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 22:12:33 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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 20 2.79 18 2.79 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 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 16 2.77 10 2.77 3 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 39 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 20 2.77 23 2.77 24 2.77 21 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 18 2.77 46 2.77 22 2.77 29 2.78 32 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 27 2.77 18 2.77 42 2.77 26 2.77 29 2.77 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 47 2.78 23 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 28 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 2.76 20 2.77 32 2.77 40 2.77 26 2.77 27 2.77 17 2.77 30 2.77 47 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 31 2.77 18 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 17 2.77 31 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 25 2.77 30 2.77 27 2.77 21 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.329 0.158- 22 2.76 49 2.76 31 2.76 37 2.77 39 2.77 43 2.77 42 2.77 34 2.77 35 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 47 2.78 40 2.78 43 2.78 53 2.78 51 2.80 55 2.80 35 0.078 0.329 0.158- 24 2.76 22 2.77 39 2.77 44 2.77 51 2.77 34 2.77 46 2.77 36 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 38 2.77 21 2.77 39 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 40 2.77 45 2.77 41 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 21 2.77 33 2.77 22 2.77 46 2.77 37 2.77 38 2.77 23 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.76 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 37 2.77 44 2.77 25 2.77 33 2.77 41 2.77 43 2.78 49 2.78 60 2.79 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.75 33 2.77 47 2.77 41 2.78 42 2.78 34 2.78 62 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 2.77 42 2.77 36 2.77 60 2.77 18 2.78 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 62 2.75 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77 43 2.79 41 2.79 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.80 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77 34 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.77 42 2.78 53 2.78 51 2.79 60 2.79 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.78 49 2.79 33 2.79 53 2.79 34 2.80 52 0.662 0.161 0.237- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 34 2.78 49 2.78 55 2.79 51 2.79 43 2.79 62 2.79 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.77 40 2.78 36 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.77 52 2.77 57 2.77 54 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.411 0.236- 58 2.75 59 2.76 64 2.77 66 2.77 44 2.77 52 2.78 42 2.79 49 2.79 41 2.80 62 2.81 61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.13 61 2.74 45 2.75 64 2.75 41 2.76 63 2.76 43 2.78 53 2.79 60 2.81 49 2.82 63 0.161 0.912 0.237- 62 2.76 57 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.532 0.418 0.322- 69 0.99 66 1.56 66 0.456 0.565 0.299- 69 1.00 65 1.56 62 2.13 49 2.73 60 2.77 67 0.248 0.508 0.329- 70 0.99 68 1.54 68 0.104 0.640 0.328- 70 0.98 67 1.54 69 0.438 0.497 0.316- 65 0.99 66 1.00 70 0.151 0.542 0.319- 68 0.98 67 0.99 71 0.599 0.354 0.382- 72 0.343 0.483 0.394- 73 0.482 0.435 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660897610 0.663037730 0.000633390 0.411098670 0.913012910 0.000525620 0.411012280 0.663097620 0.000541680 0.160823150 0.913089380 0.000791970 0.910941900 0.412889250 0.000666660 0.911214930 0.162694370 0.001011330 0.661130590 0.412853670 0.000673770 0.161061600 0.163096600 0.000778900 0.910923180 0.913008900 0.000965460 0.910637880 0.663168910 0.000526590 0.660906500 0.912904770 0.000757170 0.160855230 0.663070210 0.000466160 0.661103540 0.162677210 0.000874020 0.411166780 0.412786290 0.000582790 0.411103180 0.162798310 0.000900110 0.161017110 0.412847210 0.000546740 0.744507440 0.745850020 0.079748500 0.744850910 0.495596380 0.079618740 0.494588190 0.746170370 0.079551090 0.994597200 0.495851120 0.079449550 0.494683350 0.995819670 0.079930620 0.244932520 0.246238570 0.079947070 0.244620090 0.996408240 0.079595120 0.995072690 0.245839500 0.079943150 0.494662330 0.495811940 0.079390160 0.244435590 0.745913040 0.079468090 0.244610440 0.495770240 0.079333080 0.994571480 0.745691140 0.079631780 0.744865570 0.245517800 0.079829490 0.744488630 0.995797990 0.080019190 0.494644780 0.245871110 0.079860340 0.994857630 0.995440520 0.080213670 0.328568690 0.328715500 0.157560930 0.077851250 0.578566080 0.156718350 0.078259420 0.328605230 0.157592460 0.828034810 0.578290420 0.157213510 0.578106060 0.078878760 0.157845040 0.577988460 0.828999480 0.157588910 0.327920580 0.079209250 0.157703460 0.827791150 0.829380610 0.157470120 0.578817630 0.578584790 0.156875540 0.578865880 0.328383400 0.157149010 0.328320760 0.578785840 0.156509050 0.829131410 0.327757240 0.157387020 0.327104350 0.830797890 0.156753940 0.078033740 0.078950200 0.157791250 0.078154600 0.828757710 0.157625680 0.828305550 0.078655860 0.157900740 0.411762160 0.411081830 0.235319600 0.411711030 0.160949280 0.237027150 0.160076180 0.411441150 0.235778650 0.661883340 0.161472240 0.236953760 0.160971950 0.662641840 0.235034890 0.911054530 0.912001230 0.237131500 0.909505610 0.662708350 0.235545860 0.661149900 0.912147670 0.236999030 0.161329910 0.161291470 0.236988730 0.910983070 0.411705090 0.236669630 0.911537110 0.161512310 0.237119500 0.663510970 0.411276440 0.235638400 0.411339530 0.912437020 0.236748110 0.411576180 0.665545650 0.233921440 0.161492180 0.912355530 0.236846970 0.661463730 0.662096960 0.236614480 0.532279780 0.417719290 0.321899340 0.455776540 0.565336670 0.299153520 0.248206400 0.507773670 0.328510340 0.103520210 0.640215020 0.327850320 0.437904520 0.497343110 0.316079570 0.150806860 0.541644660 0.319434070 0.598623950 0.353932040 0.381629930 0.343407290 0.483129830 0.393878560 0.482153910 0.434621820 0.412551050 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66089761 0.66303773 0.00063339 0.41109867 0.91301291 0.00052562 0.41101228 0.66309762 0.00054168 0.16082315 0.91308938 0.00079197 0.91094190 0.41288925 0.00066666 0.91121493 0.16269437 0.00101133 0.66113059 0.41285367 0.00067377 0.16106160 0.16309660 0.00077890 0.91092318 0.91300890 0.00096546 0.91063788 0.66316891 0.00052659 0.66090650 0.91290477 0.00075717 0.16085523 0.66307021 0.00046616 0.66110354 0.16267721 0.00087402 0.41116678 0.41278629 0.00058279 0.41110318 0.16279831 0.00090011 0.16101711 0.41284721 0.00054674 0.74450744 0.74585002 0.07974850 0.74485091 0.49559638 0.07961874 0.49458819 0.74617037 0.07955109 0.99459720 0.49585112 0.07944955 0.49468335 0.99581967 0.07993062 0.24493252 0.24623857 0.07994707 0.24462009 0.99640824 0.07959512 0.99507269 0.24583950 0.07994315 0.49466233 0.49581194 0.07939016 0.24443559 0.74591304 0.07946809 0.24461044 0.49577024 0.07933308 0.99457148 0.74569114 0.07963178 0.74486557 0.24551780 0.07982949 0.74448863 0.99579799 0.08001919 0.49464478 0.24587111 0.07986034 0.99485763 0.99544052 0.08021367 0.32856869 0.32871550 0.15756093 0.07785125 0.57856608 0.15671835 0.07825942 0.32860523 0.15759246 0.82803481 0.57829042 0.15721351 0.57810606 0.07887876 0.15784504 0.57798846 0.82899948 0.15758891 0.32792058 0.07920925 0.15770346 0.82779115 0.82938061 0.15747012 0.57881763 0.57858479 0.15687554 0.57886588 0.32838340 0.15714901 0.32832076 0.57878584 0.15650905 0.82913141 0.32775724 0.15738702 0.32710435 0.83079789 0.15675394 0.07803374 0.07895020 0.15779125 0.07815460 0.82875771 0.15762568 0.82830555 0.07865586 0.15790074 0.41176216 0.41108183 0.23531960 0.41171103 0.16094928 0.23702715 0.16007618 0.41144115 0.23577865 0.66188334 0.16147224 0.23695376 0.16097195 0.66264184 0.23503489 0.91105453 0.91200123 0.23713150 0.90950561 0.66270835 0.23554586 0.66114990 0.91214767 0.23699903 0.16132991 0.16129147 0.23698873 0.91098307 0.41170509 0.23666963 0.91153711 0.16151231 0.23711950 0.66351097 0.41127644 0.23563840 0.41133953 0.91243702 0.23674811 0.41157618 0.66554565 0.23392144 0.16149218 0.91235553 0.23684697 0.66146373 0.66209696 0.23661448 0.53227978 0.41771929 