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 2024.09.29 12:54:00 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 5 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.77 25 2.77 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 36 2.77 28 2.77 18 2.77 27 2.77 24 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 38 2.77 30 2.77 37 2.77 17 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.76 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.76 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 27 2.78 51 2.78 35 2.78 42 2.78 49 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78 40 2.78 51 2.80 55 2.80 53 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 43 2.77 44 2.78 62 2.78 45 2.78 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 41 2.77 34 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.81 59 2.81 45 0.328 0.830 0.157- 46 2.76 23 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 43 2.78 41 2.78 62 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80 43 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 63 2.79 55 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 64 2.77 62 2.78 66 2.78 44 2.81 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.236- 66 2.29 64 2.76 61 2.76 63 2.77 60 2.78 41 2.78 45 2.79 53 2.79 49 2.79 43 2.79 63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.79 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 56 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.580 0.359 0.331- 71 1.01 66 2.00 73 2.06 66 0.465 0.551 0.305- 69 1.01 65 2.00 62 2.29 60 2.78 67 0.244 0.509 0.331- 70 0.99 68 1.54 68 0.103 0.646 0.330- 70 0.98 67 1.54 69 0.410 0.565 0.335- 66 1.01 70 0.151 0.554 0.316- 68 0.98 67 0.99 71 0.600 0.342 0.365- 65 1.01 72 0.342 0.462 0.394- 73 0.462 0.481 0.385- 65 2.06 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660779980 0.662997260 0.000695190 0.411010340 0.913054560 0.000584660 0.410943710 0.663094780 0.000703990 0.160772530 0.913077900 0.000961960 0.910749710 0.412898250 0.000725510 0.911090230 0.162717700 0.001070810 0.661002380 0.412902280 0.000797900 0.160927470 0.163006780 0.000667440 0.910849990 0.913020010 0.001141520 0.910565980 0.663176730 0.000597180 0.660735780 0.912999200 0.000827140 0.160826000 0.663056380 0.000598470 0.660976120 0.162759950 0.000932530 0.411099660 0.412835990 0.000735630 0.411033890 0.162797850 0.000858390 0.160922040 0.412863240 0.000534450 0.744373290 0.745778810 0.079766060 0.744652260 0.495434170 0.079783510 0.494358000 0.746132840 0.079678210 0.994422390 0.495725900 0.079407900 0.494523860 0.995719200 0.079982500 0.244627260 0.245794620 0.079708610 0.244542420 0.996189370 0.079674820 0.994976240 0.245401900 0.079907260 0.494504200 0.495781360 0.079648920 0.244297470 0.745793610 0.079735480 0.244469050 0.495627800 0.079433000 0.994619860 0.745541620 0.079815260 0.744956900 0.245246770 0.079930270 0.744426900 0.995663040 0.080100440 0.494564350 0.245610220 0.079896740 0.994966960 0.994945350 0.080432400 0.328386430 0.328157750 0.157302370 0.077873420 0.578191310 0.156790780 0.077737590 0.328163890 0.157306570 0.827874510 0.577987690 0.157217190 0.578126010 0.078679610 0.157846420 0.577975370 0.828558960 0.157652700 0.327819890 0.078821340 0.157662940 0.827714000 0.829061080 0.157564490 0.578409380 0.578277830 0.157273330 0.579104750 0.328123110 0.157379290 0.328056840 0.578474720 0.157040030 0.828452270 0.327700280 0.157690670 0.327515200 0.829590550 0.157216070 0.077921910 0.078352180 0.157848330 0.078568900 0.827496260 0.158247920 0.828393400 0.078167100 0.158027230 0.413007640 0.409729320 0.235698270 0.411723540 0.160710650 0.236899130 0.160682940 0.409421560 0.235229180 0.661739390 0.161042150 0.237131600 0.161633820 0.660208480 0.236270830 0.910897830 0.911517680 0.237244060 0.909324830 0.661972550 0.235462670 0.661019910 0.911684380 0.236990510 0.161234510 0.160617300 0.236900580 0.910680690 0.411104760 0.236662690 0.911251910 0.161163730 0.237204650 0.661824160 0.411132240 0.236997980 0.411332040 0.911573260 0.236763730 0.412210070 0.662091230 0.235630120 0.161708230 0.911583650 0.236976600 0.661288470 0.661542370 0.236693670 0.579826900 0.358933940 0.330790130 0.464913640 0.550732200 0.305354890 0.243795030 0.508705740 0.331144260 0.102702310 0.645942570 0.330406580 0.410428320 0.564747580 0.334699590 0.151314190 0.553759450 0.316261250 0.599954280 0.341818410 0.364760690 0.342162000 0.461904110 0.393538170 0.462010390 0.481231010 0.384669070 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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) 0.66077998 0.66299726 0.00069519 0.41101034 0.91305456 0.00058466 0.41094371 0.66309478 0.00070399 0.16077253 0.91307790 0.00096196 0.91074971 0.41289825 0.00072551 0.91109023 0.16271770 0.00107081 0.66100238 0.41290228 0.00079790 0.16092747 0.16300678 0.00066744 0.91084999 0.91302001 0.00114152 0.91056598 0.66317673 0.00059718 0.66073578 0.91299920 0.00082714 0.16082600 0.66305638 0.00059847 0.66097612 0.16275995 0.00093253 0.41109966 0.41283599 0.00073563 0.41103389 0.16279785 0.00085839 0.16092204 0.41286324 0.00053445 0.74437329 0.74577881 0.07976606 0.74465226 0.49543417 0.07978351 0.49435800 0.74613284 0.07967821 0.99442239 0.49572590 0.07940790 0.49452386 0.99571920 0.07998250 0.24462726 0.24579462 0.07970861 0.24454242 0.99618937 0.07967482 0.99497624 0.24540190 0.07990726 0.49450420 0.49578136 0.07964892 0.24429747 0.74579361 0.07973548 0.24446905 0.49562780 0.07943300 0.99461986 0.74554162 0.07981526 0.74495690 0.24524677 0.07993027 0.74442690 0.99566304 0.08010044 0.49456435 0.24561022 0.07989674 0.99496696 0.99494535 0.08043240 0.32838643 0.32815775 0.15730237 0.07787342 0.57819131 0.15679078 0.07773759 0.32816389 0.15730657 0.82787451 0.57798769 0.15721719 0.57812601 0.07867961 0.15784642 0.57797537 0.82855896 0.15765270 0.32781989 0.07882134 0.15766294 0.82771400 0.82906108 0.15756449 0.57840938 0.57827783 0.15727333 0.57910475 0.32812311 0.15737929 0.32805684 0.57847472 0.15704003 0.82845227 0.32770028 0.15769067 0.32751520 0.82959055 0.15721607 0.07792191 0.07835218 0.15784833 0.07856890 0.82749626 0.15824792 0.82839340 0.07816710 0.15802723 0.41300764 0.40972932 0.23569827 0.41172354 0.16071065 0.23689913 0.16068294 0.40942156 0.23522918 0.66173939 0.16104215 0.23713160 0.16163382 0.66020848 0.23627083 0.91089783 0.91151768 0.23724406 0.90932483 0.66197255 0.23546267 0.66101991 0.91168438 0.23699051 0.16123451 0.16061730 0.23690058 0.91068069 0.41110476 0.23666269 0.91125191 0.16116373 0.23720465 0.66182416 0.41113224 0.23699798 0.41133204 0.91157326 0.23676373 0.41221007 0.66209123 0.23563012 0.16170823 0.91158365 0.23697660 0.66128847 0.66154237 0.23669367 0.57982690 0.35893394 0.33079013 0.46491364 0.55073220 0.30535489 0.24379503 0.50870574 0.33114426 0.10270231 0.64594257 0.33040658 0.41042832 0.56474758 0.33469959 0.15131419 0.55375945 0.31626125 0.59995428 0.34181841 0.36476069 0.34216200 0.46190411 0.39353817 0.46201039 0.48123101 0.38466907 position of ions in cartesian coordinates (Angst): 11.00129229 6.36579223 0.02019695 9.61830145 8.76672646 0.01698578 8.23192344 6.36672857 0.02045261 6.84406955 8.76695056 0.02794726 12.38627028 3.96445751 0.02107782 11.00318247 1.56233990 0.03110961 9.61736924 3.96449621 0.02318092 2.68780635 1.56511551 0.01939074 15.15978155 8.76639472 0.03316391 13.77163928 6.36751541 0.01734952 12.38667525 8.76619492 0.02403041 5.45868082 6.36635987 0.01738700 8.23042685 1.56274556 0.02709225 6.84635560 3.96385972 0.02137183 5.45955273 1.56310946 0.02493830 4.07281269 3.96412137 0.01552706 12.38697816 7.16062228 2.31739647 11.00229832 4.75692914 2.31790343 9.61704648 7.16402151 2.31484421 13.77309167 4.75973020 2.30699106 11.00245461 9.56043399 2.32368457 4.07470762 2.36000595 2.31572741 8.23354204 9.56494835 2.31474573 12.39157382 2.35623524 2.32149867 8.23085672 4.76026270 2.31399327 6.84277018 7.16076438 2.31650804 5.45789106 4.75878829 2.30772027 15.16012171 7.15834489 2.31882585 9.61877474 2.35474575 2.32216716 13.77279301 9.55989477 2.32711101 6.84471264 2.35823543 2.32119304 16.54652683 9.55300384 2.33675525 5.45991288 3.15081853 4.57001332 4.06854877 5.55152482 4.55515039 2.68102859 3.15087749 4.57013534 12.38260622 5.54956976 4.56753863 6.84578098 0.75544513 4.58581928 11.00102879 7.95543889 4.58019125 4.07144803 0.75680595 4.58048875 13.77263919 7.96026001 4.57762854 9.61841994 5.55235555 4.56916964 8.23940950 3.15048594 4.57224803 6.84387811 5.55424599 4.56239171 11.00155629 3.14642612 4.58129437 8.22992080 7.96534374 4.56750610 1.29825365 0.75230130 4.58587477 5.45826877 7.94523534 4.59748383 9.61762914 0.75052424 4.59107225 6.85028751 3.93403092 6.84760333 5.45562852 1.54306913 6.88249121 4.05108304 3.93107595 6.83397514 8.22936661 1.54625204 6.88924503 5.45184985 6.33901565 6.86423758 15.15198386 8.75197005 6.89251226 13.75120346 6.35595344 6.84075858 12.38253673 8.75357062 6.88514602 2.67796451 1.54217283 6.88253334 12.37556294 3.94723726 6.87562206 10.99636065 1.54741940 6.89136731 9.61666811 3.94750111 6.88536304 9.61365659 8.75250370 6.87855752 8.24040031 6.35709295 6.84562341 6.84616027 8.75260346 6.88474190 10.99886475 6.35182305 6.87652210 8.41821417 3.44631724 9.61025126 8.20740636 5.28787518 8.87129618 5.52291516 4.88435660 9.62053959 4.71939982 6.20204100 9.59910821 7.68102667 5.42244436 9.72383051 4.74734239 5.31694143 9.18815225 8.54648533 3.28198185 10.59717798 6.35405736 4.43498906 11.43323319 7.78994201 4.62055699 11.17556444 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4618 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4225475E+04 (-0.2538901E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14342.540009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006173 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849991 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404375.51121635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88811111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00019700 eigenvalues EBANDS = 2473.14361277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.47511938 eV energy without entropy = 4225.47531639 energy(sigma->0) = 4225.47518505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4329935E+04 (-0.3928081E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14342.540009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006173 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849991 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404375.51121635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88811111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00095535 eigenvalues EBANDS = -1856.79032422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.45957595 eV energy without entropy = -104.45862060 energy(sigma->0) = -104.45925750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3218978E+03 (-0.3015576E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14342.540009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006173 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849991 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404375.51121635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88811111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00612164 eigenvalues EBANDS = -2178.69524695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.35742169 eV energy without entropy = -426.36354333 energy(sigma->0) = -426.35946223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.8542569E+01 (-0.8435138E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14342.540009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006173 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849991 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404375.51121635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88811111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00948302 eigenvalues EBANDS = -2187.24117767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89999103 eV energy without entropy = -434.90947405 energy(sigma->0) = -434.90315204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.2905764E+00 (-0.2896669E+00) number of electron 674.0000010 magnetization 69.7809768 augmentation part 188.6975112 magnetization 54.6736422 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14342.540009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99108E+01 rms(broyden)= 0.99104E+01 rms(prec ) = 0.99790E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849991 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404375.51121635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.88811111 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00953771 eigenvalues EBANDS = -2187.53180873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.19056740 eV energy without entropy = -435.20010511 energy(sigma->0) = -435.19374663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.5734348E+02 (-0.1148503E+02) number of electron 674.0000010 magnetization 66.5567371 augmentation part 198.5320100 magnetization 47.9812784 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.164085 electrons x Angstroem Tr[quadrupol] -14333.016754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000788 eV added-field ion interaction 1.401097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68024E+01 rms(broyden)= 0.68022E+01 rms(prec ) = 0.70207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0494 1.0494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.05263658 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403639.30528677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.40947263 PAW double counting = 52038.98331991 -50330.11752834 entropy T*S EENTRO = 0.00161383 eigenvalues EBANDS = -2786.31570371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.84709064 eV energy without entropy = -377.84870448 energy(sigma->0) = -377.84762859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10088 total energy-change (2. order) :-0.1499740E+03 (-0.1850228E+02) number of electron 674.0000010 magnetization 63.7636570 augmentation part 193.4353689 magnetization 52.0746476 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.357827 electrons x Angstroem Tr[quadrupol] -14353.533101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.162642 eV added-field ion interaction -41.237772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95545E+01 rms(broyden)= 0.95543E+01 rms(prec ) = 0.11135E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8503 1.3724 0.3282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.25191290 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404412.44950469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.48038080 PAW double counting = 57020.03394297 -55355.97925092 entropy T*S EENTRO = -0.01390682 eigenvalues EBANDS = -2061.58901540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -527.82105591 eV energy without entropy = -527.80714909 energy(sigma->0) = -527.81642031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) : 0.7147890E+02 (-0.8483925E+01) number of electron 674.0000010 magnetization 62.3411425 augmentation part 199.3286972 magnetization 48.6862937 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.374409 electrons x Angstroem Tr[quadrupol] -14347.810269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.164938 eV added-field ion interaction 69.865281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69324E+01 rms(broyden)= 0.69318E+01 rms(prec ) = 0.87356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7874 1.6435 0.4812 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.35267101 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403912.45935768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.53064434 PAW double counting = 60009.18633380 -58378.52620951 entropy T*S EENTRO = -0.01085199 eigenvalues EBANDS = -2571.85977419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.34215898 eV energy without entropy = -456.33130699 energy(sigma->0) = -456.33854165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.1346154E+02 (-0.4335308E+01) number of electron 674.0000010 magnetization 60.2262719 augmentation part 200.4303201 magnetization 49.2161982 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.014318 electrons x Angstroem Tr[quadrupol] -14335.968164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.118704 eV added-field ion interaction -53.259877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65341E+01 rms(broyden)= 0.65336E+01 rms(prec ) = 0.91197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7933 2.0264 0.7153 0.3022 0.1292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.27374648 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403703.31426799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.38875232 PAW double counting = 60937.54539848 -59316.61134076 entropy T*S EENTRO = -0.00535596 eigenvalues EBANDS = -2635.60193339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.88061557 eV energy without entropy = -442.87525961 energy(sigma->0) = -442.87883025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) : 0.4401347E+02 (-0.4488268E+01) number of electron 674.0000010 magnetization 58.0383733 augmentation part 201.1728452 magnetization 40.2463751 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.187199 electrons x Angstroem Tr[quadrupol] -14349.035219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041234 eV added-field ion interaction 38.474655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45185E+01 rms(broyden)= 0.45182E+01 rms(prec ) = 0.54285E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7507 2.2494 0.7829 0.3490 0.2645 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.08574799 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403930.87362762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.65043121 PAW double counting = 61815.59086632 -60201.94758974 entropy T*S EENTRO = 0.00387870 eigenvalues EBANDS = -2448.82123292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.86714082 eV energy without entropy = -398.87101951 energy(sigma->0) = -398.86843371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9615 total energy-change (2. order) : 0.2095686E+02 (-0.7987700E+00) number of electron 674.0000010 magnetization 57.0398022 augmentation part 200.9724555 magnetization 41.7244666 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.232198 electrons x Angstroem Tr[quadrupol] -14348.552119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001577 eV added-field ion interaction 6.139466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27874E+01 rms(broyden)= 0.27873E+01 rms(prec ) = 0.31542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7098 1.9638 0.8079 0.8079 0.2841 0.2841 0.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.79021624 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403993.20846925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.39042569 PAW double counting = 62419.64869181 -60809.62902756 entropy T*S EENTRO = 0.01273838 eigenvalues EBANDS = -2330.35924251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.91028196 eV energy without entropy = -377.92302035 energy(sigma->0) = -377.91452809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.2666300E+01 (-0.5416668E+00) number of electron 674.0000010 magnetization 56.0248645 augmentation part 201.0733027 magnetization 40.5670712 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.197307 electrons x Angstroem Tr[quadrupol] -14346.025755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001139 eV added-field ion interaction 6.394293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21646E+01 rms(broyden)= 0.21645E+01 rms(prec ) = 0.25533E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6705 1.8959 0.8722 0.8722 0.4096 0.2666 0.2666 0.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.04548116 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403946.29565043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.76306532 PAW double counting = 61788.64141408 -60169.76046222 entropy T*S EENTRO = -0.00736254 eigenvalues EBANDS = -2385.07485267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.24398206 eV energy without entropy = -375.23661952 energy(sigma->0) = -375.24152788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) : 0.1251233E-01 (-0.2392139E+00) number of electron 674.0000010 magnetization 54.6863557 augmentation part 200.8785089 magnetization 38.6447047 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.031201 electrons x Angstroem Tr[quadrupol] -14345.396742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 0.731879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13945E+01 rms(broyden)= 0.13944E+01 rms(prec ) = 0.14833E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6628 1.9776 0.9085 0.9085 0.6436 0.2767 0.2767 0.1104 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38417721 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403939.14498619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.60326561 PAW double counting = 61738.99624235 -60118.54334216 entropy T*S EENTRO = -0.00064562 eigenvalues EBANDS = -2385.97056617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.23146973 eV energy without entropy = -375.23082411 energy(sigma->0) = -375.23125452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10220 total energy-change (2. order) :-0.2478000E+01 (-0.1120068E+00) number of electron 674.0000010 magnetization 53.1166083 augmentation part 200.8574443 magnetization 36.8500410 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.186059 electrons x Angstroem Tr[quadrupol] -14345.183618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001013 eV added-field ion interaction -3.809262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11799E+01 rms(broyden)= 0.11798E+01 rms(prec ) = 0.13019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6401 2.0122 0.9610 0.9610 0.6261 0.1104 0.3027 0.3027 0.2424 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.84205200 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403948.10626824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.23211911 PAW double counting = 61898.14366315 -60278.78615273 entropy T*S EENTRO = -0.01397973 eigenvalues EBANDS = -2371.46528825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.70946946 eV energy without entropy = -377.69548972 energy(sigma->0) = -377.70480955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10542 total energy-change (2. order) :-0.4873558E+01 (-0.1158853E+00) number of electron 674.0000010 magnetization 50.6836189 augmentation part 200.7641997 magnetization 34.2985346 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.210695 electrons x Angstroem Tr[quadrupol] -14345.481745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001299 eV added-field ion interaction -3.684996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11543E+01 rms(broyden)= 0.11543E+01 rms(prec ) = 0.13356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6764 2.0292 1.1003 1.1003 0.5826 0.5826 0.5063 0.2750 0.2750 0.1104 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96603213 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403965.20141687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.32267212 PAW double counting = 61942.35217088 -60322.71582738 entropy T*S EENTRO = 0.00179560 eigenvalues EBANDS = -2356.75283913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58302742 eV energy without entropy = -382.58482301 energy(sigma->0) = -382.58362595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11536 total energy-change (2. order) :-0.5739143E+01 (-0.2521807E+00) number of electron 674.0000010 magnetization 47.6300380 augmentation part 200.4377306 magnetization 32.1604333 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.037569 electrons x Angstroem Tr[quadrupol] -14346.220226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -0.544974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99955E+00 rms(broyden)= 0.99952E+00 rms(prec ) = 0.10540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7348 2.0787 1.3954 1.3954 0.9717 0.5691 0.5691 0.2784 0.2784 0.1104 0.2345 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10731149 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403996.27932255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.96669969 PAW double counting = 61888.02461638 -60266.74600279 entropy T*S EENTRO = 0.00394239 eigenvalues EBANDS = -2332.84380005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.32217019 eV energy without entropy = -388.32611258 energy(sigma->0) = -388.32348432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11193 total energy-change (2. order) :-0.5318151E+01 (-0.1543361E+00) number of electron 674.0000010 magnetization 46.1394961 augmentation part 200.2209647 magnetization 31.3551669 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.103215 electrons x Angstroem Tr[quadrupol] -14346.791006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000312 eV added-field ion interaction 2.113166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85236E+00 rms(broyden)= 0.85233E+00 rms(prec ) = 0.90631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7185 2.1034 1.4347 1.4347 1.0120 0.5199 0.5199 0.4973 0.1104 0.2762 0.2762 0.2358 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76518180 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404020.45299405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.60816156 PAW double counting = 61832.70331157 -60210.06485001 entropy T*S EENTRO = -0.00256167 eigenvalues EBANDS = -2314.64095565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.64032121 eV energy without entropy = -393.63775953 energy(sigma->0) = -393.63946731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) :-0.1117326E+01 (-0.3312055E-01) number of electron 674.0000010 magnetization 43.3828778 augmentation part 200.1803096 magnetization 28.8803459 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.080835 electrons x Angstroem Tr[quadrupol] -14346.738186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction 1.896158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74194E+00 rms(broyden)= 0.74193E+00 rms(prec ) = 0.77300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7309 1.9685 1.9685 1.0644 1.0644 0.7290 0.7290 0.5971 0.1104 0.2766 0.2766 0.2900 0.2278 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.54829434 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404021.59574394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.07307124 PAW double counting = 61800.47085630 -60177.34445835 entropy T*S EENTRO = -0.00262294 eigenvalues EBANDS = -2314.35142945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.75764756 eV energy without entropy = -394.75502461 energy(sigma->0) = -394.75677324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.2892224E+01 (-0.7273719E-01) number of electron 674.0000010 magnetization 41.3007035 augmentation part 200.1718585 magnetization 27.6362414 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.038034 electrons x Angstroem Tr[quadrupol] -14346.524473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 0.665204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66463E+00 rms(broyden)= 0.66462E+00 rms(prec ) = 0.70025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7352 2.1957 2.1957 0.9465 0.9465 0.8554 0.8554 0.5538 0.3999 0.1104 0.2782 0.2782 0.2548 0.2018 0.2212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31748922 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404017.74768227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.31339010 PAW double counting = 61712.18389337 -60087.93153623 entropy T*S EENTRO = -0.00495797 eigenvalues EBANDS = -2319.22485259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.64987113 eV energy without entropy = -397.64491315 energy(sigma->0) = -397.64821847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.2119908E+01 (-0.4450281E-01) number of electron 674.0000010 magnetization 40.6487468 augmentation part 200.1600251 magnetization 27.7836476 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.017997 electrons x Angstroem Tr[quadrupol] -14346.547993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.744346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60386E+00 rms(broyden)= 0.60386E+00 rms(prec ) = 0.63268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7031 2.1986 2.1986 0.9579 0.9579 0.8803 0.8803 0.4921 0.4345 0.1104 0.2798 0.2798 0.2580 0.2255 0.2094 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39666334 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404016.34480297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.84159632 PAW double counting = 61658.15337471 -60033.22481614 entropy T*S EENTRO = -0.01585383 eigenvalues EBANDS = -2322.02032616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.76977948 eV energy without entropy = -399.75392565 energy(sigma->0) = -399.76449487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) :-0.5419388E+00 (-0.6458002E-02) number of electron 674.0000010 magnetization 38.3121978 augmentation part 200.1558361 magnetization 25.7481476 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.016172 electrons x Angstroem Tr[quadrupol] -14346.599133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.813627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58210E+00 rms(broyden)= 0.58210E+00 rms(prec ) = 0.60380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7541 2.2618 2.2618 1.1240 1.1240 0.9911 0.9911 0.5472 0.5472 0.5740 0.1104 0.2772 0.2772 0.3171 0.2450 0.2010 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46594598 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404016.43222022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.40134608 PAW double counting = 61655.58597120 -60030.65089885 entropy T*S EENTRO = -0.01964712 eigenvalues EBANDS = -2322.10660058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.31171827 eV energy without entropy = -400.29207115 energy(sigma->0) = -400.30516923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12036 total energy-change (2. order) :-0.1869233E+01 (-0.3945644E-01) number of electron 674.0000010 magnetization 33.3031305 augmentation part 200.1362656 magnetization 21.7749855 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.022903 electrons x Angstroem Tr[quadrupol] -14346.931565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.288939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55415E+00 rms(broyden)= 0.55415E+00 rms(prec ) = 0.56941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8222 3.3383 2.0188 1.4396 1.4396 0.9638 0.9638 0.6674 0.6027 0.6027 0.1104 0.3599 0.2776 0.2776 0.2659 0.2369 0.2004 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94125053 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404019.11381760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.89172656 PAW double counting = 61665.86374974 -60041.21294423 entropy T*S EENTRO = -0.02175516 eigenvalues EBANDS = -2319.97354600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.18095092 eV energy without entropy = -402.15919575 energy(sigma->0) = -402.17369919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13992 total energy-change (2. order) :-0.3548756E+01 (-0.1394325E+00) number of electron 674.0000010 magnetization 27.8768137 augmentation part 200.0866594 magnetization 18.2268903 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.032544 electrons x Angstroem Tr[quadrupol] -14347.250267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 1.637267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50885E+00 rms(broyden)= 0.50884E+00 rms(prec ) = 0.53042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9062 4.9218 2.0924 1.5193 1.5193 0.9196 0.9196 0.7505 0.6472 0.6472 0.4884 0.1104 0.2771 0.2771 0.3228 0.2567 0.2329 0.2011 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.28956347 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404018.14575720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.04161155 PAW double counting = 61647.48050980 -60023.15230668 entropy T*S EENTRO = -0.01248173 eigenvalues EBANDS = -2321.67523157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.72970711 eV energy without entropy = -405.71722538 energy(sigma->0) = -405.72554653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14287 total energy-change (2. order) :-0.3761753E+01 (-0.1396573E+00) number of electron 674.0000010 magnetization 23.4009802 augmentation part 200.0134495 magnetization 15.9202780 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.019969 electrons x Angstroem Tr[quadrupol] -14347.232306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.825882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61494E+00 rms(broyden)= 0.61493E+00 rms(prec ) = 0.66381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9738 6.6076 2.1039 1.5856 1.5856 0.9457 0.9457 0.7175 0.6666 0.6666 0.4970 0.1104 0.3700 0.2775 0.2775 0.2842 0.2469 0.2161 0.2013 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47819704 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404004.54420102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.95741844 PAW double counting = 61569.77224060 -59945.36056559 entropy T*S EENTRO = -0.02437307 eigenvalues EBANDS = -2335.21456165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.49146001 eV energy without entropy = -409.46708693 energy(sigma->0) = -409.48333565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13408 total energy-change (2. order) :-0.1946036E+01 (-0.7377661E-01) number of electron 674.0000010 magnetization 21.3724239 augmentation part 200.0072761 magnetization 15.8396031 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.001365 electrons x Angstroem Tr[quadrupol] -14347.111494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.052385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58665E+00 rms(broyden)= 0.58664E+00 rms(prec ) = 0.63023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 7.0893 2.0949 1.6132 1.6132 0.9740 0.9740 0.6886 0.6886 0.6553 0.4131 0.4131 0.1104 0.2783 0.2783 0.3064 0.2553 0.2232 0.1998 0.2045 0.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70471253 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403988.11879324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.18868745 PAW double counting = 61511.67999125 -59887.43082455 entropy T*S EENTRO = -0.02931339 eigenvalues EBANDS = -2350.87634109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43749579 eV energy without entropy = -411.40818240 energy(sigma->0) = -411.42772466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11222 total energy-change (2. order) :-0.8544231E+00 (-0.1236538E-01) number of electron 674.0000010 magnetization 22.0177876 augmentation part 200.0026879 magnetization 17.5515533 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.003561 electrons x Angstroem Tr[quadrupol] -14347.061343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.126046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58635E+00 rms(broyden)= 0.58635E+00 rms(prec ) = 0.62275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9348 6.9687 2.1057 1.5721 1.5721 0.9425 0.9425 0.4481 0.6583 0.6583 0.6879 0.5080 0.5080 0.1104 0.2776 0.2776 0.3151 0.2580 0.2337 0.2009 0.2093 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52628038 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403979.76153233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30599098 PAW double counting = 61497.58618648 -59873.59137193 entropy T*S EENTRO = -0.02413589 eigenvalues EBANDS = -2358.77772184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.29191890 eV energy without entropy = -412.26778301 energy(sigma->0) = -412.28387361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) :-0.3630671E-01 (-0.1417163E-02) number of electron 674.0000010 magnetization 24.3496475 augmentation part 200.0078879 magnetization 19.4858362 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.001312 electrons x Angstroem Tr[quadrupol] -14347.090134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.046445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56784E+00 rms(broyden)= 0.56784E+00 rms(prec ) = 0.60242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 6.8161 2.1022 1.5508 1.5347 1.5347 0.9319 0.9319 0.7006 0.6482 0.6482 0.5921 0.5921 0.1104 0.3593 0.2773 0.2773 0.3105 0.2551 0.2369 0.2011 0.2096 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60588191 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403982.81104451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28109066 PAW double counting = 61500.93550786 -59876.84602024 entropy T*S EENTRO = -0.02774502 eigenvalues EBANDS = -2355.91028153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.32822561 eV energy without entropy = -412.30048060 energy(sigma->0) = -412.31897728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) : 0.3412925E+00 (-0.6005514E-02) number of electron 674.0000010 magnetization 26.6965413 augmentation part 200.0081286 magnetization 20.4292946 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.005434 electrons x Angstroem Tr[quadrupol] -14347.237602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.176110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51831E+00 rms(broyden)= 0.51831E+00 rms(prec ) = 0.54577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9906 6.6885 2.9216 2.0823 1.5196 1.5196 0.9640 0.9640 0.6533 0.6533 0.6770 0.6770 0.6622 0.4389 0.1104 0.2773 0.2773 0.3286 0.2874 0.2567 0.2354 0.2010 0.2094 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82843665 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403991.67401497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.70784050 PAW double counting = 61520.81187367 -59896.69909741 entropy T*S EENTRO = -0.02891531 eigenvalues EBANDS = -2347.37744150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.98693312 eV energy without entropy = -411.95801782 energy(sigma->0) = -411.97729469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11254 total energy-change (2. order) : 0.1040425E-01 (-0.4877778E-02) number of electron 674.0000010 magnetization 32.4042431 augmentation part 200.0155656 magnetization 24.8400627 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.005448 electrons x Angstroem Tr[quadrupol] -14347.332640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.176568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50158E+00 rms(broyden)= 0.50157E+00 rms(prec ) = 0.52720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 6.5145 5.6601 2.0290 1.5072 1.5072 1.0831 1.0831 0.7658 0.7658 0.6600 0.6600 