.78 7 2.78 26 0.245 0.746 0.080- 45 2.76 47 2.76 32 2.77 27 2.77 28 2.77 25 2.77 19 2.77 43 2.77 23 2.77 12 2.78 3 2.78 4 2.78 27 0.245 0.496 0.080- 34 2.76 43 2.77 20 2.77 28 2.77 22 2.77 26 2.77 31 2.77 25 2.77 33 2.77 12 2.78 16 2.78 14 2.79 28 0.995 0.746 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 17 2.77 26 2.77 32 2.77 30 2.77 34 2.77 12 2.78 10 2.78 9 2.78 29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.76 18 2.77 25 2.77 30 2.77 31 2.77 24 2.77 32 2.77 6 2.78 13 2.78 7 2.78 30 0.745 0.996 0.080- 37 2.76 40 2.76 48 2.76 32 2.77 17 2.77 21 2.77 29 2.77 28 2.77 31 2.77 9 2.78 11 2.78 13 2.78 31 0.495 0.247 0.080- 42 2.76 37 2.76 33 2.77 25 2.77 22 2.77 27 2.77 21 2.77 29 2.77 30 2.77 15 2.78 14 2.78 13 2.79 32 0.995 0.996 0.080- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 28 2.77 29 2.77 24 2.78 9 2.78 4 2.78 6 2.78 33 0.328 0.329 0.158- 35 2.76 34 2.77 22 2.77 31 2.77 43 2.77 27 2.77 37 2.77 42 2.77 39 2.77 49 2.80 50 2.80 51 2.81 34 0.079 0.579 0.158- 27 2.76 35 2.77 33 2.77 20 2.77 47 2.77 43 2.77 28 2.77 40 2.77 36 2.78 55 2.80 53 2.80 51 2.82 35 0.079 0.329 0.158- 33 2.76 22 2.76 34 2.77 24 2.77 36 2.77 20 2.77 39 2.77 46 2.78 44 2.78 51 2.79 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.76 44 2.77 41 2.77 35 2.77 38 2.77 34 2.78 40 2.78 55 2.79 58 2.81 64 2.81 37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78 38 2.78 50 2.79 56 2.81 52 2.81 38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 40 2.77 39 2.77 45 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.828 0.829 0.157- 17 2.76 28 2.76 30 2.76 47 2.77 37 2.77 38 2.77 48 2.77 34 2.77 36 2.78 55 2.80 54 2.80 56 2.81 41 0.578 0.579 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 44 2.77 36 2.77 43 2.77 38 2.77 45 2.78 62 2.80 64 2.80 60 2.82 42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.76 41 2.77 48 2.77 37 2.77 44 2.77 43 2.77 33 2.77 49 2.79 60 2.82 52 2.83 43 0.328 0.579 0.158- 27 2.77 25 2.77 34 2.77 47 2.77 33 2.77 41 2.77 45 2.77 42 2.77 26 2.77 53 2.80 49 2.81 62 2.81 44 0.828 0.329 0.157- 24 2.76 29 2.76 18 2.77 48 2.77 46 2.77 42 2.77 41 2.77 36 2.77 35 2.78 58 2.80 59 2.81 60 2.81 45 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 43 2.77 47 2.77 38 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.81 46 0.078 0.079 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.078 0.829 0.157- 28 2.76 26 2.76 34 2.77 43 2.77 32 2.77 40 2.77 45 2.77 46 2.77 48 2.78 53 2.79 54 2.80 63 2.80 48 0.828 0.079 0.157- 32 2.76 30 2.76 29 2.76 44 2.77 42 2.77 37 2.77 46 2.77 40 2.77 47 2.78 54 2.80 59 2.80 52 2.81 49 0.415 0.410 0.237- 52 2.75 60 2.76 50 2.78 62 2.78 42 2.79 33 2.80 51 2.80 53 2.81 43 2.81 50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 39 2.79 37 2.79 33 2.80 51 0.162 0.410 0.237- 57 2.77 58 2.77 50 2.78 35 2.79 55 2.79 49 2.80 53 2.80 33 2.81 34 2.82 52 0.662 0.161 0.237- 49 2.75 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 48 2.81 37 2.81 42 2.83 53 0.162 0.664 0.237- 68 2.64 63 2.76 54 2.77 62 2.78 47 2.79 55 2.80 43 2.80 34 2.80 51 2.80 49 2.81 54 0.911 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 47 2.80 48 2.80 40 2.80 55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 51 2.79 34 2.80 53 2.80 40 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.81 37 2.81 57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.80 58 0.911 0.411 0.236- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.161 0.237- 58 2.77 57 2.77 54 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 49 2.76 58 2.76 59 2.77 64 2.77 52 2.77 62 2.77 44 2.81 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.413 0.662 0.237- 66 2.33 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.78 41 2.80 43 2.81 45 2.81 63 0.162 0.912 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80 46 2.81 64 0.662 0.662 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.563 0.346 0.320- 66 2.13 66 0.440 0.566 0.310- 69 1.04 65 2.13 62 2.33 67 0.252 0.494 0.325- 70 0.97 68 1.47 68 0.119 0.625 0.323- 70 0.94 67 1.47 53 2.64 69 0.428 0.510 0.337- 66 1.04 70 0.157 0.531 0.314- 68 0.94 67 0.97 71 0.613 0.382 0.377- 72 0.300 0.522 0.388- 73 0.456 0.458 0.391- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661392140 0.663124740 0.001348940 0.411370900 0.913105690 0.001286620 0.411396010 0.663064580 0.001384090 0.161310710 0.913145420 0.001374950 0.911413410 0.413061010 0.001377700 0.911365740 0.163070670 0.001392220 0.661413920 0.413085510 0.001373770 0.161304790 0.163122550 0.001354920 0.911412920 0.913085390 0.001466800 0.911439830 0.663140360 0.001436650 0.661426130 0.913104950 0.001383150 0.161254190 0.663163900 0.001449310 0.661446500 0.163029870 0.001390950 0.411383920 0.413097860 0.001388240 0.411422900 0.163143830 0.001385830 0.161332940 0.413158720 0.001395610 0.744895520 0.746307180 0.079776980 0.744781810 0.496389480 0.079761280 0.494749130 0.746354760 0.079799710 0.994862500 0.496469710 0.079841800 0.494715230 0.996408710 0.079761580 0.244636250 0.246616730 0.079836380 0.244699480 0.996445800 0.079743550 0.994801770 0.246556130 0.079862750 0.494637660 0.496399000 0.079802060 0.244654030 0.746302480 0.079788670 0.244580970 0.496469930 0.079868780 0.994820530 0.746184270 0.079782640 0.744714040 0.246429720 0.079767010 0.744815730 0.996314820 0.079767060 0.494597270 0.246519640 0.079835690 0.994821860 0.996208120 0.079790820 0.328174070 0.329349270 0.157675020 0.078645210 0.578988120 0.157650850 0.078824600 0.329442630 0.157635270 0.828345270 0.578835060 0.157142520 0.578581870 0.079334810 0.157205220 0.578441390 0.828970470 0.157247440 0.328360500 0.078973830 0.157230940 0.828326520 0.829240640 0.157078630 0.578490220 0.578667090 0.157310230 0.578548880 0.329107840 0.157103420 0.328309760 0.579119970 0.157628530 0.828462560 0.328873540 0.157207760 0.328251370 0.829153750 0.157232540 0.078041060 0.079232910 0.157115380 0.078437490 0.828745430 0.157424860 0.828236810 0.079413930 0.157247020 0.414706950 0.410215230 0.236525450 0.412987370 0.160024330 0.236315380 0.161655940 0.410485510 0.237026850 0.662422370 0.161423180 0.237032890 0.161527960 0.663506260 0.236585710 0.911066870 0.912600780 0.236439910 0.909721310 0.662680420 0.236057240 0.661811350 0.911627660 0.236527940 0.162234220 0.160418650 0.236352300 0.911218960 0.411439760 0.236442980 0.912242290 0.161479410 0.236622040 0.662728410 0.411271100 0.237064270 0.412325540 0.911204550 0.236565670 0.413152460 0.662087880 0.236791620 0.162386690 0.912139490 0.236448660 0.661925500 0.661598280 0.236667580 0.563411240 0.346322640 0.319923410 0.439531110 0.565680910 0.309976980 0.252496510 0.493651320 0.324600710 0.119109240 0.624978570 0.323296440 0.427653100 0.510483200 0.336989720 0.157175650 0.530989810 0.314355670 0.613493970 0.382066260 0.376784160 0.300489980 0.522299180 0.387549690 0.456340890 0.458114240 0.390725950 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66139214 0.66312474 0.00134894 0.41137090 0.91310569 0.00128662 0.41139601 0.66306458 0.00138409 0.16131071 0.91314542 0.00137495 0.91141341 0.41306101 0.00137770 0.91136574 0.16307067 0.00139222 0.66141392 0.41308551 0.00137377 0.16130479 0.16312255 0.00135492 0.91141292 0.91308539 0.00146680 0.91143983 0.66314036 0.00143665 0.66142613 0.91310495 0.00138315 0.16125419 0.66316390 0.00144931 0.66144650 0.16302987 0.00139095 0.41138392 0.41309786 0.00138824 0.41142290 0.16314383 0.00138583 0.16133294 0.41315872 0.00139561 0.74489552 0.74630718 0.07977698 0.74478181 0.49638948 0.07976128 0.49474913 0.74635476 0.07979971 0.99486250 0.49646971 0.07984180 0.49471523 0.99640871 0.07976158 0.24463625 0.24661673 0.07983638 0.24469948 0.99644580 0.07974355 0.99480177 0.24655613 0.07986275 0.49463766 0.49639900 0.07980206 0.24465403 0.74630248 0.07978867 0.24458097 0.49646993 0.07986878 0.99482053 0.74618427 0.07978264 0.74471404 0.24642972 0.07976701 0.74481573 0.99631482 0.07976706 0.49459727 0.24651964 0.07983569 0.99482186 0.99620812 0.07979082 0.32817407 0.32934927 0.15767502 0.07864521 0.57898812 0.15765085 0.07882460 0.32944263 0.15763527 0.82834527 0.57883506 0.15714252 0.57858187 0.07933481 0.15720522 0.57844139 0.82897047 0.15724744 0.32836050 0.07897383 0.15723094 0.82832652 0.82924064 0.15707863 0.57849022 0.57866709 0.15731023 0.57854888 0.32910784 0.15710342 0.32830976 0.57911997 0.15762853 0.82846256 0.32887354 0.15720776 0.32825137 0.82915375 0.15723254 0.07804106 0.07923291 0.15711538 0.07843749 0.82874543 0.15742486 0.82823681 0.07941393 0.15724702 0.41470695 0.41021523 0.23652545 0.41298737 0.16002433 0.23631538 0.16165594 0.41048551 0.23702685 0.66242237 0.16142318 0.23703289 0.16152796 0.66350626 0.23658571 0.91106687 0.91260078 0.23643991 0.90972131 0.66268042 0.23605724 0.66181135 0.91162766 0.23652794 0.16223422 0.16041865 0.23635230 0.91121896 0.41143976 0.23644298 0.91224229 0.16147941 0.23662204 0.66272841 0.41127110 0.23706427 0.41232554 0.91120455 0.23656567 0.41315246 0.66208788 0.23679162 0.16238669 0.91213949 0.23644866 0.66192550 0.66159828 0.23666758 0.56341124 0.34632264 0.31992341 0.43953111 0.56568091 0.30997698 0.25249651 0.49365132 0.32460071 0.11910924 0.62497857 0.32329644 0.42765310 0.51048320 0.33698972 0.15717565 0.53098981 0.31435567 0.61349397 0.38206626 0.37678416 0.30048998 0.52229918 0.38754969 0.45634089 0.45811424 0.39072595 position of ions in cartesian coordinates (Angst): 11.00878625 6.36701636 0.03918996 9.62258270 8.76721756 0.03737941 8.23677089 6.36643873 0.04021115 6.85041085 8.76759903 0.03994561 12.39453125 3.96602034 0.04002551 11.00819398 1.56572898 0.04044735 9.62294794 3.96625558 0.03991133 2.69263151 1.56622711 0.03936369 15.16638558 8.76702264 0.04261408 13.78112635 6.36716633 0.04173815 12.39491570 8.76721045 0.04018384 5.46402435 6.36739235 0.04210595 8.23713841 1.56533724 0.04041045 6.85095903 3.96637416 0.04033172 5.46578372 1.56643143 0.04026170 4.07900642 3.96695851 0.04054584 12.39569743 7.16569558 2.31771368 11.00903066 4.76610168 2.31725755 9.62261341 7.16615243 2.31837404 13.78209478 4.76687201 2.31959685 11.00839894 9.56705454 2.31726627 4.07936474 2.36789952 2.31943939 8.23670515 9.56741066 2.31674245 12.39603823 2.36731767 2.32020550 8.23576048 4.76619309 2.31844231 6.84954446 7.16565046 2.31805330 5.46380039 4.76687412 2.32038069 15.16590945 7.16451546 2.31787811 9.62264006 2.36610394 2.31742402 13.78071747 9.56615305 2.31742548 6.85011913 2.36696731 2.31941934 16.55191872 9.56512857 2.31811576 5.46416376 3.16225902 4.58083961 4.08152276 5.55917553 4.58013742 2.70016888 3.16315542 4.57968478 12.39252319 5.55770592 4.56536921 6.85446730 0.76173607 4.56719079 11.00847704 7.95939018 4.56841738 4.07828715 0.75827011 4.56793802 13.78042594 7.96198422 4.56351305 9.62147433 5.55609315 4.57024159 8.23870566 3.15994092 4.56423326 6.85025934 5.56044150 4.57948897 11.00817458 3.15769128 4.56726458 8.23566154 7.96114994 4.56798450 1.30445697 0.76075767 4.56458072 5.46373676 7.95722945 4.57357186 9.62280502 0.76249574 4.56840518 6.87182141 3.93869648 6.87163478 5.46583605 1.53647944 6.86553174 4.06776868 3.94129158 6.88620166 8.23905118 1.54991055 6.88637714 5.46895747 6.37067953 6.87338548 15.15986255 8.76236964 6.86914964 13.75952363 6.36275020 6.85803215 12.39099731 8.75302620 6.87170712 2.68794707 1.54026551 6.86660435 12.38338808 3.95045385 6.86923883 11.00909113 1.55045044 6.87444095 9.62746347 3.94883445 6.88728880 9.62262782 8.74896369 6.87280327 8.25083019 6.35706091 6.87936766 6.85676381 8.75794055 6.86940384 11.00623771 6.35235999 6.87576400 8.16630554 3.32522945 9.29454666 8.00886047 5.43140587 9.00557888 5.53593436 4.73981114 9.43043350 4.78508910 6.00075451 9.39254131 7.57118447 4.90142305 9.79036412 4.68610563 5.09831801 9.13279038 8.91971066 3.66842312 10.94648858 6.22684108 5.01487461 11.25925319 7.59893843 4.39860057 11.35153121 -------------------------------------------------------------------------------------------------------- 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 4638 (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 : 8984 total energy-change (2. order) : 