0.32189934 0.45577654 0.56533667 0.29915352 0.24820640 0.50777367 0.32851034 0.10352021 0.64021502 0.32785032 0.43790452 0.49734311 0.31607957 0.15080686 0.54164466 0.31943407 0.59862395 0.35393204 0.38162993 0.34340729 0.48312983 0.39387856 0.48215391 0.43462182 0.41255105 position of ions in cartesian coordinates (Angst): 11.00282111 6.36618093 0.01840151 9.61905019 8.76632673 0.01527053 8.23269967 6.36675596 0.01573711 6.84469466 8.76706096 0.02300864 12.38835152 3.96437118 0.01936808 11.00443596 1.56211592 0.02938158 9.61852150 3.96402956 0.01957464 2.68979143 1.56597795 0.02262892 15.16053187 8.76628822 0.02804894 13.77239347 6.36744046 0.01529871 12.38804493 8.76528842 0.02199761 5.45908175 6.36649278 0.01354307 8.23138109 1.56195116 0.02539239 6.84682444 3.96338261 0.01693146 5.46032364 1.56311391 0.02615037 4.07377800 3.96396753 0.01588412 12.38886059 7.16130615 2.31688626 11.00540025 4.75848670 2.31311642 9.61980692 7.16438200 2.31115103 13.77572431 4.76093260 2.30820105 11.00478018 9.56139885 2.32217729 4.08055315 2.36426860 2.32265520 8.23561675 9.56705003 2.31243021 12.39506929 2.36043692 2.32254132 8.23277966 4.76055641 2.30647562 6.84496380 7.16191123 2.30873968 5.46024842 4.76015603 2.30481731 15.16041462 7.15978065 2.31349527 9.61926487 2.35734810 2.31923922 13.77422593 9.56119069 2.32475046 6.84705078 2.36074042 2.32013549 16.54806015 9.55775843 2.33040057 5.46502560 3.15617385 4.57752503 4.07038065 5.55512330 4.55304604 2.68926070 3.15511509 4.57844105 12.38606197 5.55247654 4.56743164 6.84666395 0.75735729 4.58577911 11.00361627 7.95966872 4.57833791 4.07471484 0.76053050 4.58166587 13.77526626 7.96332815 4.57488678 9.62464807 5.55530294 4.55761279 8.23820431 3.15298518 4.56555776 6.84852906 5.55723333 4.54696537 11.00940190 3.14697308 4.57247252 8.23205885 7.97693622 4.55408002 1.30280863 0.75804322 4.58421638 5.46066846 7.95734735 4.57940617 9.61936482 0.75521711 4.58739733 6.84397678 3.94701717 6.83660193 5.45681281 1.54536038 6.88621037 4.05555158 3.95046719 6.84993844 8.23334697 1.55038160 6.88407822 5.45800117 6.36237977 6.82833042 15.15640216 8.75661304 6.88924199 13.75728702 6.36301837 6.84317533 12.38654653 8.75801909 6.88539342 2.68275951 1.54864593 6.88509418 12.38224364 3.95300142 6.87582356 11.00145525 1.55076633 6.88889336 9.63616924 3.94888573 6.84586384 9.61852817 8.76079730 6.87810359 8.25252210 6.39026081 6.79598201 6.84804407 8.76001487 6.88097571 11.00388252 6.35714809 6.87422132 8.21693789 4.01074698 9.35195219 8.18706364 5.42810064 8.69113126 5.56665688 4.87540740 9.54401768 4.69671759 6.14704784 9.52484251 7.61199951 4.77525799 9.18287384 4.67456012 5.20062094 9.28033015 8.59888762 3.39829138 11.08726989 6.48552766 4.63878867 11.44312213 7.75489574 4.17303724 11.98560300 -------------------------------------------------------------------------------------------------------- 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 4619 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4224419E+04 (-0.2538335E+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 241, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14418.515528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65432653 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403510.88511775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68673582 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00127929 eigenvalues EBANDS = 2468.23793885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.41863389 eV energy without entropy = 4224.41735460 energy(sigma->0) = 4224.41820746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4328274E+04 (-0.3922934E+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 241, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14418.515528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65432653 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403510.88511775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68673582 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00133338 eigenvalues EBANDS = -1860.03649609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.85574695 eV energy without entropy = -103.85708034 energy(sigma->0) = -103.85619141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3234530E+03 (-0.3021150E+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 241, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14418.515528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65432653 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403510.88511775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68673582 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00942271 eigenvalues EBANDS = -2183.49759870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.30876023 eV energy without entropy = -427.31818294 energy(sigma->0) = -427.31190114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.8507032E+01 (-0.8409500E+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 241, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14418.515528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002034 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65432653 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403510.88511775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68673582 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01092503 eigenvalues EBANDS = -2192.00613296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.81579219 eV energy without entropy = -435.82671721 energy(sigma->0) = -435.81943386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2886760E+00 (-0.2879007E+00) number of electron 674.0000009 magnetization 69.8729956 augmentation part 188.3421169 magnetization 53.6133672 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem Tr[quadrupol] -14418.515528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99346E+01 rms(broyden)= 0.99342E+01 rms(prec ) = 0.10011E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65432653 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403510.88511775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68673582 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01101657 eigenvalues EBANDS = -2192.29490047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.10446815 eV energy without entropy = -436.11548472 energy(sigma->0) = -436.10814034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9713 total energy-change (2. order) : 0.4698018E+02 (-0.1122107E+02) number of electron 674.0000009 magnetization 67.2284570 augmentation part 199.3512140 magnetization 50.4622606 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.804339 electrons x Angstroem Tr[quadrupol] -14406.028334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018927 eV added-field ion interaction 11.580368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73522E+01 rms(broyden)= 0.73515E+01 rms(prec ) = 0.79039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8868 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.21373372 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -402682.59678169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18220874 PAW double counting = 52060.77364677 -50352.75183433 entropy T*S EENTRO = 0.01063931 eigenvalues EBANDS = -2899.82745250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12429255 eV energy without entropy = -389.13493186 energy(sigma->0) = -389.12783899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11330 total energy-change (2. order) :-0.4225782E+03 (-0.4461010E+02) number of electron 674.0000008 magnetization 65.7333157 augmentation part 181.1786856 magnetization 46.3047183 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.534488 electrons x Angstroem Tr[quadrupol] -14411.460934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.249199 eV added-field ion interaction -347.534402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15032E+02 rms(broyden)= 0.15032E+02 rms(prec ) = 0.20366E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5933 1.0423 0.1443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1004.86869089 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403466.05532423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.41714148 PAW double counting = 55862.67474574 -54186.54032073 entropy T*S EENTRO = 0.00179489 eigenvalues EBANDS = -2138.94075343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -811.70247795 eV energy without entropy = -811.70427283 energy(sigma->0) = -811.70307624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10031 total energy-change (2. order) : 0.3145413E+03 (-0.1159667E+02) number of electron 674.0000009 magnetization 62.8541759 augmentation part 195.7990720 magnetization 50.7449171 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.339287 electrons x Angstroem Tr[quadrupol] -14419.766051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.160094 eV added-field ion interaction 103.475395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91410E+01 rms(broyden)= 0.91407E+01 rms(prec ) = 0.10259E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6203 1.3804 0.3225 0.