0.5754 0.5754 0.1104 0.3562 0.2774 0.2774 0.3062 0.2565 0.2363 0.2096 0.2010 0.1782 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82889463 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403996.28946126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85084557 PAW double counting = 61545.79708478 -59921.95740732 entropy T*S EENTRO = -0.02140961 eigenvalues EBANDS = -2342.62946091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.97652887 eV energy without entropy = -411.95511926 energy(sigma->0) = -411.96939233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13852 total energy-change (2. order) : 0.3999837E+00 (-0.1915364E-01) number of electron 674.0000010 magnetization 33.0259554 augmentation part 200.0352392 magnetization 23.3489892 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.002118 electrons x Angstroem Tr[quadrupol] -14347.470453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.062315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60312E+00 rms(broyden)= 0.60311E+00 rms(prec ) = 0.61890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0327 6.5639 5.3890 2.0314 1.5037 1.5037 1.0817 1.0817 0.7674 0.7674 0.6604 0.6604 0.5777 0.5777 0.1104 0.3555 0.2774 0.2774 0.3059 0.2564 0.2363 0.2096 0.2010 0.1782 0.1887 0.0548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71464190 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404000.26301457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.67625582 PAW double counting = 61608.02820508 -59985.14401164 entropy T*S EENTRO = -0.00843250 eigenvalues EBANDS = -2338.02457454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57654520 eV energy without entropy = -411.56811270 energy(sigma->0) = -411.57373437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10223 total energy-change (2. order) : 0.1155814E-01 (-0.4936174E-03) number of electron 674.0000010 magnetization 21.7496663 augmentation part 200.0369430 magnetization 11.9296645 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14347.491421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62504E+00 rms(broyden)= 0.62504E+00 rms(prec ) = 0.64059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0123 8.0185 1.9732 1.9732 2.0200 1.5270 1.5270 1.1261 1.1261 0.8028 0.8028 0.6621 0.6621 0.6006 0.6006 0.1104 0.3741 0.2774 0.2774 0.3168 0.2847 0.2545 0.2361 0.2010 0.2095 0.1784 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64809179 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -404001.31673609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.72869527 PAW double counting = 61614.79590328 -59991.96595861 entropy T*S EENTRO = -0.00814584 eigenvalues EBANDS = -2336.89122211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.56498706 eV energy without entropy = -411.55684122 energy(sigma->0) = -411.56227178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16459 total energy-change (2. order) :-0.1724674E+01 (-0.6236919E-01) number of electron 674.0000010 magnetization 11.8751351 augmentation part 200.0564705 magnetization 6.3029855 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.034714 electrons x Angstroem Tr[quadrupol] -14346.731900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 1.125018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53807E+00 rms(broyden)= 0.53804E+00 rms(prec ) = 0.54347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2171 12.9691 2.3271 2.3271 2.0601 1.5640 1.5640 1.2636 1.2636 0.7874 0.7874 0.6698 0.6698 0.6176 0.6176 0.5168 0.1104 0.3552 0.2773 0.2773 0.3099 0.2664 0.2571 0.2358 0.2095 0.2010 0.1791 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.77730941 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403959.02207369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42769469 PAW double counting = 61501.80156584 -59878.72327248 entropy T*S EENTRO = -0.03200338 eigenvalues EBANDS = -2379.96326696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28966133 eV energy without entropy = -413.25765795 energy(sigma->0) = -413.27899353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16431 total energy-change (2. order) :-0.3390533E+00 (-0.3880164E-01) number of electron 674.0000010 magnetization 5.0666478 augmentation part 200.0881716 magnetization 3.3565390 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.080685 electrons x Angstroem Tr[quadrupol] -14345.788534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 1.651892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52293E+00 rms(broyden)= 0.52290E+00 rms(prec ) = 0.52975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 16.1716 2.2894 2.2894 2.1089 1.6289 1.6289 1.2298 1.2298 0.7541 0.7541 0.6631 0.6631 0.6336 0.6336 0.5137 0.1104 0.2774 0.2774 0.3555 0.3279 0.2936 0.2656 0.2436 0.2376 0.2010 0.2096 0.1782 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30402856 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403915.40229135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73778351 PAW double counting = 61427.71886756 -59804.92209817 entropy T*S EENTRO = 0.01029269 eigenvalues EBANDS = -2423.51968267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62871462 eV energy without entropy = -413.63900731 energy(sigma->0) = -413.63214552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15058 total energy-change (2. order) :-0.9231192E+00 (-0.1567813E-01) number of electron 674.0000010 magnetization 4.9847585 augmentation part 200.1205842 magnetization 4.1537492 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.097469 electrons x Angstroem Tr[quadrupol] -14345.245974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction 2.286322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29221E+00 rms(broyden)= 0.29221E+00 rms(prec ) = 0.29844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2535 16.1290 2.2942 2.2942 2.1078 1.6297 1.6297 1.2250 1.2250 0.7477 0.7477 0.6680 0.6680 0.6240 0.6240 0.5138 0.1104 0.3535 0.2774 0.2774 0.3203 0.2781 0.2673 0.2010 0.2098 0.2308 0.2308 0.1775 0.1775 0.1129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93837140 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403890.07112043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67646859 PAW double counting = 61382.59914719 -59759.78188839 entropy T*S EENTRO = 0.00764885 eigenvalues EBANDS = -2449.36484626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55183380 eV energy without entropy = -414.55948265 energy(sigma->0) = -414.55438342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) :-0.9858761E-01 (-0.2854497E-03) number of electron 674.0000010 magnetization 5.4537948 augmentation part 200.1208976 magnetization 4.6643210 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.096533 electrons x Angstroem Tr[quadrupol] -14345.198522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction 2.264381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27280E+00 rms(broyden)= 0.27280E+00 rms(prec ) = 0.27798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2661 16.4015 2.3790 2.3790 2.0434 1.6360 1.6360 1.2423 1.2423 0.6611 0.6611 0.7183 0.7183 0.6700 0.6700 0.6361 0.6361 0.5248 0.1104 0.3597 0.2774 0.2774 0.3110 0.2821 0.2593 0.2468 0.2362 0.2010 0.2095 0.1783 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.91643560 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403888.44509805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57767439 PAW double counting = 61386.66953264 -59763.86351300 entropy T*S EENTRO = 0.00688766 eigenvalues EBANDS = -2450.95672591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65042142 eV energy without entropy = -414.65730907 energy(sigma->0) = -414.65271730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11595 total energy-change (2. order) :-0.9796245E-01 (-0.1043502E-02) number of electron 674.0000010 magnetization 4.5007189 augmentation part 200.1307014 magnetization 3.6926753 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.098868 electrons x Angstroem Tr[quadrupol] -14345.051261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction 2.319157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26611E+00 rms(broyden)= 0.26611E+00 rms(prec ) = 0.27612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 18.4517 2.3874 2.3874 1.8033 1.8033 1.8290 1.2694 1.2694 0.9717 0.9717 0.6945 0.6945 0.6489 0.6489 0.6648 0.6648 0.5269 0.1104 0.3656 0.2774 0.2774 0.3252 0.3023 0.2610 0.2522 0.2361 0.2096 0.2010 0.1782 0.1785 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.97119776 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403882.94853817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44174417 PAW double counting = 61413.78942873 -59791.26687752 entropy T*S EENTRO = 0.00805133 eigenvalues EBANDS = -2456.18777540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74838386 eV energy without entropy = -414.75643520 energy(sigma->0) = -414.75106764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14237 total energy-change (2. order) :-0.3593529E+00 (-0.3357061E-02) number of electron 674.0000010 magnetization 2.2779804 augmentation part 200.1750750 magnetization 1.7039743 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.120163 electrons x Angstroem Tr[quadrupol] -14344.418004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction 1.026048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17489E+00 rms(broyden)= 0.17489E+00 rms(prec ) = 0.18313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 20.8872 2.1413 2.1413 2.0847 2.0847 1.6522 1.3937 1.3937 1.0068 1.0068 0.7213 0.7213 0.6461 0.6461 0.6489 0.6489 0.5771 0.4956 0.1104 0.3570 0.2774 0.2774 0.3101 0.2828 0.2532 0.2532 0.2359 0.2095 0.2010 0.1783 0.1783 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67795239 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403859.92383643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88033758 PAW double counting = 61465.62516375 -59843.90579169 entropy T*S EENTRO = 0.00414004 eigenvalues EBANDS = -2476.91008764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10773674 eV energy without entropy = -415.11187678 energy(sigma->0) = -415.10911676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13811 total energy-change (2. order) :-0.4249605E+00 (-0.2961170E-02) number of electron 674.0000010 magnetization 1.0883453 augmentation part 200.2071772 magnetization 0.9506099 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.135243 electrons x Angstroem Tr[quadrupol] -14343.862421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000535 eV added-field ion interaction 1.558334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10731E+00 rms(broyden)= 0.10731E+00 rms(prec ) = 0.11243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 21.8943 2.0725 2.0725 2.2069 2.2069 1.6802 1.4486 1.4486 1.0586 1.0586 0.7994 0.7994 0.6636 0.6636 0.6759 0.6343 0.6343 0.4743 0.1104 0.3530 0.3530 0.2774 0.2774 0.3118 0.2745 0.2570 0.2475 0.2362 0.2010 0.2095 0.1783 0.1783 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21012590 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403838.87273947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30311191 PAW double counting = 61474.84395016 -59853.46880873 entropy T*S EENTRO = -0.00088774 eigenvalues EBANDS = -2497.99183454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53269726 eV energy without entropy = -415.53180953 energy(sigma->0) = -415.53240135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12773 total energy-change (2. order) :-0.4907498E+00 (-0.1963131E-02) number of electron 674.0000010 magnetization 1.1308553 augmentation part 200.2134755 magnetization 1.2139221 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.168310 electrons x Angstroem Tr[quadrupol] -14343.592303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000829 eV added-field ion interaction 7.463301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83783E-01 rms(broyden)= 0.83780E-01 rms(prec ) = 0.89843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 21.9565 2.2879 2.2879 2.0676 2.0676 1.6205 1.5216 1.5216 1.1218 1.1218 0.8499 0.8499 0.6702 0.6702 0.7068 0.6053 0.6053 0.5497 0.5497 0.1104 0.3667 0.2774 0.2774 0.3390 0.3058 0.2738 0.2545 0.2360 0.2466 0.2010 0.2095 0.1783 0.1783 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.11479984 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403821.57797938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74944900 PAW double counting = 61474.64060293 -59853.26850184 entropy T*S EENTRO = -0.00094144 eigenvalues EBANDS = -2521.12526141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02344706 eV energy without entropy = -416.02250562 energy(sigma->0) = -416.02313324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12306 total energy-change (2. order) :-0.3100403E+00 (-0.1633251E-02) number of electron 674.0000010 magnetization 1.2731147 augmentation part 200.2109093 magnetization 1.3276441 