0.4233712E+04 (-0.2538225E+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 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14400.946644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010900 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66319265 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404849.54377103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23101996 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00093837 eigenvalues EBANDS = 2483.26842340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4233.71165062 eV energy without entropy = 4233.71258900 energy(sigma->0) = 4233.71196341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4330735E+04 (-0.3923835E+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 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14400.946644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010900 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66319265 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404849.54377103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23101996 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00079063 eigenvalues EBANDS = -1847.46875731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.02380108 eV energy without entropy = -97.02459172 energy(sigma->0) = -97.02406463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3262437E+03 (-0.3037420E+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 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14400.946644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010900 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66319265 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404849.54377103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23101996 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02293213 eigenvalues EBANDS = -2173.73461564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.26751792 eV energy without entropy = -423.29045005 energy(sigma->0) = -423.27516196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10656 total energy-change (2. order) :-0.8795890E+01 (-0.8686255E+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 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14400.946644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010900 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66319265 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404849.54377103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23101996 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02344918 eigenvalues EBANDS = -2182.53102303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.06340825 eV energy without entropy = -432.08685743 energy(sigma->0) = -432.07122465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.3073668E+00 (-0.3066007E+00) number of electron 674.0000007 magnetization 69.9208910 augmentation part 187.9553784 magnetization 52.9804752 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14400.946644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10037E+02 rms(broyden)= 0.10037E+02 rms(prec ) = 0.10128E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66319265 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404849.54377103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23101996 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02343177 eigenvalues EBANDS = -2182.83837245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.37077509 eV energy without entropy = -432.39420686 energy(sigma->0) = -432.37858568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9656 total energy-change (2. order) : 0.1698433E+02 (-0.1039376E+02) number of electron 674.0000008 magnetization 68.2971474 augmentation part 201.2382551 magnetization 53.2333160 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 1.759060 electrons x Angstroem Tr[quadrupol] -14383.431636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.090525 eV added-field ion interaction 4.137248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89199E+01 rms(broyden)= 0.89185E+01 rms(prec ) = 0.10387E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6549 0.6549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.69901532 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -403895.93208834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93381852 PAW double counting = 52050.31506207 -50343.12283934 entropy T*S EENTRO = -0.00441823 eigenvalues EBANDS = -3036.51679891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38644860 eV energy without entropy = -415.38203037 energy(sigma->0) = -415.38497586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11615 total energy-change (2. order) :-0.4939850E+03 (-0.4821153E+02) number of electron 674.0000007 magnetization 67.0980291 augmentation part 181.2114586 magnetization 51.4218740 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -7.754777 electrons x Angstroem Tr[quadrupol] -14399.562214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.759329 eV added-field ion interaction -226.475857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16668E+02 rms(broyden)= 0.16667E+02 rms(prec ) = 0.22734E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4142 0.7526 0.0758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1125.41710586 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404722.16767775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37526836 PAW double counting = 54294.37006518 -52603.35990245 entropy T*S EENTRO = -0.01070295 eigenvalues EBANDS = -2448.23736476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -909.37140819 eV energy without entropy = -909.36070524 energy(sigma->0) = -909.36784054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10043 total energy-change (2. order) : 0.4156436E+03 (-0.8549362E+01) number of electron 674.0000007 magnetization 63.4467686 augmentation part 192.9133456 magnetization 51.2224623 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.525922 electrons x Angstroem Tr[quadrupol] -14406.988268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.068120 eV added-field ion interaction -40.011273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95939E+01 rms(broyden)= 0.95937E+01 rms(prec ) = 0.10925E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5196 1.1601 0.2485 0.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.57289988 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404766.60222604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.31971160 PAW double counting = 55833.88757689 -54161.80242786 entropy T*S EENTRO = -0.00728777 eigenvalues EBANDS = -2156.33784545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.72779844 eV energy without entropy = -493.72051067 energy(sigma->0) = -493.72536919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10408 total energy-change (2. order) :-0.8301820E+02 (-0.8571633E+01) number of electron 674.0000008 magnetization 59.9332735 augmentation part 195.5069582 magnetization 43.7887065 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -4.135533 electrons x Angstroem Tr[quadrupol] -14389.904316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.500347 eV added-field ion interaction -145.454811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11190E+02 rms(broyden)= 0.11190E+02 rms(prec ) = 0.15594E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7017 1.9035 0.5234 0.2760 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1207.69713389 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404195.72449940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77287592 PAW double counting = 59816.49327261 -58182.41062543 entropy T*S EENTRO = -0.00564065 eigenvalues EBANDS = -2674.81031802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -576.74600078 eV energy without entropy = -576.74036013 energy(sigma->0) = -576.74412056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10427 total energy-change (2. order) : 0.1787488E+03 (-0.4437732E+01) number of electron 674.0000008 magnetization 58.1851379 augmentation part 197.7771795 magnetization 44.5685519 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -4.177098 electrons x Angstroem Tr[quadrupol] -14430.735631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.510456 eV added-field ion interaction -171.842636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53992E+01 rms(broyden)= 0.53991E+01 rms(prec ) = 0.76182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6808 1.7734 0.6367 0.6367 0.2508 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1181.29920108 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -405040.46305145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 381.87849757 PAW double counting = 63156.83795816 -61538.57775123 entropy T*S EENTRO = 0.00958969 eigenvalues EBANDS = -1616.22340483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.99716070 eV energy without entropy = -398.00675039 energy(sigma->0) = -398.00035726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10397 total energy-change (2. order) : 0.2984303E+02 (-0.2104630E+01) number of electron 674.0000008 magnetization 57.1498874 augmentation part 199.6638710 magnetization 39.5271599 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -3.305321 electrons x Angstroem Tr[quadrupol] -14432.714273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.319621 eV added-field ion interaction -145.840255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31725E+01 rms(broyden)= 0.31721E+01 rms(prec ) = 0.35681E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6531 1.7682 0.7325 0.7325 0.1062 0.2413 0.3383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1207.49241653 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -405028.71888961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 382.77304144 PAW double counting = 62870.33759461 -61245.78163546 entropy T*S EENTRO = -0.00066481 eigenvalues EBANDS = -1631.49779850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.15413549 eV energy without entropy = -368.15347068 energy(sigma->0) = -368.15391389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10394 total energy-change (2. order) : 0.7133969E+01 (-0.1072755E+01) number of electron 674.0000008 magnetization 56.0503051 augmentation part 201.1399226 magnetization 40.2382142 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.660120 electrons x Angstroem Tr[quadrupol] -14425.353957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.080628 eV added-field ion interaction -68.296087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21371E+01 rms(broyden)= 0.21363E+01 rms(prec ) = 0.23524E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6274 1.9402 0.6649 0.6649 0.1062 0.3780 0.3780 0.2597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.27557719 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404799.45805156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.88911331 PAW double counting = 62640.55744932 -61017.95351005 entropy T*S EENTRO = -0.01240033 eigenvalues EBANDS = -1925.56014446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.02016627 eV energy without entropy = -361.00776594 energy(sigma->0) = -361.01603283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10414 total energy-change (2. order) :-0.9260330E+00 (-0.3989663E+00) number of electron 674.0000008 magnetization 55.2375206 augmentation part 201.0930154 magnetization 39.1697809 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.225759 electrons x Angstroem Tr[quadrupol] -14421.753052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043956 eV added-field ion interaction -50.426776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16500E+01 rms(broyden)= 0.16499E+01 rms(prec ) = 0.17330E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6124 1.9600 0.6508 0.6508 0.4850 0.4850 0.1062 0.2488 0.3123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.18156016 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404734.65442290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.07495049 PAW