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1456.96759348 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403199.43275179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31768808 PAW double counting = 57785.52411478 -56133.78183961 entropy T*S EENTRO = -0.00740907 eigenvalues EBANDS = -2518.62013156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.16118825 eV energy without entropy = -497.15377918 energy(sigma->0) = -497.15871856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.7551911E+02 (-0.6562816E+01) number of electron 674.0000009 magnetization 60.2089725 augmentation part 200.4925062 magnetization 49.9474149 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.329775 electrons x Angstroem Tr[quadrupol] -14397.078554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003182 eV added-field ion interaction -11.635393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58623E+01 rms(broyden)= 0.58621E+01 rms(prec ) = 0.78370E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7109 1.6799 0.6772 0.3671 0.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.01371774 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -402569.05462768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.83979437 PAW double counting = 60618.51872001 -58997.40581253 entropy T*S EENTRO = -0.01007008 eigenvalues EBANDS = -2932.41535123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.64208196 eV energy without entropy = -421.63201188 energy(sigma->0) = -421.63872527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10355 total energy-change (2. order) : 0.2352518E+02 (-0.4129549E+01) number of electron 674.0000009 magnetization 58.2918881 augmentation part 199.5334683 magnetization 44.3182062 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.895957 electrons x Angstroem Tr[quadrupol] -14429.775960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.245354 eV added-field ion interaction -102.177525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44193E+01 rms(broyden)= 0.44187E+01 rms(prec ) = 0.65246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7029 1.7885 0.6324 0.6324 0.3383 0.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1251.22941354 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403370.45486944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54470137 PAW double counting = 61135.66724713 -59507.32832618 entropy T*S EENTRO = -0.00989512 eigenvalues EBANDS = -2026.63671718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.11689844 eV energy without entropy = -398.10700332 energy(sigma->0) = -398.11360006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10402 total energy-change (2. order) : 0.9625753E+01 (-0.2594774E+01) number of electron 674.0000009 magnetization 56.6928480 augmentation part 199.2727722 magnetization 40.2150623 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.285487 electrons x Angstroem Tr[quadrupol] -14444.501926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048344 eV added-field ion interaction -56.861866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45871E+01 rms(broyden)= 0.45869E+01 rms(prec ) = 0.57477E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6679 2.0729 0.6708 0.4590 0.4590 0.1242 0.2215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.74208262 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403636.50989101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.84023275 PAW double counting = 61581.48123365 -59954.34689077 entropy T*S EENTRO = -0.01454565 eigenvalues EBANDS = -1798.55491458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.49114555 eV energy without entropy = -388.47659990 energy(sigma->0) = -388.48629700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10021 total energy-change (2. order) : 0.1514081E+02 (-0.8000887E+00) number of electron 674.0000009 magnetization 55.6013777 augmentation part 200.3436520 magnetization 38.9942251 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.584240 electrons x Angstroem Tr[quadrupol] -14437.037747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009986 eV added-field ion interaction -25.843127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30673E+01 rms(broyden)= 0.30665E+01 rms(prec ) = 0.39200E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6396 2.0697 0.5650 0.5650 0.4394 0.4394 0.1237 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.79917915 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403446.20827783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.66831220 PAW double counting = 62239.55080349 -60621.04980224 entropy T*S EENTRO = -0.00157757 eigenvalues EBANDS = -1994.98051814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.35033349 eV energy without entropy = -373.34875592 energy(sigma->0) = -373.34980763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) :-0.7142984E-01 (-0.3664187E+00) number of electron 674.0000009 magnetization 54.8897207 augmentation part 200.8580676 magnetization 38.9800465 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.138227 electrons x Angstroem Tr[quadrupol] -14429.788322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000559 eV added-field ion interaction -4.052207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23135E+01 rms(broyden)= 0.23134E+01 rms(prec ) = 0.29598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6092 2.0770 0.5119 0.5119 0.1238 0.4862 0.4862 0.4374 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.59952668 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403278.96660691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.65444555 PAW double counting = 62187.89183806 -60570.23682073 entropy T*S EENTRO = -0.00509047 eigenvalues EBANDS = -2180.23060297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.42176333 eV energy without entropy = -373.41667287 energy(sigma->0) = -373.42006651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10132 total energy-change (2. order) : 0.9460378E+00 (-0.1497657E+00) number of electron 674.0000009 magnetization 53.3515110 augmentation part 200.9616723 magnetization 37.6822633 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.025207 electrons x Angstroem Tr[quadrupol] -14426.110028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.964587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15662E+01 rms(broyden)= 0.15661E+01 rms(prec ) = 0.18673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6274 2.0916 0.7248 0.7248 0.5243 0.5243 0.4786 0.1237 0.2548 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68768737 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403198.61676390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.10449429 PAW double counting = 62186.44572488 -60568.96615667 entropy T*S EENTRO = -0.01789178 eigenvalues EBANDS = -2260.98436721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.47572558 eV energy without entropy = -372.45783380 energy(sigma->0) = -372.46976165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10447 total energy-change (2. order) :-0.3933225E+01 (-0.1503048E+00) number of electron 674.0000009 magnetization 51.6845516 augmentation part 201.1213739 magnetization 36.0958623 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.207909 electrons x Angstroem Tr[quadrupol] -14419.496835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001265 eV added-field ion interaction 