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.184997 electrons x Angstroem Tr[quadrupol] -14343.360316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001001 eV added-field ion interaction 10.963041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84991E-01 rms(broyden)= 0.84989E-01 rms(prec ) = 0.95258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 22.1033 2.4751 2.4751 2.0508 2.0508 1.4404 1.4404 1.3090 1.3090 1.1388 0.9127 0.9127 0.8219 0.7039 0.7039 0.6380 0.6380 0.5638 0.5638 0.1104 0.3605 0.3605 0.2774 0.2774 0.3084 0.2800 0.2010 0.2095 0.2530 0.2530 0.2362 0.2417 0.1783 0.1783 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.61436718 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403809.94398136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42721206 PAW double counting = 61481.66692057 -59860.25811101 entropy T*S EENTRO = -0.00130385 eigenvalues EBANDS = -2536.28297622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33348738 eV energy without entropy = -416.33218354 energy(sigma->0) = -416.33305277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12485 total energy-change (2. order) :-0.3024983E-01 (-0.1794928E-02) number of electron 674.0000010 magnetization 1.2083715 augmentation part 200.2113960 magnetization 1.2186447 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.189241 electrons x Angstroem Tr[quadrupol] -14342.867476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001048 eV added-field ion interaction 11.779180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85593E-01 rms(broyden)= 0.85591E-01 rms(prec ) = 0.92124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 22.3421 2.4966 2.4966 2.0456 2.0456 1.7179 1.7179 1.3327 1.3327 0.9512 0.9512 0.8123 0.8123 0.7324 0.7324 0.6480 0.6480 0.5541 0.5541 0.4511 0.1104 0.3735 0.2774 0.2774 0.3260 0.3059 0.2736 0.2553 0.2360 0.2468 0.2095 0.2010 0.1783 0.1783 0.1698 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.43045988 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403794.90041899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37243906 PAW double counting = 61493.24319608 -59871.83641800 entropy T*S EENTRO = -0.00152251 eigenvalues EBANDS = -2552.11585798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36373721 eV energy without entropy = -416.36221471 energy(sigma->0) = -416.36322971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11582 total energy-change (2. order) : 0.2671061E-01 (-0.8745114E-03) number of electron 674.0000010 magnetization 0.9560168 augmentation part 200.2120617 magnetization 0.9560541 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.188295 electrons x Angstroem Tr[quadrupol] -14342.464998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001037 eV added-field ion interaction 11.158492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68100E-01 rms(broyden)= 0.68100E-01 rms(prec ) = 0.70132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 22.6737 2.0503 2.0503 2.4850 2.2662 2.2662 1.7231 1.3292 1.3292 0.9869 0.9869 0.9255 0.7820 0.7820 0.6600 0.6600 0.6790 0.6041 0.6041 0.5034 0.1104 0.3905 0.3527 0.2774 0.2774 0.3138 0.2998 0.2721 0.2547 0.2360 0.2458 0.2095 0.2010 0.1783 0.1783 0.1702 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.80978179 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403783.98255933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38259134 PAW double counting = 61494.19307418 -59872.73285057 entropy T*S EENTRO = -0.00153413 eigenvalues EBANDS = -2562.44991513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33702660 eV energy without entropy = -416.33549247 energy(sigma->0) = -416.33651523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.1037567E+00 (-0.5596019E-03) number of electron 674.0000010 magnetization 0.6561436 augmentation part 200.2125888 magnetization 0.6722313 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.188625 electrons x Angstroem Tr[quadrupol] -14342.194069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001041 eV added-field ion interaction 11.178039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57588E-01 rms(broyden)= 0.57587E-01 rms(prec ) = 0.60949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 22.9158 2.9375 2.4685 2.4685 2.0700 2.0700 1.4008 1.4008 1.4691 1.0531 1.0531 0.8326 0.8326 0.8786 0.6776 0.6776 0.6228 0.6228 0.6285 0.5275 0.5275 0.1104 0.3626 0.2774 0.2774 0.3425 0.3086 0.2834 0.2668 0.2545 0.2360 0.2459 0.2095 0.2010 0.1783 0.1783 0.1700 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.82932512 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403775.47788160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27651592 PAW double counting = 61483.26679076 -59861.66038497 entropy T*S EENTRO = -0.00110987 eigenvalues EBANDS = -2571.11842390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44078330 eV energy without entropy = -416.43967343 energy(sigma->0) = -416.44041334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12043 total energy-change (2. order) :-0.1240817E+00 (-0.9459193E-03) number of electron 674.0000010 magnetization 0.4595956 augmentation part 200.2122963 magnetization 0.4931994 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.182677 electrons x Angstroem Tr[quadrupol] -14341.808182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000976 eV added-field ion interaction 10.825561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52371E-01 rms(broyden)= 0.52370E-01 rms(prec ) = 0.56710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 23.0257 3.9018 2.0807 2.0807 2.3402 2.3402 1.4726 1.4726 1.5469 1.1581 1.1581 0.8639 0.8639 0.7130 0.7130 0.6545 0.6545 0.7071 0.6534 0.6534 0.5097 0.1104 0.3895 0.3611 0.2774 0.2774 0.3256 0.3052 0.2743 0.2010 0.2095 0.2361 0.2545 0.2545 0.2462 0.1783 0.1783 0.1700 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.47691146 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403764.10933008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15004465 PAW double counting = 61473.08481349 -59851.30179178 entropy T*S EENTRO = -0.00031322 eigenvalues EBANDS = -2582.30958478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56486502 eV energy without entropy = -416.56455180 energy(sigma->0) = -416.56476061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12373 total energy-change (2. order) :-0.1045340E+00 (-0.1132227E-02) number of electron 674.0000010 magnetization 0.4273902 augmentation part 200.2108972 magnetization 0.4579896 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.166278 electrons x Angstroem Tr[quadrupol] -14341.276514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000809 eV added-field ion interaction 8.861508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42298E-01 rms(broyden)= 0.42298E-01 rms(prec ) = 0.48071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 23.0672 5.3689 2.0655 2.0655 2.2403 2.2403 1.9342 1.3684 1.3684 1.2569 1.2569 0.9469 0.9469 0.7772 0.7772 0.6873 0.6873 0.6979 0.6301 0.6301 0.5359 0.5051 0.1104 0.3607 0.3607 0.2774 0.2774 0.3077 0.3064 0.2750 0.2010 0.2095 0.2360 0.2555 0.2481 0.2461 0.1783 0.1783 0.1700 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.51302664 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403750.52606069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02816769 PAW double counting = 61474.11781106 -59852.24275665 entropy T*S EENTRO = -0.00038870 eigenvalues EBANDS = -2594.00358363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66939901 eV energy without entropy = -416.66901031 energy(sigma->0) = -416.66926945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11833 total energy-change (2. order) :-0.1107305E+00 (-0.6470511E-03) number of electron 674.0000010 magnetization 0.3214371 augmentation part 200.2080842 magnetization 0.3090386 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.153966 electrons x Angstroem Tr[quadrupol] -14340.970149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000694 eV added-field ion interaction 7.746002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33086E-01 rms(broyden)= 0.33085E-01 rms(prec ) = 0.38329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 23.2055 6.4810 2.4033 2.4033 2.0617 2.0617 2.0903 1.3695 1.3695 1.1983 1.1983 0.9878 0.9878 0.8035 0.8035 0.6858 0.6858 0.6913 0.6199 0.6199 0.5303 0.5303 0.1104 0.3786 0.3786 0.3531 0.2774 0.2774 0.3115 0.2995 0.2742 0.2010 0.2095 0.2548 0.2361 0.2476 0.2452 0.1783 0.1783 0.1700 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.39763610 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403742.23759555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89662655 PAW double counting = 61475.71000656 -59853.80300475 entropy T*S EENTRO = -0.00034487 eigenvalues EBANDS = -2601.18783885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78012956 eV energy without entropy = -416.77978469 energy(sigma->0) = -416.78001460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11069 total energy-change (2. order) :-0.7004701E-01 (-0.2273288E-03) number of electron 674.0000010 magnetization 0.1138233 augmentation part 200.2083562 magnetization 0.0949879 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.145713 electrons x Angstroem Tr[quadrupol] -14340.838848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000621 eV added-field ion interaction 6.896036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23633E-01 rms(broyden)= 0.23633E-01 rms(prec ) = 0.27017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 23.3684 7.5966 2.5469 2.5469 2.0614 2.0614 2.0842 1.3892 1.3892 1.2886 1.2886 1.0061 1.0061 0.8275 0.8275 0.7039 0.7039 0.7126 0.6476 0.6476 0.6412 0.6412 0.4885 0.1104 0.3939 0.3589 0.2774 0.2774 0.3272 0.3052 0.2939 0.2720 0.2010 0.2095 0.2552 0.2361 0.2470 0.2448 0.1783 0.1783 0.1700 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.54774176 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403738.88501474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80794808 PAW double counting = 61477.84999568 -59855.97662488 entropy T*S EENTRO = -0.00059754 eigenvalues EBANDS = -2603.63801019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85017657 eV energy without entropy = -416.84957904 energy(sigma->0) = -416.84997740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10822 total energy-change (2. order) :-0.6887441E-01 (-0.1214136E-03) number of electron 674.0000010 magnetization -0.0555789 augmentation part 200.2109594 magnetization -0.0491088 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.135065 electrons x Angstroem Tr[quadrupol] -14340.780916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000534 eV added-field ion interaction 5.989104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18851E-01 rms(broyden)= 0.18850E-01 rms(prec ) = 0.23404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 23.4593 9.1300 2.6463 2.6463 2.0619 2.0619 1.8622 1.4037 1.4037 1.5237 1.5237 1.0185 1.0185 0.8303 0.8303 0.7013 0.7013 0.7024 0.6952 0.6952 0.6686 0.6686 0.4841 0.4841 0.1104 0.3651 0.3651 0.2774 0.2774 0.3229 0.3047 0.2920 0.2720 0.2010 0.2095 0.2550 0.2361 0.2474 0.2445 0.1783 0.1783 0.1700 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.64089735 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403737.98432356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72663324 PAW double counting = 61481.35052266 -59859.54796492 entropy T*S EENTRO = -0.00089212 eigenvalues EBANDS = -2603.54830888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91905098 eV energy without entropy = -416.91815887 energy(sigma->0) = -416.91875361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11003 total energy-change (2. order) :-0.8311603E-01 (-0.9677144E-04) number of electron 674.0000010 magnetization -0.0688774 augmentation part 200.2130236 magnetization -0.0425574 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.123355 electrons x Angstroem Tr[quadrupol] -14340.737655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000445 eV added-field ion interaction 5.101824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13129E-01 rms(broyden)= 0.13128E-01 rms(prec ) = 0.15664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 23.3827 10.4606 2.5868 2.5868 2.0629 2.0629 2.0283 2.0283 1.4047 1.4047 1.2371 1.0210 1.0210 0.8311 0.8311 0.8193 0.8193 0.6946 0.6946 0.6373 0.6373 0.6314 0.6314 0.5050 0.1104 0.3801 0.2774 0.2774 0.3635 0.3485 0.3162 0.3024 0.2891 0.2707 0.2010 0.2095 0.2551 0.2361 0.2473 0.2445 0.1783 0.1783 0.1700 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.75370619 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403737.63810567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64346313 PAW double counting = 61483.04202925 -59861.27159366 entropy T*S EENTRO = -0.00095055 eigenvalues EBANDS = -2602.97510095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00216701 eV energy without