double counting = 62883.60439280 -61264.21254401 entropy T*S EENTRO = -0.00673972 eigenvalues EBANDS = -2003.17519638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.94619925 eV energy without entropy = -361.93945953 energy(sigma->0) = -361.94395267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) :-0.1806585E+01 (-0.1567452E+00) number of electron 674.0000008 magnetization 54.2817488 augmentation part 200.9307396 magnetization 38.3636848 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.014993 electrons x Angstroem Tr[quadrupol] -14419.548343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030139 eV added-field ion interaction -41.756021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15470E+01 rms(broyden)= 0.15470E+01 rms(prec ) = 0.16414E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6117 1.9372 0.7387 0.7387 0.5803 0.5803 0.1062 0.3154 0.2543 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.86613199 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404700.09778000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53790744 PAW double counting = 62818.57265467 -61199.22601307 entropy T*S EENTRO = -0.01058789 eigenvalues EBANDS = -2046.63689792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.75278447 eV energy without entropy = -363.74219659 energy(sigma->0) = -363.74925518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10295 total energy-change (2. order) :-0.2859713E+01 (-0.9562422E-01) number of electron 674.0000008 magnetization 50.8014185 augmentation part 200.7808090 magnetization 34.5837655 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.762487 electrons x Angstroem Tr[quadrupol] -14416.928293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017009 eV added-field ion interaction -31.368142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13724E+01 rms(broyden)= 0.13724E+01 rms(prec ) = 0.15048E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6944 1.9171 1.1173 1.1173 0.6945 0.6945 0.4902 0.1062 0.3521 0.2533 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.26714127 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404652.25813894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.34581915 PAW double counting = 62598.91243033 -60978.56501372 entropy T*S EENTRO = -0.00487914 eigenvalues EBANDS = -2106.55165625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.61249699 eV energy without entropy = -366.60761784 energy(sigma->0) = -366.61087060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12638 total energy-change (2. order) :-0.1070006E+02 (-0.4156270E+00) number of electron 674.0000008 magnetization 47.5447783 augmentation part 200.5513117 magnetization 32.0178839 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.191392 electrons x Angstroem Tr[quadrupol] -14406.553355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001072 eV added-field ion interaction 13.013096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11684E+01 rms(broyden)= 0.11683E+01 rms(prec ) = 0.12604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7036 1.9533 1.2050 1.2050 0.7173 0.7173 0.7494 0.1062 0.3375 0.2519 0.2951 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.66431721 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404448.01629390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.12189414 PAW double counting = 62263.18300514 -60643.77610416 entropy T*S EENTRO = -0.00302911 eigenvalues EBANDS = -2356.72814720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.31255757 eV energy without entropy = -377.30952846 energy(sigma->0) = -377.31154787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11875 total energy-change (2. order) :-0.5387224E+01 (-0.2802860E+00) number of electron 674.0000008 magnetization 46.6725571 augmentation part 200.7662543 magnetization 32.2809446 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.860814 electrons x Angstroem Tr[quadrupol] -14398.833452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021678 eV added-field ion interaction 63.665151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12102E+01 rms(broyden)= 0.12091E+01 rms(prec ) = 0.12771E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6741 1.7920 1.2774 1.2774 0.8595 0.7329 0.7329 0.1062 0.3216 0.3216 0.2458 0.2192 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.29576488 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404276.88670163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.73306089 PAW double counting = 62090.50093020 -60472.70799213 entropy T*S EENTRO = -0.00361515 eigenvalues EBANDS = -2578.87302850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.69978113 eV energy without entropy = -382.69616598 energy(sigma->0) = -382.69857608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10135 total energy-change (2. order) :-0.2812990E+00 (-0.3639612E-01) number of electron 674.0000008 magnetization 44.8566353 augmentation part 200.5267351 magnetization 30.7358782 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.824180 electrons x Angstroem Tr[quadrupol] -14398.361682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019873 eV added-field ion interaction 63.414763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93672E+00 rms(broyden)= 0.93629E+00 rms(prec ) = 0.99491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6853 1.8724 1.4223 1.4223 0.7821 0.7821 0.7988 0.1062 0.3422 0.3422 0.3419 0.2488 0.2488 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.04718261 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404270.28239422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.45073622 PAW double counting = 61993.78762392 -60375.38342516 entropy T*S EENTRO = -0.01068676 eigenvalues EBANDS = -2585.83191701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98108009 eV energy without entropy = -382.97039333 energy(sigma->0) = -382.97751784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11087 total energy-change (2. order) :-0.3225445E+01 (-0.6466007E-01) number of electron 674.0000008 magnetization 43.1283232 augmentation part 200.5899455 magnetization 29.7617756 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.962728 electrons x Angstroem Tr[quadrupol] -14395.521108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027115 eV added-field ion interaction 68.330177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11261E+01 rms(broyden)= 0.11258E+01 rms(prec ) = 0.12568E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7054 1.6420 1.6420 1.4193 0.9036 0.9036 0.9042 0.5279 0.5279 0.1062 0.3463 0.2729 0.2488 0.2303 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.95535386 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404228.42902064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.55015382 PAW double counting = 61880.84983076 -60262.06458452 entropy T*S EENTRO = -0.00971611 eigenvalues EBANDS = -2634.30034242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.20652494 eV energy without entropy = -386.19680883 energy(sigma->0) = -386.20328623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) :-0.1706793E+01 (-0.5518194E-01) number of electron 674.0000008 magnetization 39.8440521 augmentation part 200.3897158 magnetization 27.0769264 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.932826 electrons x Angstroem Tr[quadrupol] -14395.123013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025457 eV added-field ion interaction 66.207918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99497E+00 rms(broyden)= 0.99475E+00 rms(prec ) = 0.11448E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7693 2.1921 2.1921 1.1473 1.1473 0.8879 0.8879 0.6753 0.6753 0.1062 0.3418 0.3418 0.2747 0.2512 0.2003 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.83475303 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404235.05928832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.62305225 PAW double counting = 61755.20119409 -60135.04135104 entropy T*S EENTRO = -0.00923927 eigenvalues EBANDS = -2627.70423910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.91331805 eV energy without entropy = -387.90407878 energy(sigma->0) = -387.91023829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12371 total energy-change (2. order) :-0.3781132E+01 (-0.1290497E+00) number of electron 674.0000008 magnetization 38.0752220 augmentation part 200.3002111 magnetization 26.3633994 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.927806 electrons x Angstroem Tr[quadrupol] -14395.251872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025184 eV added-field ion interaction 57.546880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74329E+00 rms(broyden)= 0.74313E+00 rms(prec ) = 0.80230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7735 2.2846 2.2846 1.2764 1.2764 0.8086 0.8086 0.7581 0.7581 0.1062 0.3831 0.3831 0.3039 0.2802 0.2497 0.2148 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.17398818 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404264.56188423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.89007394 PAW double counting = 61570.74197425 -59948.34570447 entropy T*S EENTRO = -0.01224005 eigenvalues EBANDS = -2592.82245841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.69445047 eV energy without entropy = -391.68221042 energy(sigma->0) = -391.69037046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11209 total energy-change (2. order) :-0.2133465E+01 (-0.3563894E-01) number of electron 674.0000008 magnetization 37.5347971 augmentation part 200.3405134 magnetization 26.5545155 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.949160 electrons x Angstroem Tr[quadrupol] -14395.692134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026356 eV added-field ion interaction 56.039419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68341E+00 rms(broyden)= 0.68320E+00 rms(prec ) = 0.72145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7426 2.1983 2.1983 1.3294 1.3294 0.8225 0.8225 0.7770 0.7770 0.4043 0.4043 0.1062 0.2973 0.2973 0.2478 0.2113 0.2008 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.66535477 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404276.09950492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.12189573 PAW double counting = 61539.66561164 -59916.91153840 entropy T*S EENTRO = -0.01634270 eigenvalues EBANDS = -2580.49519218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.82791574 eV energy without entropy = -393.81157304 energy(sigma->0) = -393.82246818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) :-0.1194703E+00 (-0.6513018E-02) number of electron 674.0000008 magnetization 35.0748350 augmentation part 200.2965727 magnetization 24.0177682 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.941487 electrons x Angstroem Tr[quadrupol] -14395.936924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025932 eV added-field ion interaction 52.777355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59170E+00 rms(broyden)= 0.59158E+00 rms(prec ) = 0.61812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7895 3.1399 1.9820 1.4306 1.4306 0.8730 0.8730 0.7520 0.7520 0.5303 0.5303 0.1062 0.3287 0.3287 0.2721 0.2482 0.2305 0.2015 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.40371508 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404281.76051747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.88892491 PAW double counting = 61566.05826968 -59943.53813487 entropy T*S EENTRO = -0.01183205 eigenvalues EBANDS = -2571.22961163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.94738603 eV energy without entropy = -393.93555398 energy(sigma->0) = -393.94344201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12803 total energy-change (2. order) :-0.2948830E+01 (-0.5222635E-01) number of electron 674.0000008 magnetization 32.5009703 augmentation part 200.2957010 magnetization 22.0846697 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.026848 electrons x Angstroem Tr[quadrupol] -14394.366177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030848 