6.094968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11947E+01 rms(broyden)= 0.11946E+01 rms(prec ) = 0.12537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6321 2.0867 0.9188 0.9188 0.5527 0.5527 0.1238 0.3566 0.3509 0.2494 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.74599578 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403067.95763779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.35847924 PAW double counting = 62206.32102640 -60588.99519910 entropy T*S EENTRO = -0.00885757 eigenvalues EBANDS = -2398.74430485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.40895045 eV energy without entropy = -376.40009288 energy(sigma->0) = -376.40599792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.4898333E+01 (-0.1180704E+00) number of electron 674.0000009 magnetization 48.6729616 augmentation part 201.1417873 magnetization 33.3214562 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.365453 electrons x Angstroem Tr[quadrupol] -14416.588619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003907 eV added-field ion interaction 19.436489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12134E+01 rms(broyden)= 0.12134E+01 rms(prec ) = 0.14038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6672 2.0210 1.1740 1.1740 0.6243 0.6243 0.4002 0.4002 0.1238 0.3399 0.2673 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.08487385 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403009.20407528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.29921481 PAW double counting = 62192.76222993 -60574.54513614 entropy T*S EENTRO = -0.00697593 eigenvalues EBANDS = -2473.56896254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.30728386 eV energy without entropy = -381.30030793 energy(sigma->0) = -381.30495855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11484 total energy-change (2. order) :-0.6588399E+01 (-0.2480138E+00) number of electron 674.0000009 magnetization 46.0765829 augmentation part 200.7624100 magnetization 31.5211264 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.510847 electrons x Angstroem Tr[quadrupol] -14415.972122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007635 eV added-field ion interaction 34.790116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10649E+01 rms(broyden)= 0.10649E+01 rms(prec ) = 0.11775E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6840 1.8062 1.8062 1.0039 0.6603 0.6603 0.6890 0.3827 0.3827 0.1238 0.2704 0.2345 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.43477414 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403008.31868791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.56170144 PAW double counting = 62134.46626908 -60513.62067811 entropy T*S EENTRO = -0.00303667 eigenvalues EBANDS = -2495.28757241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.89568299 eV energy without entropy = -387.89264633 energy(sigma->0) = -387.89467077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10839 total energy-change (2. order) :-0.3648560E+01 (-0.1265946E+00) number of electron 674.0000009 magnetization 44.4982612 augmentation part 200.5757306 magnetization 30.4270524 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.636357 electrons x Angstroem Tr[quadrupol] -14415.452665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011847 eV added-field ion interaction 43.337725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73771E+00 rms(broyden)= 0.73769E+00 rms(prec ) = 0.78942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6837 1.9697 1.9697 0.8285 0.8285 0.6660 0.6660 0.4080 0.4080 0.1238 0.3360 0.2482 0.2482 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.97817046 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403007.26140464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.21721380 PAW double counting = 62112.20442725 -60490.14156115 entropy T*S EENTRO = -0.00906642 eigenvalues EBANDS = -2507.40356997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.54424323 eV energy without entropy = -391.53517680 energy(sigma->0) = -391.54122108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) :-0.2481977E+01 (-0.3679440E-01) number of electron 674.0000009 magnetization 42.3626219 augmentation part 200.5549560 magnetization 28.7786510 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.658018 electrons x Angstroem Tr[quadrupol] -14414.917728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012667 eV added-field ion interaction 44.812868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69977E+00 rms(broyden)= 0.69976E+00 rms(prec ) = 0.78117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6910 2.0954 2.0954 0.7053 0.7053 0.7074 0.7074 0.6031 0.4694 0.4694 0.1238 0.3108 0.2645 0.2287 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.45249343 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -402998.89810418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.32680608 PAW double counting = 62114.23201982 -60492.21206366 entropy T*S EENTRO = -0.01277852 eigenvalues EBANDS = -2517.78614066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.02622023 eV energy without entropy = -394.01344171 energy(sigma->0) = -394.02196072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11073 total energy-change (2. order) :-0.2828489E+01 (-0.5354396E-01) number of electron 674.0000009 magnetization 39.2022852 augmentation part 200.5339432 magnetization 26.4120430 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.637633 electrons x Angstroem Tr[quadrupol] -14414.824247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011895 eV added-field ion interaction 43.424626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70883E+00 rms(broyden)= 0.70883E+00 rms(prec ) = 0.81002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 2.2498 2.2498 0.9877 0.9877 0.6462 0.6462 0.7237 0.4135 0.4135 0.3813 0.1238 0.2708 0.1873 0.2463 0.2237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.06502436 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403000.31641543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.20680640 PAW double counting = 62093.09129420 -60470.95731977 entropy T*S EENTRO = -0.01447225 eigenvalues EBANDS = -2515.80117372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.85470876 eV energy without entropy = -396.84023651 energy(sigma->0) = -396.84988468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11912 total energy-change (2. order) :-0.3221858E+01 (-0.9557556E-01) number of electron 674.0000009 magnetization 34.5461305 augmentation part 200.4878816 magnetization 22.8938424 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.592016 electrons x Angstroem Tr[quadrupol] -14415.242574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010254 eV added-field ion interaction 36.785228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62156E+00 rms(broyden)= 0.62155E+00 rms(prec ) = 0.69539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7608 2.5188 2.5188 1.2009 1.2009 0.6452 0.6452 0.6552 0.6552 0.4033 0.4033 0.1238 0.3139 0.2573 0.2385 0.1875 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.42726735 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403016.48769016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.79609108 PAW double counting = 62038.31065246 -60415.70662929 entropy T*S EENTRO = -0.02024540 eigenvalues EBANDS = -2494.26756037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.07656688 eV energy without entropy = -400.05632148 energy(sigma->0) = -400.06981841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12634 total energy-change (2. order) :-0.3770594E+01 (-0.1632028E+00) number of electron 674.0000009 magnetization 28.7193687 augmentation part 200.3373761 magnetization 18.5816508 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.459415 electrons x Angstroem Tr[quadrupol] -14416.322605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006175 eV added-field ion interaction 20.321622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49147E+00 rms(broyden)= 0.49145E+00 rms(prec ) = 0.53340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8583 4.2362 2.2363 1.3677 1.3677 0.6536 0.6536 0.7609 0.7609 0.4168 0.4168 0.4142 0.1238 0.3024 0.2606 0.2340 0.1877 