entropy = -417.00121647 energy(sigma->0) = -417.00185016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10614 total energy-change (2. order) :-0.2738841E-01 (-0.3600301E-04) number of electron 674.0000010 magnetization -0.0548814 augmentation part 200.2131583 magnetization -0.0322844 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.116734 electrons x Angstroem Tr[quadrupol] -14340.727156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000399 eV added-field ion interaction 4.479676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93753E-02 rms(broyden)= 0.93748E-02 rms(prec ) = 0.98490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 23.3616 11.0121 2.7013 1.8628 1.8628 1.8606 1.8606 1.5877 1.4810 1.4810 0.8288 0.8288 0.8750 0.8750 0.6251 0.6251 0.5629 0.5629 0.6017 0.5596 0.4423 0.3968 0.3586 0.1482 0.3356 0.1662 0.1708 0.1794 0.1782 0.2002 0.2097 0.3149 0.3086 0.2977 0.2807 0.2717 0.2365 0.2539 0.2476 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13160410 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403738.07469907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62348841 PAW double counting = 61482.78722142 -59861.01225185 entropy T*S EENTRO = -0.00084091 eigenvalues EBANDS = -2601.92846278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02955542 eV energy without entropy = -417.02871451 energy(sigma->0) = -417.02927512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9667 total energy-change (2. order) :-0.6569432E-02 (-0.1246588E-04) number of electron 674.0000010 magnetization -0.0324101 augmentation part 200.2131757 magnetization -0.0127078 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.113662 electrons x Angstroem Tr[quadrupol] -14340.738429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction 4.361795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73306E-02 rms(broyden)= 0.73304E-02 rms(prec ) = 0.79809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 23.3415 11.2388 2.6661 1.8746 1.8746 1.8764 1.8764 1.5411 1.5411 1.3397 0.8284 0.8284 0.9088 0.9088 0.6777 0.6777 0.6332 0.6332 0.5896 0.5896 0.4826 0.1420 0.3904 0.3904 0.3582 0.1662 0.1707 0.1794 0.1782 0.1998 0.3231 0.3105 0.3105 0.3035 0.2097 0.2724 0.2593 0.2375 0.2445 0.2476 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.01374435 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403738.62060751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62144262 PAW double counting = 61483.30488252 -59861.54202605 entropy T*S EENTRO = -0.00084786 eigenvalues EBANDS = -2601.25709817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03612486 eV energy without entropy = -417.03527699 energy(sigma->0) = -417.03584223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8780 total energy-change (2. order) :-0.2242583E-02 (-0.7189194E-05) number of electron 674.0000010 magnetization 0.0026106 augmentation part 200.2133296 magnetization 0.0183141 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.108639 electrons x Angstroem Tr[quadrupol] -14340.741600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction 3.844886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49095E-02 rms(broyden)= 0.49092E-02 rms(prec ) = 0.56435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 23.1659 11.6465 2.6107 1.8385 1.8385 2.3180 1.6629 1.6629 1.3949 1.3065 1.3065 0.9011 0.9011 0.8329 0.8329 0.6159 0.6159 0.5907 0.5907 0.6214 0.5047 0.4255 0.4255 0.3539 0.3533 0.1657 0.1673 0.1743 0.1851 0.1851 0.1779 0.2093 0.3250 0.3167 0.3069 0.2994 0.2682 0.2384 0.2446 0.2477 0.2555 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.49686747 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403739.41983637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62291030 PAW double counting = 61483.18711410 -59861.43487672 entropy T*S EENTRO = -0.00088893 eigenvalues EBANDS = -2599.93404254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03836744 eV energy without entropy = -417.03747851 energy(sigma->0) = -417.03807113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8609 total energy-change (2. order) :-0.2868709E-02 (-0.6293427E-05) number of electron 674.0000010 magnetization 0.0148090 augmentation part 200.2126656 magnetization 0.0203780 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.103977 electrons x Angstroem Tr[quadrupol] -14340.769136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 3.679922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31989E-02 rms(broyden)= 0.31986E-02 rms(prec ) = 0.40156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 23.1029 11.8923 2.6170 1.8449 1.8449 2.4029 1.7062 1.7062 1.5475 1.5475 0.9458 0.9458 0.8526 0.8526 0.9175 0.9175 0.6496 0.6125 0.6125 0.5715 0.5715 0.5027 0.4060 0.4060 0.1488 0.3576 0.1662 0.1706 0.1789 0.1784 0.1979 0.2094 0.3314 0.3285 0.3013 0.3013 0.3042 0.2695 0.2369 0.2548 0.2539 0.2447 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.33193279 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403740.60649474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62578598 PAW double counting = 61482.79643065 -59861.05238975 entropy T*S EENTRO = -0.00093218 eigenvalues EBANDS = -2598.57995413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04123615 eV energy without entropy = -417.04030396 energy(sigma->0) = -417.04092542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7746 total energy-change (2. order) :-0.1711460E-02 (-0.2912043E-05) number of electron 674.0000010 magnetization 0.0147092 augmentation part 200.2120955 magnetization 0.0153816 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.100280 electrons x Angstroem Tr[quadrupol] -14340.772785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000294 eV added-field ion interaction 3.249881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28228E-02 rms(broyden)= 0.28225E-02 rms(prec ) = 0.36447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 23.1090 12.0480 2.7048 1.8429 1.8429 2.3360 1.9591 1.9591 1.5886 1.5886 1.0443 1.0443 0.9551 0.9551 0.8452 0.8452 0.6159 0.6159 0.6074 0.6074 0.6282 0.5055 0.4019 0.4019 0.1452 0.3730 0.3569 0.1662 0.1705 0.1788 0.1784 0.1986 0.2095 0.3218 0.3218 0.3089 0.2955 0.2955 0.2695 0.2369 0.2542 0.2532 0.2477 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.90191417 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403741.41224375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62827957 PAW double counting = 61482.03832932 -59860.29431298 entropy T*S EENTRO = -0.00094201 eigenvalues EBANDS = -2597.34835718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04294761 eV energy without entropy = -417.04200559 energy(sigma->0) = -417.04263360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7447 total energy-change (2. order) :-0.1587840E-02 (-0.2392219E-05) number of electron 674.0000010 magnetization -0.0073723 augmentation part 200.2117239 magnetization -0.0082224 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.096590 electrons x Angstroem Tr[quadrupol] -14340.776826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction 2.842086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24183E-02 rms(broyden)= 0.24181E-02 rms(prec ) = 0.32462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 15.7149 12.0921 2.5731 2.2054 2.2054 1.6018 1.6018 1.6704 1.2974 1.0770 0.8487 0.8487 0.8769 0.8769 0.7989 0.6428 0.5545 0.5545 0.5254 0.5254 0.4299 0.4299 0.1323 0.3803 0.3510 0.1661 0.1705 0.1783 0.1783 0.3271 0.2104 0.3084 0.2944 0.2772 0.2844 0.2633 0.2362 0.2508 0.2489 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.49414055 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403742.24717966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63084517 PAW double counting = 61481.08260821 -59859.33745061 entropy T*S EENTRO = -0.00094185 eigenvalues EBANDS = -2596.11094251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04453545 eV energy without entropy = -417.04359360 energy(sigma->0) = -417.04422150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6660 total energy-change (2. order) :-0.9769349E-03 (-0.1130028E-05) number of electron 674.0000010 magnetization -0.0108818 augmentation part 200.2114626 magnetization -0.0073950 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.094525 electrons x Angstroem Tr[quadrupol] -14340.776315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction 2.499305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15452E-02 rms(broyden)= 0.15448E-02 rms(prec ) = 0.18262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 15.7227 12.1754 2.7440 2.6246 1.6000 1.6000 1.8652 1.8652 1.6349 1.0922 0.8725 0.8725 0.8239 0.8239 0.8013 0.8013 0.5586 0.5586 0.5431 0.4703 0.4703 0.4163 0.4163 0.1300 0.3801 0.3468 0.1661 0.1704 0.1783 0.1783 0.3274 0.2104 0.3092 0.2942 0.2343 0.2772 0.2772 0.2633 0.2443 0.2490 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15137083 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403742.87924838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63339884 PAW double counting = 61480.69605756 -59858.94940559 entropy T*S EENTRO = -0.00092932 eigenvalues EBANDS = -2595.14114157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04551238 eV energy without entropy = -417.04458306 energy(sigma->0) = -417.04520261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6750 total energy-change (2. order) :-0.8407717E-03 (-0.8938943E-06) number of electron 674.0000010 magnetization -0.0138540 augmentation part 200.2111720 magnetization -0.0100279 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.092646 electrons x Angstroem Tr[quadrupol] -14340.745619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000251 eV added-field ion interaction 1.620352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10907E-02 rms(broyden)= 0.10902E-02 rms(prec ) = 0.11468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 15.8476 12.2317 2.9231 2.6278 1.6173 1.6173 2.0421 1.6980 1.6980 1.0758 0.9057 0.9057 0.8251 0.8251 0.9409 0.8954 0.6286 0.5234 0.5234 0.5478 0.5478 0.4360 0.4360 0.1290 0.3820 0.3569 0.3342 0.1661 0.1704 0.1780 0.1780 0.2107 0.3092 0.3047 0.2322 0.2870 0.2772 0.2729 0.2615 0.2445 0.2492 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27242782 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403743.44312357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63493679 PAW double counting = 61480.35980477 -59858.61378732 entropy T*S EENTRO = -0.00093573 eigenvalues EBANDS = -2593.70006116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04635315 eV energy without entropy = -417.04541743 energy(sigma->0) = -417.04604124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5743 total energy-change (2. order) :-0.3264100E-03 (-0.3276906E-06) number of electron 674.0000010 magnetization -0.0126422 augmentation part 200.2111239 magnetization -0.0080371 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.091996 electrons x Angstroem Tr[quadrupol] -14340.720457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000248 eV added-field ion interaction 1.060018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10358E-02 rms(broyden)= 0.10352E-02 rms(prec ) = 0.10791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 15.8806 12.2544 3.0805 2.6203 2.1506 1.6087 1.6087 1.7006 1.7006 1.1447 1.1447 0.9199 0.9199 0.8283 0.8283 0.8264 0.6913 0.5330 0.5330 0.5329 0.5329 0.4563 0.4563 0.1279 0.3939 0.3711 0.3525 0.1661 0.1704 0.1782 0.1782 0.2096 0.3227 0.3086 0.2317 0.2983 0.2771 0.2809 0.2636 0.2446 0.2549 0.2491 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71209797 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403743.65140086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63530133 PAW double counting = 61480.32986866 -59858.58478613 entropy T*S EENTRO = -0.00093448 eigenvalues EBANDS = -2592.93121131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04667956 eV energy without entropy = -417.04574509 energy(sigma->0) = -417.04636807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5398 total energy-change (2. order) :-0.1736490E-03 (-0.2094054E-06) number of electron 674.0000010 magnetization -0.0158805 augmentation part 200.2111397 magnetization -0.0115122 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.089908 electrons x Angstroem Tr[quadrupol] -14340.897493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 4.523240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17767E-02 rms(broyden)= 0.17764E-02 rms(prec ) = 0.24705E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 15.8567 12.2182 3.5391 2.6058 1.6031 1.6031 2.1510 1.8333 1.8333 1.1282 1.1282 0.9375 0.9375 0.9479 0.7921 0.7921 0.7414 0.5146 0.5146 0.5722 0.5722 0.5703 0.0535 0.4916 0.3982 0.3877 0.3690 0.1661 0.1700 0.1781 0.1781 0.3340 0.2092 0.3163 0.3072 0.2303 0.2923 0.2772 0.2811 0.2634 0.2529 0.2444 0.2461 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.17533086 