eV added-field ion interaction 54.498679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67296E+00 rms(broyden)= 0.67285E+00 rms(prec ) = 0.72178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8122 3.6943 2.0427 1.4524 1.4524 0.9318 0.9318 0.7502 0.7502 0.5668 0.5668 0.1062 0.3560 0.3560 0.3248 0.2734 0.2504 0.2196 0.2014 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.12012424 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404248.80796927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.57098911 PAW double counting = 61586.85283224 -59965.17806512 entropy T*S EENTRO = -0.00793128 eigenvalues EBANDS = -2605.68799654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.89621631 eV energy without entropy = -396.88828503 energy(sigma->0) = -396.89357255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12929 total energy-change (2. order) :-0.2374104E+01 (-0.5872745E-01) number of electron 674.0000008 magnetization 28.9727192 augmentation part 200.1954171 magnetization 19.2759458 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.950721 electrons x Angstroem Tr[quadrupol] -14394.571389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026443 eV added-field ion interaction 50.458377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59875E+00 rms(broyden)= 0.59866E+00 rms(prec ) = 0.63886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8544 4.4558 2.0549 1.5589 1.5589 1.0383 1.0383 0.7720 0.7720 0.5949 0.5949 0.4033 0.4033 0.1062 0.3324 0.2794 0.2502 0.2608 0.2193 0.2001 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.08422657 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404252.61160919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.72026768 PAW double counting = 61552.68215044 -59930.64267919 entropy T*S EENTRO = -0.01896672 eigenvalues EBANDS = -2598.72551061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.27032072 eV energy without entropy = -399.25135399 energy(sigma->0) = -399.26399848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13515 total energy-change (2. order) :-0.3605710E+01 (-0.8644548E-01) number of electron 674.0000008 magnetization 27.1646757 augmentation part 200.0707365 magnetization 18.8157921 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.779494 electrons x Angstroem Tr[quadrupol] -14395.632987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017776 eV added-field ion interaction 36.719234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53809E+00 rms(broyden)= 0.53790E+00 rms(prec ) = 0.55668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8473 4.6281 1.9906 1.7020 1.7020 1.0441 1.0441 0.7575 0.7575 0.5419 0.5419 0.4824 0.4824 0.1062 0.3151 0.3151 0.2747 0.2525 0.2525 0.2104 0.2006 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.35375036 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404272.02705907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.56374811 PAW double counting = 61551.14442345 -59928.81290932 entropy T*S EENTRO = -0.02619387 eigenvalues EBANDS = -2566.31359046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.87603048 eV energy without entropy = -402.84983661 energy(sigma->0) = -402.86729919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11806 total energy-change (2. order) :-0.1379668E+01 (-0.2239212E-01) number of electron 674.0000008 magnetization 24.4641797 augmentation part 200.0828193 magnetization 16.9095673 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.777513 electrons x Angstroem Tr[quadrupol] -14395.369140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017686 eV added-field ion interaction 34.306105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57306E+00 rms(broyden)= 0.57303E+00 rms(prec ) = 0.61314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8378 4.7671 1.9889 1.7700 1.7700 1.0584 1.0584 0.7476 0.7476 0.5487 0.5487 0.5155 0.5155 0.1062 0.3129 0.3129 0.3042 0.2701 0.2555 0.2209 0.2209 0.2000 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.94071220 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404257.82288441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.33604328 PAW double counting = 61605.75220752 -59984.21252052 entropy T*S EENTRO = -0.03442304 eigenvalues EBANDS = -2577.45663405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.25569871 eV energy without entropy = -404.22127566 energy(sigma->0) = -404.24422436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12074 total energy-change (2. order) :-0.1370363E+01 (-0.2915774E-01) number of electron 674.0000008 magnetization 23.2026866 augmentation part 200.0574139 magnetization 17.0043166 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.675291 electrons x Angstroem Tr[quadrupol] -14396.050554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013341 eV added-field ion interaction 25.766138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60264E+00 rms(broyden)= 0.60261E+00 rms(prec ) = 0.64150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8075 4.7336 1.9890 1.7638 1.7638 1.0574 1.0574 0.7461 0.7461 0.5721 0.5721 0.5128 0.5128 0.1062 0.3216 0.3216 0.3016 0.2679 0.2539 0.2246 0.2167 0.2001 0.1906 0.1406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.40508945 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404264.25807952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12147898 PAW double counting = 61609.77001789 -59988.21783153 entropy T*S EENTRO = -0.03554943 eigenvalues EBANDS = -2562.65298755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.62606141 eV energy without entropy = -405.59051198 energy(sigma->0) = -405.61421160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10867 total energy-change (2. order) :-0.4923677E+00 (-0.5852871E-02) number of electron 674.0000008 magnetization 24.7298927 augmentation part 200.0379053 magnetization 19.1805948 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.636440 electrons x Angstroem Tr[quadrupol] -14397.745911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011850 eV added-field ion interaction 47.070624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58745E+00 rms(broyden)= 0.58745E+00 rms(prec ) = 0.61520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8592 4.8156 2.0011 1.8022 1.8022 1.3136 1.0853 1.0853 0.7657 0.7657 0.6981 0.6981 0.5330 0.5330 0.1062 0.3570 0.3570 0.3190 0.2705 0.2555 0.2477 0.2222 0.1998 0.1986 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.71106654 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404270.55979523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68295927 PAW double counting = 61599.69278228 -59977.97816438 entropy T*S EENTRO = -0.03290765 eigenvalues EBANDS = -2577.87617021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.11842906 eV energy without entropy = -406.08552142 energy(sigma->0) = -406.10745985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10854 total energy-change (2. order) : 0.3841785E+00 (-0.5181163E-02) number of electron 674.0000008 magnetization 26.5840023 augmentation part 200.0851844 magnetization 20.0592777 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.657828 electrons x Angstroem Tr[quadrupol] -14396.630679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012660 eV added-field ion interaction 34.913400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59948E+00 rms(broyden)= 0.59947E+00 rms(prec ) = 0.63926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 5.1655 2.3390 1.9874 1.8439 1.8439 1.1205 1.1205 0.8133 0.8133 0.7323 0.7323 0.5503 0.5503 0.1062 0.3725 0.3725 0.3310 0.2808 0.2651 0.2431 0.2431 0.2106 0.2009 0.1960 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.55303240 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404264.45894681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03033175 PAW double counting = 61624.51751172 -60003.04610335 entropy T*S EENTRO = -0.03614156 eigenvalues EBANDS = -2571.53573499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.73425054 eV energy without entropy = -405.69810897 energy(sigma->0) = -405.72220335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11512 total energy-change (2. order) : 0.2878269E+00 (-0.8817807E-02) number of electron 674.0000008 magnetization 28.5802680 augmentation part 200.1336852 magnetization 20.7074054 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.635000 electrons x Angstroem Tr[quadrupol] -14396.300654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011797 eV added-field ion interaction 28.018016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53806E+00 rms(broyden)= 0.53805E+00 rms(prec ) = 0.57125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 5.5197 3.7223 1.9676 1.8080 1.8080 1.1956 1.1956 0.8783 0.8783 0.7549 0.7549 0.5573 0.5573 0.4240 0.4240 0.1062 0.3445 0.3191 0.2709 0.2590 0.2494 0.2266 0.2051 0.2003 0.1908 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.65851157 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404266.44566792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34862743 PAW double counting = 61672.68085351 -60051.37638496 entropy T*S EENTRO = -0.02817472 eigenvalues EBANDS = -2562.52598891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.44642368 eV energy without entropy = -405.41824897 energy(sigma->0) = -405.43703211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13421 total energy-change (2. order) :-0.2621086E+00 (-0.2166470E-01) number of electron 674.0000008 magnetization 30.5505536 augmentation part 200.0949344 magnetization 21.5081052 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.504368 electrons x Angstroem Tr[quadrupol] -14398.823269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007442 eV added-field ion interaction 38.807514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48477E+00 rms(broyden)= 0.48473E+00 rms(prec ) = 0.49494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9637 5.2116 4.7483 1.9511 1.8147 1.8147 1.2215 1.2215 0.8927 0.8927 0.7563 0.7563 0.5434 0.5434 0.4689 0.4053 0.1062 0.3240 0.3240 0.2731 0.2731 0.2489 0.2292 0.2292 0.2003 0.2045 0.1888 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.45236454 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404305.79552796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44635713 PAW double counting = 61716.68805728 -60094.65910920 entropy T*S EENTRO = -0.01097981 eigenvalues EBANDS = -2535.07149457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.70853227 eV energy without entropy = -405.69755246 energy(sigma->0) = -405.70487234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10727 total energy-change (2. order) : 0.1566047E+00 (-0.3777452E-02) number of electron 674.0000008 magnetization 24.7909988 augmentation part 200.0891498 magnetization 15.1544905 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.521995 electrons x Angstroem Tr[quadrupol] -14399.340231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007972 eV added-field ion interaction 49.508434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53527E+00 rms(broyden)= 0.53526E+00 rms(prec ) = 0.54964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9219 6.4981 1.7722 1.9166 1.8491 1.8491 1.2696 1.2095 1.2095 0.8991 0.8991 0.7544 0.7544 0.5822 0.5370 0.5370 0.1062 0.3682 0.3682 0.3596 0.3053 0.2729 0.2493 0.2521 0.2264 0.2050 0.2003 0.1900 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.15275528 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404311.95945966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.74390047 PAW double counting = 61741.75482313 -60119.65643771 entropy T*S EENTRO = -0.00874689 eigenvalues EBANDS = -2539.82056249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.55192755 eV energy without entropy = -405.54318066 energy(sigma->0) = -405.54901192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13202 total energy-change (2. order) :-0.9894646E+00 (-0.2903784E-01) number of electron 674.0000008 magnetization 20.9975858 augmentation part 200.0714911 magnetization 13.4669851 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.466255 