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.96773973 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403052.83812134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.97674033 PAW double counting = 61956.56262189 -60333.22795602 entropy T*S EENTRO = -0.01408844 eigenvalues EBANDS = -2443.14564441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.84716081 eV energy without entropy = -403.83307238 energy(sigma->0) = -403.84246467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13039 total energy-change (2. order) :-0.4245939E+01 (-0.2041877E+00) number of electron 674.0000009 magnetization 26.0034257 augmentation part 200.1174673 magnetization 18.1338430 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.168906 electrons x Angstroem Tr[quadrupol] -14418.667642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000835 eV added-field ion interaction 7.471340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64079E+00 rms(broyden)= 0.64076E+00 rms(prec ) = 0.74894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8716 4.8425 2.3251 1.4273 1.4273 0.6604 0.6604 0.7367 0.7367 0.4910 0.4149 0.4149 0.1238 0.3011 0.2679 0.2363 0.2363 0.1874 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.12279764 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403105.89620190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.71053534 PAW double counting = 61868.80777698 -60245.14573893 entropy T*S EENTRO = -0.02573926 eigenvalues EBANDS = -2378.53807751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.09310021 eV energy without entropy = -408.06736095 energy(sigma->0) = -408.08452045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11661 total energy-change (2. order) :-0.1260837E+01 (-0.4828972E-01) number of electron 674.0000009 magnetization 25.1237628 augmentation part 200.0077279 magnetization 18.5306617 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.037677 electrons x Angstroem Tr[quadrupol] -14420.489628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -1.441771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65281E+00 rms(broyden)= 0.65280E+00 rms(prec ) = 0.78118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8284 4.8574 2.3329 1.4307 1.4307 0.6609 0.6609 0.7337 0.7337 0.4926 0.4149 0.4149 0.1238 0.3005 0.2681 0.2349 0.2349 0.1874 0.1985 0.0289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21047968 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403141.56980752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.76723502 PAW double counting = 61799.89951344 -60175.94757811 entropy T*S EENTRO = -0.02418364 eigenvalues EBANDS = -2334.56114331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.35393701 eV energy without entropy = -409.32975336 energy(sigma->0) = -409.34587579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10582 total energy-change (2. order) :-0.2200584E+00 (-0.7422778E-02) number of electron 674.0000009 magnetization 24.7440092 augmentation part 199.9799098 magnetization 18.5597712 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.118555 electrons x Angstroem Tr[quadrupol] -14421.328453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000411 eV added-field ion interaction -4.182961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63150E+00 rms(broyden)= 0.63149E+00 rms(prec ) = 0.75695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8075 4.8368 2.3220 1.4218 1.4218 0.6602 0.6602 0.7411 0.7411 0.5096 0.4142 0.4142 0.2843 0.1238 0.3004 0.2779 0.2491 0.2351 0.1874 0.1987 0.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.46892029 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403155.86352954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.61768659 PAW double counting = 61772.09189515 -60148.02315174 entropy T*S EENTRO = -0.02353915 eigenvalues EBANDS = -2317.71382449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57399545 eV energy without entropy = -409.55045630 energy(sigma->0) = -409.56614906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10719 total energy-change (2. order) :-0.1480270E+00 (-0.2196074E-02) number of electron 674.0000009 magnetization 24.3183458 augmentation part 199.9718571 magnetization 18.3267888 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.147908 electrons x Angstroem Tr[quadrupol] -14421.662813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000640 eV added-field ion interaction -5.218610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62738E+00 rms(broyden)= 0.62738E+00 rms(prec ) = 0.75014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7858 4.8280 2.3229 1.4190 1.4190 0.6607 0.6607 0.7404 0.7404 0.4947 0.5174 0.4140 0.4140 0.1238 0.2994 0.2755 0.2418 0.2366 0.1873 0.1992 0.1536 0.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.43304280 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403161.47338947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.49269128 PAW double counting = 61762.42929829 -60138.34252720 entropy T*S EENTRO = -0.02299257 eigenvalues EBANDS = -2311.10969306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.72202249 eV energy without entropy = -409.69902991 energy(sigma->0) = -409.71435830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10780 total energy-change (2. order) :-0.1715392E+00 (-0.1158228E-02) number of electron 674.0000009 magnetization 26.7568314 augmentation part 199.9670728 magnetization 21.0044750 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.172700 electrons x Angstroem Tr[quadrupol] -14421.965219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000873 eV added-field ion interaction -6.093331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63071E+00 rms(broyden)= 0.63071E+00 rms(prec ) = 0.75220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8921 4.9550 2.5428 2.3115 1.3916 1.3916 0.7349 0.7349 0.6608 0.6608 0.6400 0.6400 0.4134 0.4134 0.4032 0.1238 0.3028 0.2643 0.2518 0.2344 0.1876 0.1976 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.55808871 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403166.03397331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.33606845 PAW double counting = 61754.81893217 -60130.74483374 entropy T*S EENTRO = -0.02101843 eigenvalues EBANDS = -2305.67837295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89356164 eV energy without entropy = -409.87254321 energy(sigma->0) = -409.88655550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13443 total energy-change (2. order) : 0.5530549E+00 (-0.1145301E-01) number of electron 674.0000009 magnetization 29.8378884 augmentation part 199.9866756 magnetization 22.6808988 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.061910 electrons x Angstroem Tr[quadrupol] -14420.549644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -2.184369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60471E+00 rms(broyden)= 0.60471E+00 rms(prec ) = 0.72504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9822 5.2875 4.5085 2.2803 1.3720 1.3720 0.8485 0.8485 0.6514 0.6514 0.7256 0.7256 0.4139 0.4139 0.4461 0.1238 0.3118 0.3118 0.2587 0.2506 0.2344 0.1877 0.1976 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.46781165 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403146.67664274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.93934763 PAW double counting = 61785.78680268 -60161.68091989 entropy T*S EENTRO = -0.02312694 eigenvalues EBANDS = -2329.02532660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.34050678 eV energy without entropy = -409.31737983 energy(sigma->0) = -409.33279780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14494 total energy-change (2. order) : 0.2314345E+00 (-0.1281804E-01) number of electron 674.0000009 magnetization 32.4154498 augmentation part 200.0236782 magnetization 23.6440342 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.033860 electrons x Angstroem Tr[quadrupol] -14419.199609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 1.194672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61679E+00 rms(broyden)= 0.61678E+00 rms(prec ) = 0.73623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0340 6.2402 5.3395 2.3047 1.3587 1.3587 0.9125 0.9125 0.6510 0.6510 0.7459 0.7459 0.4878 0.4124 0.4124 0.1238 0.3191 