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403743.77607220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63547978 PAW double counting = 61480.33556655 -59858.59109975 entropy T*S EENTRO = -0.00093775 eigenvalues EBANDS = -2596.26950594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04685321 eV energy without entropy = -417.04591546 energy(sigma->0) = -417.04654063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4260 total energy-change (2. order) :-0.2413523E-03 (-0.1398262E-06) number of electron 674.0000010 magnetization -0.0148014 augmentation part 200.2111850 magnetization -0.0100897 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.088546 electrons x Angstroem Tr[quadrupol] -14340.965045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction 5.775684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16170E-02 rms(broyden)= 0.16167E-02 rms(prec ) = 0.22608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 11.5881 9.8692 4.0064 2.6198 1.5914 1.5914 1.9825 1.9825 1.5039 1.0196 0.8061 0.8061 0.8323 0.8323 0.6810 0.6810 0.6347 0.6179 0.6179 0.0674 0.4794 0.4451 0.4451 0.3887 0.3779 0.1661 0.1699 0.1780 0.1780 0.3377 0.3286 0.3098 0.2924 0.2316 0.2805 0.2701 0.2528 0.2438 0.2438 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.42778203 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403743.88517482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63562127 PAW double counting = 61480.27524178 -59858.53100685 entropy T*S EENTRO = -0.00093530 eigenvalues EBANDS = -2597.41300792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04709456 eV energy without entropy = -417.04615926 energy(sigma->0) = -417.04678280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3586 total energy-change (2. order) :-0.6588072E-04 (-0.7167600E-07) number of electron 674.0000010 magnetization -0.0098968 augmentation part 200.2111416 magnetization -0.0054131 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.087962 electrons x Angstroem Tr[quadrupol] -14340.994574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000226 eV added-field ion interaction 6.262462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12580E-02 rms(broyden)= 0.12576E-02 rms(prec ) = 0.16987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2453 11.5517 10.0153 4.1588 2.6258 1.5701 1.5701 1.9825 1.9825 1.5102 1.1071 0.8131 0.8131 0.8426 0.8426 0.6824 0.6824 0.6521 0.6090 0.6090 0.5522 0.5522 0.0553 0.4154 0.4000 0.3930 0.1661 0.1699 0.1780 0.1780 0.3456 0.3456 0.3226 0.3098 0.2869 0.2804 0.2705 0.2316 0.2512 0.2482 0.2422 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.91456273 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.01715781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63605077 PAW double counting = 61480.28423014 -59858.54055276 entropy T*S EENTRO = -0.00093641 eigenvalues EBANDS = -2597.76774236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04716044 eV energy without entropy = -417.04622404 energy(sigma->0) = -417.04684831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4261 total energy-change (2. order) :-0.5861304E-04 (-0.1062249E-06) number of electron 674.0000010 magnetization -0.0048837 augmentation part 200.2111205 magnetization -0.0016409 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.088220 electrons x Angstroem Tr[quadrupol] -14340.996382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction 6.280853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63412E-03 rms(broyden)= 0.63319E-03 rms(prec ) = 0.66690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2315 11.4995 10.0994 4.1582 2.6271 1.6097 1.6097 2.0028 2.0028 1.5064 1.2073 0.7924 0.7924 0.8728 0.8728 0.7252 0.7252 0.6508 0.6508 0.6156 0.6156 0.0320 0.4992 0.4490 0.3916 0.3916 0.1661 0.1698 0.1779 0.1779 0.3405 0.3405 0.3229 0.3101 0.2309 0.2429 0.2442 0.2503 0.2503 0.2603 0.2714 0.2805 0.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.93295234 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.09710688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63638002 PAW double counting = 61480.28042122 -59858.53674371 entropy T*S EENTRO = -0.00093306 eigenvalues EBANDS = -2597.70657424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04721906 eV energy without entropy = -417.04628600 energy(sigma->0) = -417.04690804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3879 total energy-change (2. order) :-0.2685274E-04 (-0.6552785E-07) number of electron 674.0000010 magnetization -0.0039219 augmentation part 200.2111334 magnetization -0.0018601 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.088520 electrons x Angstroem Tr[quadrupol] -14340.995749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction 6.302229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81052E-03 rms(broyden)= 0.80984E-03 rms(prec ) = 0.11067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2229 11.5112 10.0893 4.1639 2.6292 1.6101 1.6101 2.1260 1.9660 1.4998 1.1972 0.9833 0.9416 0.7504 0.7504 0.8150 0.8150 0.6363 0.6363 0.6822 0.6456 0.0378 0.5267 0.3680 0.3680 0.4134 0.4134 0.3878 0.1661 0.1699 0.1776 0.1776 0.3500 0.3260 0.3106 0.2314 0.2898 0.2807 0.2726 0.2709 0.2516 0.2419 0.2476 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.95432647 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.10396507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63634476 PAW double counting = 61480.29071929 -59858.54691564 entropy T*S EENTRO = -0.00093195 eigenvalues EBANDS = -2597.72120902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04724591 eV energy without entropy = -417.04631396 energy(sigma->0) = -417.04693526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2631 total energy-change (2. order) :-0.4377249E-04 (-0.1397790E-07) number of electron 674.0000010 magnetization -0.0030958 augmentation part 200.2111520 magnetization -0.0013832 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.088537 electrons x Angstroem Tr[quadrupol] -14340.993235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction 6.303403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40078E-03 rms(broyden)= 0.39944E-03 rms(prec ) = 0.46345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2354 11.5003 10.3888 4.2941 2.6522 2.2228 1.6171 1.6171 1.9905 1.4631 1.4631 1.2625 0.7563 0.7563 0.9135 0.7961 0.7961 0.7287 0.7287 0.6342 0.6342 0.6365 0.0453 0.5338 0.3951 0.3951 0.4094 0.3925 0.3579 0.3579 0.1661 0.1699 0.1763 0.1776 0.3195 0.3129 0.2265 0.2878 0.2803 0.2706 0.2412 0.2451 0.2451 0.2512 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.95550033 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.08492072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63615309 PAW double counting = 61480.24477577 -59858.50043904 entropy T*S EENTRO = -0.00093143 eigenvalues EBANDS = -2597.74181294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04728968 eV energy without entropy = -417.04635825 energy(sigma->0) = -417.04697920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3575 total energy-change (2. order) :-0.9953078E-04 (-0.7139921E-07) number of electron 674.0000010 magnetization -0.0025639 augmentation part 200.2111472 magnetization -0.0012968 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.088756 electrons x Angstroem Tr[quadrupol] -14340.977463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction 6.054216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37221E-03 rms(broyden)= 0.37078E-03 rms(prec ) = 0.45294E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1368 12.1192 4.2716 4.2716 2.8466 2.1180 2.1180 1.1927 1.1927 1.3934 1.3934 1.0877 0.7061 0.7061 0.8526 0.0331 0.6919 0.6572 0.6572 0.5968 0.5968 0.4457 0.4457 0.4738 0.4033 0.1781 0.1698 0.1661 0.3754 0.3514 0.3210 0.3021 0.3059 0.2268 0.2838 0.2737 0.2615 0.2391 0.2523 0.2459 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.70631262 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.11095578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63614888 PAW double counting = 61480.19371791 -59858.44893655 entropy T*S EENTRO = -0.00093157 eigenvalues EBANDS = -2597.46712996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04738921 eV energy without entropy = -417.04645764 energy(sigma->0) = -417.04707869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3567 total energy-change (2. order) :-0.8768734E-04 (-0.5883461E-07) number of electron 674.0000010 magnetization -0.0038829 augmentation part 200.2111551 magnetization -0.0028756 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.089214 electrons x Angstroem Tr[quadrupol] -14340.947174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction 5.553033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46055E-03 rms(broyden)= 0.45940E-03 rms(prec ) = 0.61585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1415 12.2147 4.3931 4.3931 3.0354 2.1273 2.1273 1.2155 1.2155 1.4330 1.4330 1.1826 0.7157 0.7157 0.9307 0.7828 0.6666 0.6666 0.0329 0.6182 0.5304 0.5304 0.4654 0.4654 0.4098 0.3826 0.3826 0.1661 0.1698 0.1781 0.2015 0.3313 0.3098 0.3022 0.3022 0.2301 0.2792 0.2652 0.2562 0.2510 0.2456 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.20512723 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.08840046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63596712 PAW double counting = 61480.21104556 -59858.46599154 entropy T*S EENTRO = -0.00092903 eigenvalues EBANDS = -2596.98868103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04747690 eV energy without entropy = -417.04654787 energy(sigma->0) = -417.04716722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2893 total energy-change (2. order) :-0.6020549E-04 (-0.2821472E-07) number of electron 674.0000010 magnetization -0.0010396 augmentation part 200.2111629 magnetization 0.0001616 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.089371 electrons x Angstroem Tr[quadrupol] -14340.931401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction 5.296200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37821E-03 rms(broyden)= 0.37680E-03 rms(prec ) = 0.47495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1308 12.2190 4.1704 4.1704 3.2236 2.1108 2.1108 1.7526 1.3647 1.3647 1.1693 1.1693 1.1788 0.7054 0.7054 0.8540 0.6750 0.6750 0.0315 0.6233 0.5257 0.5257 0.4584 0.4584 0.4426 0.3952 0.3952 0.1698 0.1661 0.1782 0.1972 0.3369 0.3264 0.3074 0.2927 0.2416 0.2416 0.2580 0.2455 0.2474 0.2507 0.2850 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.94829359 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.08124037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63587377 PAW double counting = 61480.22581268 -59858.48075018 entropy T*S EENTRO = -0.00093050 eigenvalues EBANDS = -2596.73898135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04753711 eV energy without entropy = -417.04660661 energy(sigma->0) = -417.04722694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3128622E-04 (-0.2923886E-07) number of electron 674.0000010 magnetization -0.0004361 augmentation part 200.2111385 magnetization 0.0000378 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.089530 electrons x Angstroem Tr[quadrupol] -14340.916057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction 5.038495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22170E-03 rms(broyden)= 0.21928E-03 rms(prec ) = 0.30642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1427 12.3002 4.1259 4.1259 3.8511 2.0804 2.0804 1.9383 1.3731 1.3731 1.3351 1.3351 1.0880 0.6999 0.6999 0.8849 0.6915 0.6915 0.0286 0.6470 0.6002 0.5617 0.4887 0.4887 0.4776 0.4054 0.4054 0.3809 0.1661 0.1698 0.1791 0.1791 0.2131 0.3375 0.3266 0.3078 0.2994 0.2786 0.2709 0.2617 0.2396 0.2518 0.2457 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.69058785 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.08645342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63593382 PAW double counting = 61480.26556325 -59858.52056322 entropy T*S EENTRO = -0.00093122 eigenvalues EBANDS = -2596.47609070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04756839 eV energy without entropy = -417.04663717 energy(sigma->0) = -417.04725799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3005 total energy-change (2. order) :-0.4486007E-04 (-0.3071831E-07) number of electron 674.0000010 magnetization -0.0007359 augmentation part 200.2111214 magnetization -0.0005052 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.089713 electrons x Angstroem Tr[quadrupol] -14340.886797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction 4.513434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14524E-03 rms(broyden)= 0.14154E-03 rms(prec ) = 0.19511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 12.3375 4.4109 4.0580 4.0580 2.0740 2.0740 2.0574 1.4011 1.4011 1.3583 1.3583 1.0908 0.7053 0.7053 0.9407 0.8373 0.7305 0.0284 0.6206 0.6206 0.6210 0.4841 0.4841 0.4894 0.4146 0.4146 0.3864 0.3864 0.1661 0.1697 0.1789 0.1804 