electrons x Angstroem Tr[quadrupol] -14400.310834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006360 eV added-field ion interaction 47.004098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50529E+00 rms(broyden)= 0.50528E+00 rms(prec ) = 0.52991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9940 7.8926 2.0109 2.0109 1.9216 1.9216 1.9620 1.2192 1.2192 0.9171 0.9171 0.7474 0.7474 0.5689 0.5689 0.5687 0.3986 0.3986 0.1062 0.3588 0.3188 0.2908 0.2657 0.2492 0.2530 0.2265 0.2051 0.2002 0.1902 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.65003104 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404317.27959064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60223236 PAW double counting = 61692.03657886 -60069.82794410 entropy T*S EENTRO = -0.02484336 eigenvalues EBANDS = -2531.93965658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.54139211 eV energy without entropy = -406.51654875 energy(sigma->0) = -406.53311099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12482 total energy-change (2. order) :-0.5567193E+00 (-0.1560966E-01) number of electron 674.0000008 magnetization 15.8112998 augmentation part 200.0225715 magnetization 10.2622719 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.384059 electrons x Angstroem Tr[quadrupol] -14401.072894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004315 eV added-field ion interaction 38.717761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56848E+00 rms(broyden)= 0.56847E+00 rms(prec ) = 0.58573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0573 9.7251 2.2981 2.2981 2.0199 1.9573 1.9573 1.2242 1.2242 0.9296 0.9296 0.7459 0.7459 0.5965 0.5965 0.5205 0.4260 0.4260 0.1062 0.3684 0.3369 0.3040 0.2685 0.2523 0.2523 0.2261 0.2154 0.2003 0.2045 0.1902 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.36573798 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404327.34708935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01386801 PAW double counting = 61671.23595960 -60048.93473629 entropy T*S EENTRO = -0.03483699 eigenvalues EBANDS = -2513.63881467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.09811139 eV energy without entropy = -407.06327440 energy(sigma->0) = -407.08649906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12739 total energy-change (2. order) :-0.6895479E+00 (-0.1584121E-01) number of electron 674.0000008 magnetization 9.5595191 augmentation part 199.9717310 magnetization 6.5130609 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.265545 electrons x Angstroem Tr[quadrupol] -14402.179737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002063 eV added-field ion interaction 26.770098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61730E+00 rms(broyden)= 0.61729E+00 rms(prec ) = 0.62962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1015 11.6180 2.4186 2.4186 2.0382 1.9629 1.9629 1.2228 1.2228 0.9345 0.9345 0.7402 0.7402 0.6015 0.6015 0.4814 0.4446 0.4446 0.1062 0.3797 0.3190 0.3190 0.2890 0.2742 0.2563 0.2453 0.2266 0.2046 0.2003 0.1900 0.1716 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.42032755 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404341.88067640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28981812 PAW double counting = 61640.62451246 -60018.17486526 entropy T*S EENTRO = -0.00821059 eigenvalues EBANDS = -2487.30036552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.78765932 eV energy without entropy = -407.77944873 energy(sigma->0) = -407.78492246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12856 total energy-change (2. order) :-0.8295830E+00 (-0.1803331E-01) number of electron 674.0000008 magnetization 7.8867325 augmentation part 199.9558122 magnetization 6.3898733 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.139750 electrons x Angstroem Tr[quadrupol] -14403.350082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000571 eV added-field ion interaction 13.254582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43613E+00 rms(broyden)= 0.43612E+00 rms(prec ) = 0.44734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0810 11.9180 2.4250 2.4250 2.0268 1.9687 1.9687 1.2235 1.2235 0.9344 0.9344 0.7374 0.7374 0.5989 0.5989 0.5028 0.4247 0.4247 0.1062 0.3662 0.3228 0.2427 0.2427 0.2904 0.2646 0.2514 0.2514 0.2254 0.2066 0.1999 0.1729 0.1905 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.90630328 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404356.39687346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46823220 PAW double counting = 61594.28162186 -59971.67532277 entropy T*S EENTRO = 0.01829012 eigenvalues EBANDS = -2459.46129385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.61724231 eV energy without entropy = -408.63553243 energy(sigma->0) = -408.62333901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10739 total energy-change (2. order) :-0.1613877E+00 (-0.2483025E-02) number of electron 674.0000008 magnetization 9.1874993 augmentation part 199.9634080 magnetization 7.8984126 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.103695 electrons x Angstroem Tr[quadrupol] -14403.686289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction 9.525498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34637E+00 rms(broyden)= 0.34637E+00 rms(prec ) = 0.35637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0964 11.9666 2.5561 2.5561 2.0075 2.0075 1.9285 1.2429 1.2429 0.9355 0.9355 0.7423 0.7423 0.6736 0.6736 0.5989 0.5989 0.5482 0.4385 0.4385 0.1062 0.3613 0.3613 0.3090 0.2745 0.2662 0.2551 0.2474 0.2266 0.2050 0.2002 0.1902 0.1729 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.17747549 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404358.60619008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30090973 PAW double counting = 61593.05408431 -59970.53876144 entropy T*S EENTRO = 0.01709925 eigenvalues EBANDS = -2453.42504753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.77862997 eV energy without entropy = -408.79572922 energy(sigma->0) = -408.78432972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10970 total energy-change (2. order) :-0.1626847E-01 (-0.2564561E-02) number of electron 674.0000008 magnetization 4.3796419 augmentation part 199.9960387 magnetization 3.0602544 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.086190 electrons x Angstroem Tr[quadrupol] -14403.629888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction 7.660339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38852E+00 rms(broyden)= 0.38852E+00 rms(prec ) = 0.39534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 17.6621 2.6592 2.6592 2.1874 2.1874 1.5287 1.3771 1.3771 1.0650 1.0650 0.8648 0.8648 0.7254 0.7254 0.5613 0.5613 0.5582 0.5582 0.4192 0.4192 0.1062 0.3471 0.3471 0.3055 0.2743 0.2547 0.2547 0.2464 0.2267 0.2051 0.2002 0.1901 0.1725 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.31241431 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404354.92715609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26303500 PAW double counting = 61639.85484638 -60017.68506802 entropy T*S EENTRO = 0.01757568 eigenvalues EBANDS = -2454.87234603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.79489844 eV energy without entropy = -408.81247412 energy(sigma->0) = -408.80075700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13190 total energy-change (2. order) :-0.5998808E+00 (-0.1184054E-01) number of electron 674.0000008 magnetization 0.5916817 augmentation part 200.0624922 magnetization -0.0536392 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.044130 electrons x Angstroem Tr[quadrupol] -14404.794261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction -3.790468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20481E+00 rms(broyden)= 0.20480E+00 rms(prec ) = 0.21566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 20.7094 2.4865 2.4865 2.2450 2.2450 1.4766 1.4766 1.5422 1.0935 1.0935 0.8820 0.8820 0.7108 0.7108 0.6162 0.6162 0.5534 0.5534 0.4525 0.1062 0.3924 0.3924 0.3646 0.3308 0.2993 0.2726 0.2539 0.2539 0.2456 0.2267 0.2051 0.2002 0.1901 0.1725 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.86176729 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404358.15448282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57981369 PAW double counting = 61638.02366333 -60016.17714430 entropy T*S EENTRO = 0.00545409 eigenvalues EBANDS = -2439.77565080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.39477921 eV energy without entropy = -409.40023330 energy(sigma->0) = -409.39659724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11676 total energy-change (2. order) :-0.1724001E+00 (-0.4683886E-02) number of electron 674.0000008 magnetization -0.0249273 augmentation part 200.0734758 magnetization 0.1147630 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.096830 electrons x Angstroem Tr[quadrupol] -14405.328664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction -7.739291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17014E+00 rms(broyden)= 0.17013E+00 rms(prec ) = 0.18004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 21.4524 2.4661 2.4661 2.3168 2.3168 1.6164 1.5052 1.5052 1.0963 1.0963 0.9097 0.9097 0.7033 0.7033 0.6378 0.6378 0.5594 0.5308 0.5308 0.3942 0.3942 0.1062 0.3550 0.3550 0.3074 0.2880 0.2741 0.2532 0.2532 0.2457 0.2267 0.2051 0.2002 0.1901 0.1725 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.91272715 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404355.29106451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34973705 PAW double counting = 61598.16512744 -59976.34199928 entropy T*S EENTRO = 0.00205263 eigenvalues EBANDS = -2438.60556005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56717926 eV energy without entropy = -409.56923190 energy(sigma->0) = -409.56786347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.1834749E+00 (-0.1264901E-02) number of electron 674.0000008 magnetization 0.1584729 augmentation part 200.0762365 magnetization 0.4289789 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.092649 electrons x Angstroem Tr[quadrupol] -14405.254229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction -7.128663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17130E+00 rms(broyden)= 0.17129E+00 rms(prec ) = 0.18647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 21.6955 2.4781 2.4781 2.3591 2.3591 1.6115 1.5296 1.5296 1.1139 1.1139 0.9318 0.9318 0.7069 0.7069 0.6503 0.6503 0.5795 0.5075 0.5075 0.4384 0.4384 0.1062 0.3648 0.3648 0.3425 0.3070 0.2769 0.2587 0.2587 0.2480 0.2438 0.2267 0.2051 0.2002 0.1901 0.1725 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.52337803 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404347.41014492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14101716 PAW double counting = 61590.73661997 -59968.94554435 entropy T*S EENTRO = 0.00244779 eigenvalues EBANDS = -2447.04022820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75065419 eV energy without entropy = -409.75310198 energy(sigma->0) = -409.75147012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10325 total energy-change (2. order) :-0.9723429E-01 (-0.5221944E-03) number of electron 674.0000008 magnetization 0.4244952 augmentation part 200.0796025 magnetization 0.6526168 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.087288 electrons x Angstroem Tr[quadrupol] -14405.125154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000223 eV added-field ion interaction -6.455782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15373E+00 rms(broyden)= 0.15373E+00 rms(prec ) = 0.17153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 22.4076 2.4501 2.4501 2.4649 2.4649 1.5436 1.5436 1.5084 1.1720 1.1720 1.0021 1.0021 0.7737 0.7737 0.6601 0.6601 0.5881 0.5881 0.5546 0.5546 0.4283 0.4283 0.1062 0.3569 0.3569 0.3137 0.2917 0.2731 0.2533 0.2533 0.2460 0.2267 0.2051 0.2002 0.1901 0.1708 0.1725 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.19628774 