0.3191 0.2618 0.2618 0.2342 0.1876 0.1976 0.2101 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84693147 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403129.18021871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38100009 PAW double counting = 61820.01820904 -60196.12108037 entropy T*S EENTRO = -0.01348646 eigenvalues EBANDS = -2349.91197481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.10907231 eV energy without entropy = -409.09558585 energy(sigma->0) = -409.10457682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13269 total energy-change (2. order) : 0.3050529E+00 (-0.6511896E-02) number of electron 674.0000009 magnetization 29.8145601 augmentation part 200.0205138 magnetization 20.1532086 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.088567 electrons x Angstroem Tr[quadrupol] -14418.293139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction 3.124905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64359E+00 rms(broyden)= 0.64359E+00 rms(prec ) = 0.75516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9590 5.5452 4.9544 2.2785 1.3775 1.3775 0.8905 0.8905 0.6516 0.6516 0.7448 0.7448 0.4947 0.4126 0.4126 0.2578 0.1238 0.3359 0.3109 0.2602 0.2602 0.2341 0.1876 0.1976 0.2107 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.77696808 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403118.02901507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.87363209 PAW double counting = 61841.48108648 -60217.69196875 entropy T*S EENTRO = -0.01211354 eigenvalues EBANDS = -2363.07415615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.80401941 eV energy without entropy = -408.79190587 energy(sigma->0) = -408.79998157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12114 total energy-change (2. order) :-0.6661495E+00 (-0.5537402E-02) number of electron 674.0000009 magnetization 17.9763784 augmentation part 200.0122292 magnetization 9.1641834 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.006916 electrons x Angstroem Tr[quadrupol] -14419.466083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.244029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61882E+00 rms(broyden)= 0.61882E+00 rms(prec ) = 0.73866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 9.0627 2.3069 2.3069 2.2411 1.5015 1.5015 0.9327 0.9327 0.6533 0.6533 0.6899 0.6899 0.6651 0.4121 0.4121 0.1238 0.3727 0.3456 0.2994 0.2607 0.2456 0.2344 0.1689 0.1974 0.1877 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89632013 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403134.22110931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.10667773 PAW double counting = 61816.74351916 -60192.93060455 entropy T*S EENTRO = -0.01456881 eigenvalues EBANDS = -2343.92195071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47016892 eV energy without entropy = -409.45560011 energy(sigma->0) = -409.46531265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17150 total energy-change (2. order) :-0.3169570E+01 (-0.1713778E+00) number of electron 674.0000009 magnetization 17.9490966 augmentation part 199.1451888 magnetization 14.5155173 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.571801 electrons x Angstroem Tr[quadrupol] -14427.258285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009565 eV added-field ion interaction -9.938468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10577E+01 rms(broyden)= 0.10557E+01 rms(prec ) = 0.12502E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0409 9.0971 2.4900 2.4900 2.3031 1.4631 1.4631 0.9392 0.9392 0.6533 0.6533 0.7139 0.7139 0.6284 0.4128 0.4128 0.3622 0.3622 0.1238 0.2968 0.2617 0.2450 0.2345 0.1877 0.1974 0.1924 0.1688 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.70425921 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403247.10041678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78703129 PAW double counting = 61658.87693612 -60034.93116235 entropy T*S EENTRO = -0.00913201 eigenvalues EBANDS = -2221.83880183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63973891 eV energy without entropy = -412.63060690 energy(sigma->0) = -412.63669491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13249 total energy-change (2. order) : 0.7553423E+00 (-0.8520314E-02) number of electron 674.0000009 magnetization 16.9365452 augmentation part 199.6302790 magnetization 12.4473382 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.409725 electrons x Angstroem Tr[quadrupol] -14424.860755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004911 eV added-field ion interaction -25.458461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75570E+00 rms(broyden)= 0.75483E+00 rms(prec ) = 0.83881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0444 9.8585 2.5383 2.5383 2.2916 1.5052 1.5052 0.9551 0.9551 0.6534 0.6534 0.7383 0.7383 0.6181 0.4126 0.4126 0.3706 0.3421 0.1238 0.2974 0.2611 0.2445 0.2345 0.1975 0.1877 0.1912 0.1689 0.1250 0.1250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.18892003 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403210.48477180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.82449662 PAW double counting = 61617.77130129 -59993.60973109 entropy T*S EENTRO = -0.02292305 eigenvalues EBANDS = -2242.42323604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.88439659 eV energy without entropy = -411.86147355 energy(sigma->0) = -411.87675558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11961 total energy-change (2. order) :-0.1023031E+01 (-0.6848693E-02) number of electron 674.0000009 magnetization 14.4674308 augmentation part 199.5920190 magnetization 10.3184205 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.408435 electrons x Angstroem Tr[quadrupol] -14424.893824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004880 eV added-field ion interaction -35.127320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74046E+00 rms(broyden)= 0.74039E+00 rms(prec ) = 0.81725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0794 10.4194 2.8970 2.8970 2.2809 1.5035 1.5035 0.9919 0.9919 0.6540 0.6540 0.7282 0.7282 0.6021 0.4014 0.4014 0.4133 0.4133 0.3606 0.3606 0.1238 0.2931 0.2640 0.2419 0.2356 0.2062 0.1975 0.1877 0.1690 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.52009211 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403216.10984439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94568426 PAW double counting = 61613.56434745 -59989.48969868 entropy T*S EENTRO = -0.01792074 eigenvalues EBANDS = -2227.19163460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.90742714 eV energy without entropy = -412.88950641 energy(sigma->0) = -412.90145356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15232 total energy-change (2. order) :-0.1336950E+01 (-0.5182602E-01) number of electron 674.0000009 magnetization 11.5481048 augmentation part 199.6103970 magnetization 8.2919873 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.568700 electrons x Angstroem Tr[quadrupol] -14426.505906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009462 eV added-field ion interaction -26.852535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71923E+00 rms(broyden)= 0.71921E+00 rms(prec ) = 0.85853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1236 11.6386 3.2050 3.2050 2.2690 1.4698 1.4698 1.0012 1.0012 0.6920 0.6920 0.6512 0.6512 0.6211 0.6211 0.6003 0.4117 0.4117 0.3557 0.3557 0.1238 0.3014 0.2397 0.2397 0.2565 0.2477 0.2339 0.1975 0.1689 0.1875 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.79029612 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403212.64636249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83277661 PAW double counting = 61633.14352624 -60009.65311507 entropy T*S EENTRO = -0.00667640 eigenvalues EBANDS = -2238.57636928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24437683 eV energy without entropy = -414.23770043 energy(sigma->0) = -414.24215136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14954 total energy-change (2. order) : 0.2854061E+00 (-0.2333370E-01) number of electron 674.0000009 magnetization 7.1921680 augmentation part 199.6439021 magnetization 4.8461443 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.583463 electrons x Angstroem