0.2094 0.3370 0.3269 0.3077 0.2971 0.2792 0.2695 0.2355 0.2569 0.2510 0.2458 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.16552550 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.08934564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63594181 PAW double counting = 61480.28594483 -59858.54107509 entropy T*S EENTRO = -0.00093179 eigenvalues EBANDS = -2595.94805810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04761325 eV energy without entropy = -417.04668146 energy(sigma->0) = -417.04730265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2696 total energy-change (2. order) :-0.2855480E-04 (-0.2085301E-07) number of electron 674.0000010 magnetization -0.0002344 augmentation part 200.2111159 magnetization 0.0000334 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.089800 electrons x Angstroem Tr[quadrupol] -14340.871844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 4.249877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93396E-04 rms(broyden)= 0.87521E-04 rms(prec ) = 0.10573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 11.8980 5.8187 4.0257 3.6846 2.3053 2.0221 1.8717 1.3949 1.2517 1.0600 0.9117 0.9117 0.6754 0.6754 0.7699 0.0280 0.6671 0.6143 0.5992 0.4701 0.4701 0.4471 0.4177 0.4012 0.4012 0.1661 0.1785 0.1697 0.3467 0.3158 0.3158 0.3049 0.2213 0.2810 0.2747 0.2650 0.2533 0.2533 0.2434 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.90196797 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.08594174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63590526 PAW double counting = 61480.28997514 -59858.54520568 entropy T*S EENTRO = -0.00093192 eigenvalues EBANDS = -2595.68779609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04764181 eV energy without entropy = -417.04670989 energy(sigma->0) = -417.04733117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2646 total energy-change (2. order) :-0.1801150E-04 (-0.1582529E-07) number of electron 674.0000010 magnetization -0.0002296 augmentation part 200.2111095 magnetization -0.0001212 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.090145 electrons x Angstroem Tr[quadrupol] -14340.720914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 1.307657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20923E-03 rms(broyden)= 0.20667E-03 rms(prec ) = 0.29995E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 11.9084 5.8544 4.5463 3.5826 2.3158 2.0240 1.8812 1.5162 1.2240 1.2240 0.9407 0.9407 0.6776 0.6776 0.7395 0.7395 0.6237 0.6237 0.0264 0.4681 0.4681 0.4566 0.4566 0.3997 0.3997 0.1661 0.1782 0.1697 0.3564 0.3338 0.3338 0.3199 0.3030 0.2210 0.2817 0.2732 0.2646 0.2424 0.2514 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95974663 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.08589190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63590556 PAW double counting = 61480.28269988 -59858.53797801 entropy T*S EENTRO = -0.00093169 eigenvalues EBANDS = -2592.74559554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04765982 eV energy without entropy = -417.04672813 energy(sigma->0) = -417.04734926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2604 total energy-change (2. order) :-0.1291763E-04 (-0.1653288E-07) number of electron 674.0000010 magnetization -0.0007009 augmentation part 200.2111067 magnetization -0.0006223 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.090025 electrons x Angstroem Tr[quadrupol] -14340.679248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 0.500105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15623E-03 rms(broyden)= 0.15277E-03 rms(prec ) = 0.22134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2277 12.0135 7.1399 4.3400 3.5899 2.6470 2.0412 1.8986 1.9467 1.2069 1.2069 1.0099 1.0099 0.6639 0.6639 0.7559 0.7559 0.0224 0.6717 0.6187 0.5653 0.4894 0.4894 0.4387 0.4387 0.4185 0.4108 0.1661 0.1782 0.1697 0.3492 0.3147 0.3147 0.3137 0.2187 0.2814 0.2814 0.2711 0.2671 0.2414 0.2496 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15219534 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.07935719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63586513 PAW double counting = 61480.26929875 -59858.52457979 entropy T*S EENTRO = -0.00093283 eigenvalues EBANDS = -2591.94454740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04767274 eV energy without entropy = -417.04673991 energy(sigma->0) = -417.04736179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.1045140E-04 (-0.1622017E-07) number of electron 674.0000010 magnetization -0.0009535 augmentation part 200.2111126 magnetization -0.0008027 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.089969 electrons x Angstroem Tr[quadrupol] -14340.665190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 0.231360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16519E-03 rms(broyden)= 0.16194E-03 rms(prec ) = 0.23869E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2433 12.1282 7.9039 4.3876 3.5763 2.8739 2.0529 1.9779 1.8853 1.2612 1.2612 1.1289 0.8943 0.6888 0.6888 0.7827 0.7827 0.7373 0.0250 0.6276 0.6131 0.5221 0.4783 0.4783 0.4139 0.4139 0.4046 0.3843 0.1661 0.1784 0.1697 0.3484 0.3148 0.3148 0.3064 0.2221 0.2811 0.2811 0.2694 0.2372 0.2577 0.2496 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88345050 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.07467127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63582297 PAW double counting = 61480.25927109 -59858.51458433 entropy T*S EENTRO = -0.00093274 eigenvalues EBANDS = -2591.68042465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04768319 eV energy without entropy = -417.04675044 energy(sigma->0) = -417.04737227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2320 total energy-change (2. order) :-0.3790024E-05 (-0.6711854E-08) number of electron 674.0000010 magnetization -0.0009535 augmentation part 200.2111126 magnetization -0.0008027 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.089972 electrons x Angstroem Tr[quadrupol] -14340.665044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 0.231368 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88345867 Ewald energy TEWEN = 353886.49375193 -Hartree energ DENC = -403744.07422349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63581599 PAW double counting = 61480.25779672 -59858.51310024 entropy T*S EENTRO = -0.00093259 eigenvalues EBANDS = -2591.68088729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04768698 eV energy without entropy = -417.04675439 energy(sigma->0) = -417.04737612 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9536 2 -73.9444 3 -73.9472 4 -73.9575 5 -73.9521 6 -73.9559 7 -73.9510 8 -73.9535 9 -73.9636 10 -73.9437 11 -73.9544 12 -73.9417 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N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72038 E6 (eV) : -19.9454 E8 (eV) : -17.7750 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389348.10187388832.57373************ -345.30286 -216.16056 -36.66296 Hartree399581.26539399180.84789************ -237.22523 -177.42795 15.21734 E(xc) -2990.95417 -2991.26378 -3009.23002 -0.42840 -0.17906 -0.26760 Local ************************807161.69426 560.22830 392.39313 12.01401 n-local 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-.173E+02 -.336E-05 -.213E-04 0.109E-02 ----------------------------------------------------------------------------------------------- -.655E+02 -.223E+02 0.195E+02 0.171E-12 0.199E-12 0.682E-11 0.655E+02 0.223E+02 -.193E+02 0.683E-04 -.171E-03 -.248E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00129 6.36579 0.02020 0.000779 -0.002171 -0.004619 9.61830 8.76673 0.01699 -0.000358 0.000328 0.000960 8.23192 6.36673 0.02045 0.000715 -0.001554 -0.008537 6.84407 8.76695 0.02795 0.002876 -0.000950 -0.003472 12.38627 3.96446 0.02108 0.002401 -0.000821 -0.002668 11.00318 1.56234 0.03111 0.001065 0.000536 -0.002266 9.61737 3.96450 0.02318 0.000396 -0.000831 -0.007572 2.68781 1.56512 0.01939 0.000988 -0.002179 -0.009528 15.15978 8.76639 0.03316 0.003629 -0.000276 0.001371 13.77164 6.36752 0.01735 0.003358 -0.001679 -0.001167 12.38668 8.76619 0.02403 0.002519 0.000362 0.003284 5.45868 6.36636 0.01739 0.003661 -0.000845 -0.004145 8.23043 1.56275 0.02709 0.001909 0.001733 -0.002746 6.84636 3.96386 0.02137 0.001955 0.000694 -0.004094 5.45955 1.56311 0.02494 0.000711 -0.001980 -0.009175 4.07281 3.96412 0.01553 0.001236 0.001039 -0.008475 12.38698 7.16062 2.31740 0.000619 -0.001837 -0.005732 11.00230 4.75693 2.31790 -0.004251 0.000210 0.000349 9.61705 7.16402 2.31484 -0.002766 -0.001374 -0.005074 13.77309 4.75973 2.30699 0.003673 -0.001606 -0.002719 11.00245 9.56043 2.32368 -0.000897 0.000997 -0.004742 4.07471 2.36001 2.31573 -0.006052 -0.001141 -0.014394 8.23354 9.56495 2.31475 -0.003591 -0.010716 0.006437 12.39157 2.35624 2.32150 -0.000971 0.000367 -0.004801 8.23086 4.76026 2.31399 -0.004577 0.004235 0.003424 6.84277 7.16076 2.31651 0.002774 -0.003373 0.006461 5.45789 4.75879 2.30772 0.002525 0.003319 -0.002564 15.16012 7.15834 2.31883 0.004563 -0.000384 0.000933 9.61877 2.35475 2.32217 0.000968 0.003938 0.002238 13.77279 9.55989 2.32711 0.002743 -0.001088 -0.000374 6.84471 2.35824 2.32119 -0.001677 0.000201 -0.011030 16.54653 9.55300 2.33676 0.002763 -0.002895 -0.001819 5.45991 3.15082 4.57001 0.000754 -0.001202 -0.022282 4.06855 5.55152 4.55515 0.001733 0.000258 0.003001 2.68103 3.15088 4.57014 -0.009137 -0.001155 -0.012009 12.38261 5.54957 4.56754 -0.003625 -0.000044 -0.011057 6.84578 0.75545 4.58582 0.002234 0.001475 -0.010473 11.00103 7.95544 4.58019 0.002623 -0.002438 -0.010761 4.07145 0.75681 4.58049 -0.003906 -0.007055 -0.008897 13.77264 7.96026 4.57763 -0.000792 -0.000502 -0.003664 9.61842 5.55236 4.56917 -0.012359 -0.002935 0.011626 8.23941 3.15049 4.57225 -0.004181 0.003365 -0.000052 6.84388 5.55425 4.56239 -0.006327 -0.004231 0.013955 11.00156 3.14643 4.58129 -0.012935 0.011709 0.002386 8.22992 7.96534 4.56751 0.000667 -0.024707 0.014734 1.29825 0.75230 4.58587 -0.003927 -0.005390 -0.010389 5.45827 7.94524 4.59748 -0.001024 -0.010312 0.009862 9.61763 0.75052 4.59107 -0.000103 0.000383 -0.008824 6.85029 3.93403 6.84760 -0.001873 -0.020428 0.001819 5.45563 1.54307 6.88249 0.003753 -0.002850 -0.019275 4.05108 3.93108 6.83398 0.006616 -0.018455 -0.023308 8.22937 1.54625 6.88925 -0.000583 0.001728 -0.000352 5.45185 6.33902 6.86424 -0.004558 -0.019076 0.031254 15.15198 8.75197 6.89251 -0.001881 0.000146 -0.012597 13.75120 6.35595 6.84076 -0.009149 -0.005839 -0.010558 12.38254 8.75357 6.88515 -0.005873 0.004096 -0.015916 2.67796 1.54217 6.88253 -0.001131 -0.007152 -0.020806 12.37556 3.94724 6.87562 -0.009190 -0.002154 -0.016139 10.99636 1.54742 6.89137 -0.004053 0.004498 -0.022994 9.61667 3.94750 6.88536 -0.027178 0.005370 0.075425 9.61366 8.75250 6.87856 -0.003988 -0.013999 -0.012994 8.24040 6.35709 6.84562 0.003912 0.006506 -0.029701 6.84616 8.75260 6.88474 -0.002753 -0.017214 -0.011527 10.99886 6.35182 6.87652 -0.014989 -0.009427 -0.009047 8.41821 3.44632 9.61025 0.330439 -1.077869 0.489837 8.20741 5.28788 8.87130 0.354444 -0.166321 0.381549 5.52292 4.88436 9.62054 -0.092694 0.063335 0.102623 4.71940 6.20204 9.59911 -0.133034 0.001274 0.086475 7.68103 5.42244 9.72383 -0.341322 0.539685 0.153306 4.74734 5.31694 9.18815 0.145466 0.197163 0.071939 8.54649 3.28198 10.59718 -0.474617 0.368267 -1.077000 6.35406 4.43499 11.43323 0.691058 -0.413388 -0.074874 7.78994 4.62056 11.17556 -0.380203 0.644626 0.101960 ----------------------------------------------------------------------------------- total drift: -0.000349 -0.000121 -0.004541 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7680663114 eV energy without entropy= -454.7671337249 energy(sigma->0) = -454.76775545 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.836 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.837 44 0.365 0.273 7.199 7.838 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.831 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.215 7.807 50 0.375 0.214 7.204 7.792 51 0.368 0.213 7.211 7.791 52 0.376 0.216 7.202 7.793 53 0.360 0.216 7.202 7.779 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.214 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.219 7.205 7.801 61 0.376 0.215 7.202 7.792 62 0.380 0.222 7.213 7.815 63 0.374 0.212 7.205 7.791 64 0.375 0.215 7.202 7.793 65 1.127 0.613 0.340 2.080 66 1.114 0.651 0.322 2.087 67 1.147 0.642 0.345 2.134 68 1.175 0.625 0.351 2.151 69 0.150 0.636 0.000 0.786 70 0.148 0.639 0.000 0.786 71 0.152 0.628 0.000 0.780 72 0.154 0.625 0.000 0.779 73 0.523 0.667 0.097 1.287 -------------------------------------------------- tot 29.37 21.33 462.29 512.99 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): 6090.562 User time (sec): 4862.078 System time (sec): 1228.484 Elapsed time (sec): 6093.243 Maximum memory used (kb): 212692. Average memory used (kb): N/A Minor page faults: 211062 Major page faults: 8 Voluntary context switches: 3384