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404341.51616411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01381389 PAW double counting = 61595.63333210 -59973.89022622 entropy T*S EENTRO = 0.00243812 eigenvalues EBANDS = -2453.52917030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84788847 eV energy without entropy = -409.85032659 energy(sigma->0) = -409.84870118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10924 total energy-change (2. order) :-0.1294117E+00 (-0.6586395E-03) number of electron 674.0000008 magnetization 0.5012628 augmentation part 200.0950001 magnetization 0.6619413 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.065811 electrons x Angstroem Tr[quadrupol] -14404.757010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction -4.670943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11869E+00 rms(broyden)= 0.11869E+00 rms(prec ) = 0.13435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 22.8809 2.4265 2.4265 2.4640 2.4640 1.4821 1.3640 1.3640 1.2696 1.2696 1.1162 1.1162 0.8169 0.8169 0.6461 0.6461 0.6029 0.6029 0.5538 0.5538 0.5207 0.1062 0.3973 0.3973 0.3519 0.3519 0.3078 0.2884 0.2727 0.2528 0.2528 0.2458 0.2267 0.2051 0.2002 0.1901 0.1725 0.1710 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.98122237 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404326.87865573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78893431 PAW double counting = 61604.77314877 -59983.19074772 entropy T*S EENTRO = 0.00150143 eigenvalues EBANDS = -2469.69450396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.97730021 eV energy without entropy = -409.97880164 energy(sigma->0) = -409.97780068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10493 total energy-change (2. order) :-0.7686994E-01 (-0.3566317E-03) number of electron 674.0000008 magnetization 0.7631714 augmentation part 200.1067558 magnetization 0.8877638 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.042303 electrons x Angstroem Tr[quadrupol] -14404.356171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction -2.876295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98895E-01 rms(broyden)= 0.98893E-01 rms(prec ) = 0.11146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 22.9438 2.4233 2.4233 2.4935 2.4935 1.7441 1.3986 1.3986 1.2592 1.2592 1.0812 1.0812 0.8370 0.8370 0.6680 0.6680 0.6233 0.6233 0.5834 0.5381 0.5381 0.4094 0.4094 0.1062 0.3570 0.3570 0.3278 0.3073 0.2725 0.2670 0.2516 0.2516 0.2463 0.2267 0.2051 0.2002 0.1901 0.1725 0.1710 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.77594560 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404314.55562848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63811503 PAW double counting = 61602.57866699 -59981.09253182 entropy T*S EENTRO = 0.00093416 eigenvalues EBANDS = -2483.64147196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05417015 eV energy without entropy = -410.05510431 energy(sigma->0) = -410.05448154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10645 total energy-change (2. order) :-0.8728051E-01 (-0.2994154E-03) number of electron 674.0000008 magnetization 1.1942830 augmentation part 200.1150266 magnetization 1.2391481 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.005709 electrons x Angstroem Tr[quadrupol] -14403.810652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.388165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84680E-01 rms(broyden)= 0.84678E-01 rms(prec ) = 0.97092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 22.7272 2.5847 2.5847 2.4255 2.4255 2.0562 1.4621 1.4621 1.2468 1.2468 1.0801 1.0801 0.8922 0.8922 0.7243 0.7243 0.6254 0.6254 0.6174 0.5402 0.5402 0.4762 0.4372 0.4372 0.1062 0.3595 0.3595 0.3125 0.2882 0.2737 0.2538 0.2538 0.2519 0.2457 0.2267 0.2051 0.2002 0.1901 0.1725 0.1709 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.26412662 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404301.00152088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48761022 PAW double counting = 61597.14007114 -59975.71753946 entropy T*S EENTRO = 0.00029214 eigenvalues EBANDS = -2499.55629076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14145066 eV energy without entropy = -410.14174280 energy(sigma->0) = -410.14154804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11532 total energy-change (2. order) :-0.8747082E-01 (-0.5005645E-03) number of electron 674.0000008 magnetization 1.5815736 augmentation part 200.1296885 magnetization 1.5094272 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.045097 electrons x Angstroem Tr[quadrupol] -14402.985936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 2.931672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61217E-01 rms(broyden)= 0.61212E-01 rms(prec ) = 0.68509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 22.3844 2.7568 2.7568 2.4151 2.4151 2.3761 1.5402 1.5402 1.3365 1.3365 1.1165 1.1165 0.9208 0.9208 0.7537 0.7537 0.6361 0.6361 0.6246 0.6246 0.5676 0.5676 0.4215 0.4215 0.1062 0.3678 0.3678 0.3349 0.3109 0.2900 0.2728 0.2530 0.2530 0.2451 0.2451 0.2267 0.2051 0.2002 0.1901 0.1725 0.1709 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.58390476 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404280.77097797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30948970 PAW double counting = 61594.67365911 -59973.37037660 entropy T*S EENTRO = -0.00043678 eigenvalues EBANDS = -2522.89598402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.22892148 eV energy without entropy = -410.22848471 energy(sigma->0) = -410.22877589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12705 total energy-change (2. order) :-0.1161154E+00 (-0.9988310E-03) number of electron 674.0000008 magnetization 1.3672546 augmentation part 200.1559600 magnetization 1.1735234 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.130388 electrons x Angstroem Tr[quadrupol] -14401.554559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000497 eV added-field ion interaction 8.087259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52060E-01 rms(broyden)= 0.52047E-01 rms(prec ) = 0.54698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 22.2367 3.0868 3.0868 2.5978 2.4182 2.4182 1.5407 1.5407 1.4203 1.4203 1.1228 1.1228 0.9166 0.9166 0.7693 0.7693 0.7169 0.7169 0.6512 0.6512 0.5509 0.5509 0.4829 0.4261 0.4261 0.1062 0.3580 0.3580 0.3212 0.3067 0.2856 0.2731 0.2528 0.2528 0.2267 0.2455 0.2435 0.2051 0.2002 0.1901 0.1725 0.1709 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.73905400 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404246.41585016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05369159 PAW double counting = 61589.89019478 -59968.74634645 entropy T*S EENTRO = -0.00089707 eigenvalues EBANDS = -2562.10668386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34503686 eV energy without entropy = -410.34413979 energy(sigma->0) = -410.34473783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12357 total energy-change (2. order) :-0.9874745E-01 (-0.8573737E-03) number of electron 674.0000008 magnetization 0.8858187 augmentation part 200.1758107 magnetization 0.6893409 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.210079 electrons x Angstroem Tr[quadrupol] -14400.117531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001291 eV added-field ion interaction 12.403280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46433E-01 rms(broyden)= 0.46420E-01 rms(prec ) = 0.51981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 22.2674 3.1545 3.0525 3.0525 2.4330 2.4330 1.8537 1.5233 1.5233 1.1271 1.1271 1.1609 0.9183 0.9183 0.8795 0.8795 0.7078 0.7078 0.6662 0.6662 0.6308 0.5681 0.5681 0.4259 0.4259 0.1062 0.3839 0.3782 0.3537 0.3126 0.3014 0.2816 0.2730 0.2527 0.2527 0.2267 0.2454 0.2422 0.2051 0.2002 0.1901 0.1725 0.1709 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.05428110 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404213.65913258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84722372 PAW double counting = 61582.56983839 -59961.49201801 entropy T*S EENTRO = -0.00134662 eigenvalues EBANDS = -2599.00443063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44378431 eV energy without entropy = -410.44243770 energy(sigma->0) = -410.44333544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12088 total energy-change (2. order) :-0.4996723E-01 (-0.7421775E-03) number of electron 674.0000008 magnetization 0.1964200 augmentation part 200.1919624 magnetization 0.0586804 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.274447 electrons x Angstroem Tr[quadrupol] -14398.810821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002204 eV added-field ion interaction 13.747100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45050E-01 rms(broyden)= 0.45039E-01 rms(prec ) = 0.57507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 23.5114 3.1130 2.4953 2.4953 2.3529 2.3529 1.1952 1.1952 1.1448 1.1448 1.1545 0.9184 0.9184 0.7182 0.7182 0.6221 0.6221 0.5623 0.5623 0.5190 0.4450 0.4450 0.3886 0.1435 0.3538 0.1668 0.1703 0.1728 0.1856 0.2012 0.1981 0.3220 0.3107 0.2871 0.2871 0.2765 0.2515 0.2515 0.2431 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.39718903 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404187.19142251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72069674 PAW double counting = 61580.85300629 -59959.80617331 entropy T*S EENTRO = -0.00203576 eigenvalues EBANDS = -2626.70681234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49375155 eV energy without entropy = -410.49171579 energy(sigma->0) = -410.49307296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11789 total energy-change (2. order) :-0.4598839E-01 (-0.5506172E-03) number of electron 674.0000008 magnetization 0.2435773 augmentation part 200.1834954 magnetization 0.2731550 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.226415 electrons x Angstroem Tr[quadrupol] -14399.140698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001500 eV added-field ion interaction 9.990091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36382E-01 rms(broyden)= 0.36372E-01 rms(prec ) = 0.43894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 23.3553 4.0921 2.4945 2.4945 2.3712 2.3712 1.3616 1.2675 1.2675 1.1663 1.1663 0.9403 0.9403 0.7221 0.7221 0.5800 0.5800 0.5813 0.5813 0.6016 0.5195 0.4444 0.4444 0.1449 0.3626 0.1667 0.1701 0.1728 0.1849 0.1982 0.2016 0.3264 0.3179 0.2943 0.2943 0.2878 0.2716 0.2502 0.2502 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.64088381 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404196.36368778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71205297 PAW double counting = 61590.94039781 -59969.81222633 entropy T*S EENTRO = -0.00131555 eigenvalues EBANDS = -2613.89764518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.53973993 eV energy without entropy = -410.53842439 energy(sigma->0) = -410.53930142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11236 total energy-change (2. order) :-0.3946702E-01 (-0.3169851E-03) number of electron 674.0000008 magnetization 0.1636933 augmentation part 200.1794026 magnetization 0.1764772 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.242524 electrons x Angstroem Tr[quadrupol] -14398.639679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001721 eV added-field ion interaction 10.700874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27922E-01 rms(broyden)= 0.27920E-01 rms(prec ) = 0.33307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 23.4902 5.3046 2.5054 2.5054 2.2866 2.2866 1.5023 1.2923 1.2923 1.1529 1.1529 0.9986 0.9986 0.7113 0.7113 0.6560 0.6560 0.6115 0.5521 0.5521 0.5239 0.4521 0.4521 0.3940 0.1448 0.3520 0.1667 0.1702 0.1728 0.1850 0.1982 0.2017 0.3149 0.3149 0.3166 0.2849 0.2849 0.2664 0.2418 0.2418 0.2507 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.35144566 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404188.15427651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66089405 PAW double counting = 61599.96229973 -59978.84955645 entropy T*S EENTRO = -0.00145946 eigenvalues