Tr[quadrupol] -14427.625852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009959 eV added-field ion interaction -15.363694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62379E+00 rms(broyden)= 0.62378E+00 rms(prec ) = 0.73150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 14.2708 3.3592 3.3592 2.1827 1.4024 1.4024 0.9719 0.9719 0.8732 0.8732 0.6530 0.6530 0.6979 0.6979 0.6019 0.4104 0.4104 0.3775 0.1238 0.3148 0.3148 0.2779 0.2779 0.2511 0.2511 0.2337 0.1975 0.1877 0.1894 0.1690 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.27863910 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403203.36691313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82814180 PAW double counting = 61627.07105346 -60003.80622529 entropy T*S EENTRO = 0.00755167 eigenvalues EBANDS = -2258.84276579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95897073 eV energy without entropy = -413.96652240 energy(sigma->0) = -413.96148795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15007 total energy-change (2. order) :-0.2919719E-01 (-0.1547326E-01) number of electron 674.0000009 magnetization 6.3213222 augmentation part 199.7048056 magnetization 4.6328452 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.491751 electrons x Angstroem Tr[quadrupol] -14427.273292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007075 eV added-field ion interaction -30.555238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45656E+00 rms(broyden)= 0.45655E+00 rms(prec ) = 0.51215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1735 14.5063 3.3661 3.3661 2.1365 1.3988 1.3988 1.0059 1.0059 0.8481 0.8481 0.6535 0.6535 0.7123 0.7123 0.6088 0.4112 0.4112 0.3782 0.1238 0.2819 0.2819 0.3275 0.3064 0.2585 0.2456 0.2342 0.1877 0.1976 0.1935 0.1694 0.1721 0.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.08998017 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403187.37940042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35433884 PAW double counting = 61619.12647717 -59996.08030675 entropy T*S EENTRO = 0.01946470 eigenvalues EBANDS = -2258.99026908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98816792 eV energy without entropy = -414.00763262 energy(sigma->0) = -413.99465615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10838 total energy-change (2. order) :-0.3984024E+00 (-0.1243180E-02) number of electron 674.0000009 magnetization 6.7106757 augmentation part 199.7178707 magnetization 5.1205934 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.446711 electrons x Angstroem Tr[quadrupol] -14426.750325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005838 eV added-field ion interaction -35.753609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41569E+00 rms(broyden)= 0.41569E+00 rms(prec ) = 0.47266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1568 14.2443 3.4309 3.4309 2.1111 1.4297 1.4297 1.0204 1.0204 0.8509 0.8509 0.6533 0.6533 0.6546 0.6546 0.6474 0.4759 0.4759 0.4096 0.4096 0.1238 0.3414 0.3414 0.3280 0.2729 0.2729 0.2499 0.2499 0.2333 0.1975 0.1874 0.1873 0.1689 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.89284586 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403178.57995936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84292614 PAW double counting = 61628.40419246 -60005.52221113 entropy T*S EENTRO = 0.01783897 eigenvalues EBANDS = -2262.31375066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38657029 eV energy without entropy = -414.40440926 energy(sigma->0) = -414.39251661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.2460478E+00 (-0.1947608E-02) number of electron 674.0000009 magnetization 4.9534958 augmentation part 200.1101938 magnetization 4.0264017 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.407735 electrons x Angstroem Tr[quadrupol] -14425.911083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004864 eV added-field ion interaction -36.283652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58691E+00 rms(broyden)= 0.58516E+00 rms(prec ) = 0.59497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 15.9186 3.2615 3.2615 2.0646 1.5411 1.5411 1.0889 1.0889 1.0355 1.0355 0.7461 0.7461 0.6550 0.6550 0.5756 0.5756 0.4185 0.4185 0.3682 0.3682 0.3828 0.3382 0.1238 0.2763 0.2763 0.2372 0.2372 0.2222 0.2169 0.1974 0.1875 0.1869 0.1689 0.1618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.36377654 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403161.47116809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.55718534 PAW double counting = 61644.59747123 -60021.94282917 entropy T*S EENTRO = 0.00871744 eigenvalues EBANDS = -2278.61731881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63261808 eV energy without entropy = -414.64133553 energy(sigma->0) = -414.63552390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14127 total energy-change (2. order) :-0.6025407E+00 (-0.2281063E-01) number of electron 674.0000009 magnetization 4.5521347 augmentation part 199.6947782 magnetization 3.1055920 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.631975 electrons x Angstroem Tr[quadrupol] -14428.650265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011684 eV added-field ion interaction -33.611387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38600E+00 rms(broyden)= 0.38441E+00 rms(prec ) = 0.46884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2193 16.5059 3.3717 3.3717 2.0582 1.6442 1.6442 1.2996 1.2996 1.1333 1.1333 0.7698 0.7698 0.6548 0.6548 0.6372 0.6372 0.4144 0.4144 0.4183 0.3561 0.3561 0.3494 0.1238 0.2947 0.2947 0.2655 0.2370 0.2370 0.2116 0.2116 0.1975 0.1876 0.1876 0.1689 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.02922133 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403204.50020628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29757976 PAW double counting = 61619.83629988 -59997.07329718 entropy T*S EENTRO = 0.01470872 eigenvalues EBANDS = -2238.71101242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23515875 eV energy without entropy = -415.24986747 energy(sigma->0) = -415.24006165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13749 total energy-change (2. order) :-0.8218972E-01 (-0.1454175E-01) number of electron 674.0000009 magnetization 2.3593763 augmentation part 200.0861543 magnetization 1.7681350 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.612809 electrons x Angstroem Tr[quadrupol] -14428.402323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010986 eV added-field ion interaction -43.562389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28614E+00 rms(broyden)= 0.28354E+00 rms(prec ) = 0.29366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 18.4855 3.2659 3.2659 1.8448 1.8229 1.8229 1.4361 1.4361 1.1719 1.1719 0.7928 0.7928 0.6544 0.6544 0.6832 0.6832 0.4141 0.4141 0.4308 0.4308 0.3453 0.3453 0.1238 0.3197 0.3099 0.2680 0.2680 0.2374 0.2374 0.2135 0.2135 0.1975 0.1875 0.1875 0.1689 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.07891664 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403201.25976239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.14553870 PAW double counting = 61639.21245431 -60016.73554007 entropy T*S EENTRO = 0.00522390 eigenvalues EBANDS = -2231.63572700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31734847 eV energy without entropy = -415.32257237 energy(sigma->0) = -415.31908977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13868 total energy-change (2. order) :-0.5004528E+00 (-0.1174381E-01) number of electron 674.0000009 magnetization 1.4067426 augmentation part 200.0890441 magnetization 1.2469789 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.736173 electrons x Angstroem Tr[quadrupol] -14429.839536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015855 eV added-field ion interaction -56.724907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25036E+00 rms(broyden)= 0.25022E+00 rms(prec ) = 0.29745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 18.9598 3.2627 3.2627 1.9039 1.9039 1.7495 1.4834 1.4834 1.1763 1.1763 0.8114 0.8114 0.6542 0.6542 0.6804 0.6804 0.4152 0.4152 0.4316 0.4316 0.3424 0.3424 0.3413 0.3413 0.1238 0.2775 0.2775 0.2438 0.2438 0.2332 0.2038 0.2038 0.1975 0.1875 0.1875 0.1689 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.91153006 