EBANDS = -2622.79035429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.57920696 eV energy without entropy = -410.57774750 energy(sigma->0) = -410.57872047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.3729557E-01 (-0.2387635E-03) number of electron 674.0000008 magnetization -0.1455955 augmentation part 200.1717129 magnetization -0.1241875 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.251236 electrons x Angstroem Tr[quadrupol] -14398.197909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001847 eV added-field ion interaction 9.586056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24443E-01 rms(broyden)= 0.24441E-01 rms(prec ) = 0.27860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 23.8676 5.9997 2.4985 2.4985 2.3518 2.3518 1.7428 1.3634 1.1624 1.1624 1.0620 1.0620 0.8739 0.8739 0.7188 0.7188 0.7475 0.5642 0.5642 0.5716 0.5716 0.5254 0.4364 0.4364 0.3527 0.3527 0.1459 0.3296 0.3138 0.1667 0.1701 0.1728 0.1849 0.1982 0.2017 0.2876 0.2876 0.2778 0.2414 0.2414 0.2532 0.2532 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.23650219 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404182.52850162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61736304 PAW double counting = 61603.71266327 -59982.58572111 entropy T*S EENTRO = -0.00143995 eigenvalues EBANDS = -2627.30916866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61650252 eV energy without entropy = -410.61506257 energy(sigma->0) = -410.61602254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10987 total energy-change (2. order) :-0.2628821E-01 (-0.1094903E-03) number of electron 674.0000008 magnetization -0.3735677 augmentation part 200.1677701 magnetization -0.2923426 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.249415 electrons x Angstroem Tr[quadrupol] -14397.935932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001820 eV added-field ion interaction 7.284075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23563E-01 rms(broyden)= 0.23562E-01 rms(prec ) = 0.25311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4081 24.0817 7.0850 2.4928 2.4928 2.5911 2.5911 1.5656 1.5656 1.2314 1.2314 1.0826 1.0826 0.9540 0.9540 0.7170 0.7170 0.5860 0.5860 0.5957 0.5957 0.6175 0.5443 0.4858 0.4275 0.4275 0.3709 0.3340 0.1561 0.1668 0.1698 0.1732 0.1844 0.1983 0.2017 0.3164 0.2926 0.2926 0.2832 0.2788 0.2540 0.2540 0.2379 0.2418 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.93454790 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404180.28233597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58923545 PAW double counting = 61603.29721647 -59982.15039583 entropy T*S EENTRO = -0.00134776 eigenvalues EBANDS = -2627.27151130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.64279074 eV energy without entropy = -410.64144297 energy(sigma->0) = -410.64234148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11669 total energy-change (2. order) :-0.6757706E-01 (-0.1595600E-03) number of electron 674.0000008 magnetization -0.1779106 augmentation part 200.1636511 magnetization -0.0581689 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.245100 electrons x Angstroem Tr[quadrupol] -14397.690329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001757 eV added-field ion interaction 5.695482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24096E-01 rms(broyden)= 0.24094E-01 rms(prec ) = 0.24697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 19.7332 7.7822 2.2177 2.2177 2.5060 2.5060 1.8710 1.3191 1.3191 0.9574 0.9574 0.9619 0.6744 0.6744 0.6537 0.6537 0.6771 0.5655 0.5655 0.4348 0.4348 0.3889 0.3889 0.3449 0.3449 0.1664 0.1710 0.1710 0.1894 0.1894 0.1955 0.3061 0.2978 0.2805 0.2634 0.2325 0.2558 0.2481 0.2445 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.34601686 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404177.98071131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52350395 PAW double counting = 61603.99836215 -59982.83377856 entropy T*S EENTRO = -0.00122609 eigenvalues EBANDS = -2628.00433510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71036780 eV energy without entropy = -410.70914170 energy(sigma->0) = -410.70995910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11631 total energy-change (2. order) :-0.5658142E-01 (-0.1115388E-03) number of electron 674.0000008 magnetization -0.0073432 augmentation part 200.1580405 magnetization 0.0555992 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.239903 electrons x Angstroem Tr[quadrupol] -14397.578103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001684 eV added-field ion interaction 5.574733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13706E-01 rms(broyden)= 0.13705E-01 rms(prec ) = 0.14463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 19.8238 8.5768 2.2981 2.2981 2.5451 2.5451 1.7942 1.4029 1.4029 0.9966 0.9966 0.9386 0.9386 0.6670 0.6670 0.6306 0.6306 0.5569 0.5249 0.5249 0.4581 0.4581 0.3861 0.3459 0.3407 0.1657 0.1686 0.1710 0.1820 0.1872 0.1978 0.3168 0.3040 0.2983 0.2748 0.2314 0.2560 0.2560 0.2474 0.2448 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.22534130 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404177.81173423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48084735 PAW double counting = 61605.80282142 -59984.62327403 entropy T*S EENTRO = -0.00140812 eigenvalues EBANDS = -2628.08134321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.76694922 eV energy without entropy = -410.76554109 energy(sigma->0) = -410.76647984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10986 total energy-change (2. order) :-0.3424389E-01 (-0.4775770E-04) number of electron 674.0000008 magnetization 0.0205484 augmentation part 200.1591684 magnetization 0.0353445 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.239647 electrons x Angstroem Tr[quadrupol] -14397.958834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001680 eV added-field ion interaction 16.294063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10649E-01 rms(broyden)= 0.10649E-01 rms(prec ) = 0.13593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 20.1713 9.3205 2.3406 2.3406 2.6281 2.3318 1.5866 1.5866 1.6057 1.0356 1.0356 0.9769 0.9769 0.6500 0.6500 0.6602 0.6602 0.5706 0.5706 0.5702 0.4588 0.4588 0.3955 0.3543 0.3404 0.3404 0.1658 0.1687 0.1710 0.1823 0.1875 0.1969 0.3106 0.3021 0.2907 0.2727 0.2576 0.2576 0.2350 0.2417 0.2457 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.94467534 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404175.72627802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44741675 PAW double counting = 61604.73459668 -59983.55280507 entropy T*S EENTRO = -0.00153036 eigenvalues EBANDS = -2640.88906873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.80119310 eV energy without entropy = -410.79966274 energy(sigma->0) = -410.80068298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) :-0.2051982E-01 (-0.1908378E-04) number of electron 674.0000008 magnetization 0.0716064 augmentation part 200.1618390 magnetization 0.0715978 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.239169 electrons x Angstroem Tr[quadrupol] -14398.130661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001673 eV added-field ion interaction 21.256763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83350E-02 rms(broyden)= 0.83341E-02 rms(prec ) = 0.11267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 20.1368 10.2001 2.3324 2.3324 2.6509 2.1754 2.1754 1.4860 1.4860 1.0440 1.0440 0.9900 0.9635 0.9635 0.6950 0.6950 0.6240 0.6240 0.5772 0.5772 0.5049 0.4465 0.4465 0.3837 0.3667 0.3338 0.3338 0.1657 0.1783 0.1701 0.1701 0.1882 0.1968 0.3058 0.3009 0.2791 0.2665 0.2571 0.2571 0.2467 0.2467 0.2361 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.90738236 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404174.23622975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42640637 PAW double counting = 61601.50325114 -59980.31711740 entropy T*S EENTRO = -0.00155244 eigenvalues EBANDS = -2647.34565353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82171292 eV energy without entropy = -410.82016049 energy(sigma->0) = -410.82119545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9750 total energy-change (2. order) :-0.7189371E-02 (-0.1191377E-04) number of electron 674.0000008 magnetization 0.0896047 augmentation part 200.1623647 magnetization 0.0754465 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.238554 electrons x Angstroem Tr[quadrupol] -14398.222058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001665 eV added-field ion interaction 23.337360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57660E-02 rms(broyden)= 0.57647E-02 rms(prec ) = 0.67731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 20.2118 10.5710 2.3320 2.3320 2.7011 2.2749 2.2749 1.5298 1.5298 1.0339 1.0339 1.0242 1.0242 0.9403 0.7435 0.7435 0.6452 0.6452 0.5942 0.5942 0.5266 0.4494 0.4494 0.3668 0.3668 0.3906 0.1411 0.3495 0.1668 0.1707 0.1729 0.1888 0.1991 0.3117 0.3117 0.2994 0.2733 0.2638 0.2564 0.2564 0.2357 0.2415 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.98798767 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404174.23128591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42348962 PAW double counting = 61600.05415439 -59978.86728297 entropy T*S EENTRO = -0.00157829 eigenvalues EBANDS = -2649.43618713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82890229 eV energy without entropy = -410.82732401 energy(sigma->0) = -410.82837620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8183 total energy-change (2. order) :-0.1809361E-02 (-0.4327260E-05) number of electron 674.0000008 magnetization 0.0269892 augmentation part 200.1621161 magnetization 0.0083847 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.236236 electrons x Angstroem Tr[quadrupol] -14398.280960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001633 eV added-field ion interaction 23.815380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49295E-02 rms(broyden)= 0.49289E-02 rms(prec ) = 0.53263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 11.6332 8.8440 2.6479 1.9748 1.9748 2.0705 2.0705 1.3825 1.3825 1.2276 0.8941 0.8941 0.8105 0.8105 0.6093 0.6093 0.5762 0.5762 0.4683 0.4683 0.5491 0.4708 0.3918 0.1300 0.3556 0.1930 0.1890 0.1666 0.1707 0.1729 0.3317 0.3054 0.3054 0.2936 0.2726 0.2359 0.2547 0.2531 0.2413 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.46603944 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404175.05068397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42675905 PAW double counting = 61599.54389930 -59978.35513778 entropy T*S EENTRO = -0.00159195 eigenvalues EBANDS = -2649.10179606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83071166 eV energy without entropy = -410.82911970 energy(sigma->0) = -410.83018101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7932 total energy-change (2. order) :-0.4353700E-05 (-0.4514378E-05) number of electron 674.0000008 magnetization 0.0269892 augmentation part 200.1621161 magnetization 0.0083847 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.232753 electrons x Angstroem Tr[quadrupol] -14398.342925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001585 eV added-field ion interaction 23.464302 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.11500966 Ewald energy TEWEN = 354358.29116700 -Hartree energ DENC = -404176.34356519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43166279 PAW double counting = 61598.59823878 -59977.41026434 entropy T*S EENTRO = -0.00160486 eigenvalues EBANDS = -2647.46199316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83071601 eV energy without entropy = -410.82911115 energy(sigma->0) = -410.83018106 -------------------------------------------------------------------------------------------------------- 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 -74.0740 2 -74.0642 3 -74.0760 4 -74.0674 5 -74.0670 6 -74.0609 7 -74.0692 8 -74.0661 9 -74.0740 10 -74.0736 11 -74.0777 12 -74.0730 13 -74.0712 14 -74.0708 15 -74.0701 16 -74.0685 17 -74.5936 18 -74.5841 19 -74.5814 20 -74.5722 21 -74.5797 22 -74.5740 23 -74.5727 24 -74.5890 25 -74.5805 26 -74.5764 27 -74.5713 28 -74.5779 29 -74.5995 30 -74.5959 31 -74.5772 32 -74.5936 33 -74.5642 34 -74.5386 35 -74.5954 36 -74.5725 37 -74.5620 38 -74.5656 39 -74.5700 40 -74.5721 41 -74.5593 42 -74.5543 43 -74.5531 44 -74.5635 45 -74.5470 46 -74.5696 47 -74.5965 48 -74.5597 49 -74.0474 50 -74.0363 51 -74.0643 52 -74.0573 53 -74.0593 54 -74.0379 55 -74.0267 56 -74.0586 57 -74.0444 58 -74.0348 59 -74.0401 60 -74.0711 61 -74.0596 62 -74.0429 63 -74.0511 64 -74.0574 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0.00000 392 2.7163 0.00000 393 3.2537 0.00000 394 3.3195 0.00000 395 3.3274 0.00000 396 3.3458 0.00000 397 3.3777 0.00000 398 3.4086 0.00000 399 3.9110 0.00000 400 4.2876 0.00000 401 4.3132 0.00000 402 4.3373 0.00000 403 4.4031 0.00000 404 4.4784 0.00000 405 4.6075 0.00000 406 5.0599 0.00000 407 5.1231 0.00000 408 5.1386 0.00000 409 5.1866 0.00000 410 5.2130 0.00000 411 5.2387 0.00000 412 5.2471 0.00000 413 5.2818 0.00000 414 5.5939 0.00000 415 5.6231 0.00000 416 5.6419 0.00000 417 5.7001 0.00000 418 5.7346 0.00000 419 5.7541 0.00000 420 5.7958 0.00000 421 5.9675 0.00000 422 6.1327 0.00000 423 6.1815 0.00000 424 6.1899 0.00000 425 6.2176 0.00000 426 6.2539 0.00000 427 6.2695 0.00000 428 6.3309 0.00000 429 6.3753 0.00000 430 6.6076 0.00000 431 6.6770 0.00000 432 6.7124 0.00000 433 6.7623 0.00000 434 6.8519 0.00000 435 6.8931 0.00000 436 6.9213 0.00000 437 6.9671 0.00000 438 6.9879 0.00000 439 7.0038 0.00000 440 7.0382 0.00000 441 7.1478 0.00000 442 7.2175 0.00000 443 7.2680 0.00000 444 7.3069 0.00000 445 7.3979 0.00000 446 7.4401 0.00000 447 7.4877 0.00000 448 7.5112 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.3253 1.00000 2 -21.3989 1.00000 3 -20.0831 1.00000 4 -19.2836 1.00000 5 -11.7005 1.00000 6 -9.7737 1.00000 7 -9.0975 1.00000 8 -9.0510 1.00000 9 -8.7173 1.00000 10 -8.4830 1.00000 11 -8.4812 1.00000 12 -8.4043 1.00000 13 -7.7710 1.00000 14 -7.5939 1.00000 15 -7.5918 1.00000 16 -7.4637 1.00000 17 -7.2970 1.00000 18 -7.2673 1.00000 19 -7.2576 1.00000 20 -7.2517 1.00000 21 -7.2430 1.00000 22 -7.0798 1.00000 23 -7.0757 1.00000 24 -7.0608 1.00000 25 -7.0192 1.00000 26 -6.9186 1.00000 27 -6.9176 1.00000 28 -6.8800 1.00000 29 -6.8546 1.00000 30 -6.8525 1.00000 31 -6.7526 1.00000 32 -6.7443 1.00000 33 -6.7150 1.00000 34 -6.6476 1.00000 35 -6.6360 1.00000 36 -6.6309 1.00000 37 -6.5552 1.00000 38 -6.5274 1.00000 39 -6.5168 1.00000 40 -6.5138 1.00000 41 -6.4919 1.00000 42 -6.4885 1.00000 43 -6.3863 1.00000 44 -6.3781 1.00000 45 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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) -37.83872 E6 (eV) : -20.0180 E8 (eV) : -17.8207 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 390022.70264388984.15819************ -521.00211 -148.17553 122.22174 Hartree400120.23032399342.33648************ -332.15530 -102.72734 123.64411 E(xc) -2990.21368 -2991.30920 -3009.01282 -0.78226 -0.16885 -0.07779 Local ************************807756.49997 840.94856 250.09362 -247.88960 n-local 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-.453E+02 0.275E+03 -.174E-01 0.381E+00 0.157E+00 0.930E-03 -.626E-02 -.391E-02 -.431E+02 -.528E+02 -.248E+03 0.457E+02 0.553E+02 0.245E+03 -.217E+01 -.293E+01 0.451E+01 0.365E-02 0.467E-02 -.625E-02 -.348E+02 0.377E+02 -.309E+03 0.429E+02 -.414E+02 0.312E+03 -.743E+01 0.326E+01 -.266E+01 -.423E-02 -.113E-02 -.677E-03 0.157E+02 -.980E+02 -.327E+03 -.151E+02 0.109E+03 0.330E+03 -.842E+00 -.886E+01 -.260E+01 -.295E-02 0.337E-02 0.280E-02 -.683E+02 -.966E+02 -.159E+04 0.494E+02 0.917E+02 0.158E+04 0.191E+02 0.564E+01 0.188E+01 0.138E-01 0.271E-02 -.425E-02 0.190E+03 0.148E+02 -.182E+04 -.226E+03 -.393E+02 0.180E+04 0.353E+02 0.231E+02 0.144E+02 -.152E-01 0.406E-02 0.963E-02 -.287E+03 0.174E+03 -.163E+04 0.316E+03 -.189E+03 0.163E+04 -.305E+02 0.131E+02 0.415E+01 0.283E-01 -.202E-01 0.214E-01 0.255E+03 -.103E+03 -.171E+04 -.289E+03 0.120E+03 0.171E+04 0.333E+02 -.185E+02 0.161E+01 -.265E-01 0.101E-01 0.303E-01 -.574E+02 0.623E+02 -.179E+04 0.597E+02 -.595E+02 0.181E+04 -.410E+00 -.855E+00 -.182E+02 0.613E-02 -.710E-02 0.377E-01 ----------------------------------------------------------------------------------------------- -.465E+02 -.148E+02 -.589E+01 -.369E-12 0.171E-12 -.177E-10 0.465E+02 0.148E+02 0.580E+01 0.190E-02 -.977E-02 0.906E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00879 6.36702 0.03919 -0.003864 0.010852 -0.120972 9.62258 8.76722 0.03738 -0.000711 0.000786 -0.127551 8.23677 6.36644 0.04021 0.007458 0.009303 -0.112295 6.85041 8.76760 0.03995 0.015793 0.008247 -0.146495 12.39453 3.96602 0.04003 -0.002504 -0.002157 -0.118290 11.00819 1.56573 0.04045 0.004803 0.010190 -0.137640 9.62295 3.96626 0.03991 0.002786 0.005149 -0.142882 2.69263 1.56623 0.03936 -0.001598 0.005425 -0.128445 15.16639 8.76702 0.04261 -0.001751 0.016534 -0.142166 13.78113 6.36717 0.04174 -0.022196 0.001348 -0.148586 12.39492 8.76721 0.04018 -0.017023 0.000763 -0.134003 5.46402 6.36739 0.04211 0.015694 -0.005956 -0.146389 8.23714 1.56534 0.04041 0.001971 0.004024 -0.138856 6.85096 3.96637 0.04033 0.005025 0.002741 -0.113332 5.46578 1.56643 0.04026 -0.005890 -0.001056 -0.114722 4.07901 3.96696 0.04055 0.000267 -0.008410 -0.133566 12.39570 7.16570 2.31771 -0.031901 -0.005806 0.060684 11.00903 4.76610 2.31726 0.002828 -0.003137 0.054943 9.62261 7.16615 2.31837 0.003655 0.013442 0.092924 13.78209 4.76687 2.31960 0.025485 -0.017871 0.094589 11.00840 9.56705 2.31727 -0.019608 -0.013554 0.075379 4.07936 2.36790 2.31944 0.017465 0.001651 0.092384 8.23671 9.56741 2.31674 0.027245 -0.002302 0.029542 12.39604 2.36732 2.32021 0.049803 0.019233 0.102973 8.23576 4.76619 2.31844 -0.020448 0.021157 0.083282 6.84954 7.16565 2.31805 0.007601 -0.015577 0.109702 5.46380 4.76687 2.32038 -0.006550 -0.012461 0.121368 15.16591 7.16452 2.31788 0.018641 -0.042319 0.118122 9.62264 2.36610 2.31742 0.006775 -0.007608 0.059138 13.78072 9.56615 2.31743 -0.009251 0.003948 0.087529 6.85012 2.36697 2.31942 -0.046304 0.001620 0.079856 16.55192 9.56513 2.31812 0.009119 -0.040250 0.116586 5.46416 3.16226 4.58084 0.021599 0.007155 0.045849 4.08152 5.55918 4.58014 -0.022537 0.013477 -0.037200 2.70017 3.16316 4.57968 0.007847 -0.015055 0.100932 12.39252 5.55771 4.56537 -0.013117 0.000932 0.091344 6.85447 0.76174 4.56719 0.008606 0.002442 0.110343 11.00848 7.95939 4.56842 -0.006729 0.003953 0.072978 4.07829 0.75827 4.56794 0.008003 -0.010362 0.056206 13.78043 7.96198 4.56351 0.003509 0.017724 0.103646 9.62147 5.55609 4.57024 0.006818 -0.016275 0.108339 8.23871 3.15994 4.56423 0.021460 -0.018744 0.110384 6.85026 5.56044 4.57949 0.021142 -0.033778 0.043537 11.00817 3.15769 4.56726 -0.011311 0.018421 0.120570 8.23566 7.96115 4.56798 0.004919 0.023669 0.045984 1.30446 0.76076 4.56458 0.003000 -0.003760 0.090062 5.46374 7.95723 4.57357 0.019161 -0.007507 0.110872 9.62281 0.76250 4.56841 -0.018617 -0.004819 0.122124 6.87182 3.93870 6.87163 0.006084 -0.045082 0.031449 5.46584 1.53648 6.86553 -0.011550 0.048538 0.013414 4.06777 3.94129 6.88620 -0.020440 0.076687 -0.191655 8.23905 1.54991 6.88638 0.005845 0.051506 0.162229 5.46896 6.37068 6.87339 0.050224 -0.011318 -0.295099 15.15986 8.76237 6.86915 0.011090 -0.022804 0.011129 13.75952 6.36275 6.85803 -0.003360 0.017599 -0.127588 12.39100 8.75303 6.87171 0.002950 0.011840 -0.037706 2.68795 1.54027 6.86660 0.011330 0.021756 0.016901 12.38339 3.95045 6.86924 0.014362 0.011738 0.003384 11.00909 1.55045 6.87444 -0.005435 -0.000272 -0.047345 9.62746 3.94883 6.88729 -0.057779 -0.012102 0.138049 9.62263 8.74896 6.87280 -0.000212 -0.004913 -0.023545 8.25083 6.35706 6.87937 -0.039080 -0.052432 0.139487 6.85676 8.75794 6.86940 -0.005141 -0.012503 -0.001578 11.00624 6.35236 6.87576 -0.006938 -0.003137 -0.041783 8.16631 3.32523 9.29455 0.593584 1.213986 0.301322 8.00886 5.43141 9.00558 0.456647 -0.398032 1.151992 5.53593 4.73981 9.43043 0.656270 -0.417432 0.368597 4.78509 6.00075 9.39254 -0.259270 1.826542 0.561157 7.57118 4.90142 9.79036 0.161890 0.759635 -6.437537 4.68611 5.09832 9.13279 -0.714256 -1.370006 -0.630713 8.91971 3.66842 10.94649 -1.207472 -2.099258 0.328044 6.22684 5.01487 11.25925 -1.635189 -1.490915 2.936024 7.59894 4.39860 11.35153 1.909275 1.964959 1.102589 ----------------------------------------------------------------------------------- total drift: 0.001015 0.000256 -0.004648 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -448.6694342492 eV energy without entropy= -448.6678293866 energy(sigma->0) = -448.66889929 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.216 7.202 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.202 7.794 4 0.376 0.216 7.203 7.795 5 0.376 0.216 7.203 7.795 6 0.376 0.216 7.205 7.797 7 0.376 0.216 7.203 7.795 8 0.375 0.216 7.203 7.794 9 0.376 0.217 7.204 7.797 10 0.376 0.217 7.203 7.795 11 0.376 0.216 7.203 7.796 12 0.376 0.216 7.203 7.796 13 0.376 0.216 7.204 7.796 14 0.376 0.216 7.203 7.795 15 0.376 0.216 7.203 7.795 16 0.376 0.216 7.203 7.795 17 0.367 0.277 7.198 7.841 18 0.367 0.276 7.198 7.841 19 0.367 0.276 7.197 7.839 20 0.366 0.276 7.200 7.842 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.199 7.840 23 0.366 0.276 7.199 7.841 24 0.367 0.276 7.197 7.839 25 0.367 0.276 7.198 7.841 26 0.366 0.275 7.198 7.840 27 0.366 0.275 7.199 7.841 28 0.367 0.276 7.199 7.842 29 0.367 0.277 7.196 7.840 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.199 7.841 32 0.367 0.276 7.197 7.840 33 0.365 0.273 7.196 7.834 34 0.365 0.272 7.201 7.838 35 0.366 0.275 7.192 7.832 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.197 7.836 38 0.365 0.273 7.197 7.835 39 0.366 0.273 7.197 7.836 40 0.366 0.274 7.198 7.837 41 0.365 0.272 7.198 7.836 42 0.366 0.273 7.198 7.836 43 0.365 0.273 7.198 7.836 44 0.366 0.274 7.198 7.837 45 0.366 0.272 7.200 7.838 46 0.366 0.274 7.197 7.837 47 0.366 0.275 7.192 7.833 48 0.366 0.273 7.198 7.837 49 0.369 0.214 7.216 7.799 50 0.375 0.214 7.205 7.794 51 0.356 0.210 7.211 7.777 52 0.372 0.216 7.200 7.788 53 0.363 0.214 7.217 7.794 54 0.375 0.214 7.204 7.793 55 0.374 0.212 7.212 7.798 56 0.376 0.215 7.200 7.791 57 0.375 0.214 7.203 7.793 58 0.375 0.213 7.205 7.793 59 0.375 0.214 7.203 7.791 60 0.372 0.216 7.201 7.789 61 0.376 0.215 7.201 7.793 62 0.381 0.221 7.209 7.812 63 0.375 0.215 7.202 7.792 64 0.376 0.215 7.201 7.792 65 0.625 0.094 0.032 0.752 66 1.048 0.590 0.295 1.933 67 1.175 0.691 0.373 2.239 68 1.215 0.691 0.389 2.296 69 0.151 0.639 0.000 0.791 70 0.147 0.643 0.000 0.791 71 0.158 0.613 0.000 0.771 72 0.156 0.623 0.000 0.779 73 0.521 0.646 0.117 1.284 -------------------------------------------------- tot 28.89 20.91 462.07 511.87 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 0.000 0.000 0.000 0.000 6 0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 0.000 0.000 0.000 0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 0.000 0.000 0.000 0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 0.000 0.000 19 0.000 0.000 0.000 0.000 20 0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 -0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 -0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 -0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 -0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 0.000 0.000 32 -0.000 -0.000 -0.000 -0.000 33 0.000 -0.000 0.000 0.000 34 0.000 -0.000 0.000 0.000 35 0.000 -0.000 0.000 0.000 36 0.000 0.000 0.000 0.000 37 0.000 0.000 0.000 0.000 38 0.000 0.000 0.000 0.000 39 0.000 -0.000 0.000 0.000 40 0.000 0.000 0.000 0.000 41 0.000 0.000 0.000 0.000 42 0.000 -0.000 0.000 0.000 43 0.000 -0.000 0.000 0.000 44 0.000 0.000 0.000 0.000 45 0.000 0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 0.000 -0.000 0.000 0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5712.026 User time (sec): 4786.639 System time (sec): 925.387 Elapsed time (sec): 5719.160 Maximum memory used (kb): 219596. Average memory used (kb): N/A Minor page faults: 525163 Major page faults: 7 Voluntary context switches: 3313