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403229.31888587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62724954 PAW double counting = 61642.46911069 -60020.24536262 entropy T*S EENTRO = 0.00376182 eigenvalues EBANDS = -2190.13675231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81780126 eV energy without entropy = -415.82156308 energy(sigma->0) = -415.81905520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11987 total energy-change (2. order) : 0.9992137E-01 (-0.3890747E-02) number of electron 674.0000009 magnetization 1.1110390 augmentation part 199.8838352 magnetization 1.4268610 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.823464 electrons x Angstroem Tr[quadrupol] -14430.445671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019838 eV added-field ion interaction -65.907897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29150E+00 rms(broyden)= 0.29085E+00 rms(prec ) = 0.33672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 19.1806 3.3287 3.3287 1.9741 1.9741 1.6814 1.5284 1.5284 1.1979 1.1979 0.8447 0.8447 0.6542 0.6542 0.6239 0.6239 0.5247 0.5247 0.4159 0.4159 0.3663 0.3663 0.3741 0.3741 0.1238 0.2872 0.2872 0.2589 0.2387 0.2387 0.2301 0.2048 0.2048 0.1975 0.1874 0.1874 0.1689 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.72455752 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403243.95997471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67300736 PAW double counting = 61646.46967722 -60024.38421908 entropy T*S EENTRO = -0.00088690 eigenvalues EBANDS = -2166.11158873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71787989 eV energy without entropy = -415.71699299 energy(sigma->0) = -415.71758426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11909 total energy-change (2. order) :-0.2262297E+00 (-0.4105326E-02) number of electron 674.0000009 magnetization 1.3032114 augmentation part 199.6991468 magnetization 2.2273359 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.879834 electrons x Angstroem Tr[quadrupol] -14430.640117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022647 eV added-field ion interaction -70.419584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47317E+00 rms(broyden)= 0.47223E+00 rms(prec ) = 0.53232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2357 19.2152 3.4079 3.4079 2.0406 2.0406 1.5412 1.5412 1.5703 1.2294 1.2294 0.8582 0.8582 0.6544 0.6544 0.6316 0.6316 0.5858 0.5858 0.4149 0.4149 0.3593 0.3593 0.3847 0.3847 0.1238 0.2969 0.2969 0.2547 0.2502 0.2327 0.2327 0.2171 0.2171 0.1975 0.1874 0.1874 0.1689 0.1641 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.21006167 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403248.66211167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61139083 PAW double counting = 61650.67741661 -60028.67544094 entropy T*S EENTRO = 0.01459179 eigenvalues EBANDS = -2156.99156536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94410963 eV energy without entropy = -415.95870142 energy(sigma->0) = -415.94897356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11562 total energy-change (2. order) : 0.2689008E-01 (-0.3760091E-02) number of electron 674.0000009 magnetization 1.0197849 augmentation part 199.7115030 magnetization 1.8744886 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.881731 electrons x Angstroem Tr[quadrupol] -14430.394962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022745 eV added-field ion interaction -70.571398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41619E+00 rms(broyden)= 0.41614E+00 rms(prec ) = 0.48078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2480 19.8801 3.4608 3.4608 2.0397 2.0397 1.5277 1.5277 1.5283 1.3336 1.3336 0.8854 0.8854 0.6519 0.6519 0.6568 0.6568 0.6683 0.6683 0.4157 0.4157 0.4865 0.4457 0.3533 0.3533 0.3578 0.3289 0.1238 0.2785 0.2785 0.2491 0.2430 0.2353 0.2073 0.2073 0.1975 0.1879 0.1879 0.1689 0.1773 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.05814973 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403243.35875189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69300930 PAW double counting = 61654.40380607 -60032.45897306 entropy T*S EENTRO = 0.01234490 eigenvalues EBANDS = -2162.13835204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91721954 eV energy without entropy = -415.92956444 energy(sigma->0) = -415.92133451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11855 total energy-change (2. order) :-0.7888911E-03 (-0.4060332E-02) number of electron 674.0000009 magnetization 0.6841903 augmentation part 199.7362636 magnetization 1.5562156 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.862888 electrons x Angstroem Tr[quadrupol] -14430.134408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021783 eV added-field ion interaction -69.063308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37489E+00 rms(broyden)= 0.37489E+00 rms(prec ) = 0.44308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 20.4682 3.4968 3.4968 2.1385 2.1385 1.4737 1.4737 1.6031 1.4385 1.4385 0.9193 0.9193 0.7834 0.7834 0.6532 0.6532 0.6589 0.6589 0.5458 0.5458 0.4171 0.4171 0.3600 0.3600 0.3785 0.3785 0.1238 0.2964 0.2901 0.2735 0.2463 0.2450 0.2349 0.2092 0.2092 0.1975 0.1876 0.1876 0.1689 0.1643 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.56720124 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403232.34361782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66545464 PAW double counting = 61653.97639868 -60032.08582810 entropy T*S EENTRO = 0.01234280 eigenvalues EBANDS = -2174.58150731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91800843 eV energy without entropy = -415.93035123 energy(sigma->0) = -415.92212270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12558 total energy-change (2. order) : 0.8481163E-01 (-0.2998574E-02) number of electron 674.0000009 magnetization 1.2716681 augmentation part 199.7651386 magnetization 2.1789553 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.806182 electrons x Angstroem Tr[quadrupol] -14429.585797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019014 eV added-field ion interaction -64.524694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35094E+00 rms(broyden)= 0.35094E+00 rms(prec ) = 0.41952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 20.3581 3.4837 3.4837 2.2645 2.2645 1.6456 1.6456 1.4738 1.4738 1.5431 1.0377 1.0377 0.7501 0.7501 0.6539 0.6539 0.6668 0.6668 0.5954 0.5954 0.4162 0.4162 0.3581 0.3581 0.3946 0.3946 0.1238 0.3121 0.3121 0.2759 0.2759 0.2447 0.2447 0.2348 0.2089 0.2089 0.1975 0.1876 0.1876 0.1689 0.1643 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.10858399 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403210.08499382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58487083 PAW double counting = 61654.04376187 -60032.22283347 entropy T*S EENTRO = 0.01281204 eigenvalues EBANDS = -2201.14694569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83319680 eV energy without entropy = -415.84600884 energy(sigma->0) = -415.83746748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13183 total energy-change (2. order) : 0.2103129E+00 (-0.2835004E-02) number of electron 674.0000009 magnetization 1.4460915 augmentation part 199.8436184 magnetization 2.1283962 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.668231 electrons x Angstroem Tr[quadrupol] -14428.229704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013064 eV added-field ion interaction -51.489656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28381E+00 rms(broyden)= 0.28376E+00 rms(prec ) = 0.34253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 20.4950 3.3340 3.3340 2.2646 2.2646 1.8876 1.8876 1.4640 1.4640 1.5125 1.0898 1.0898 0.7804 0.7804 0.6543 0.6543 0.6269 0.6269 0.5965 0.5965 0.5278 0.4158 0.4158 0.3564 0.3564 0.3951 0.3653 0.1238 0.3238 0.2886 0.2886 0.2705 0.2444 0.2444 0.2348 0.2088 0.2088 0.1975 0.1876 0.1876 0.1689 0.1643 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.14957346 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403166.64069279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44630530 PAW double counting = 61662.91077704 -60041.20541995 entropy T*S EENTRO = 0.00766368 eigenvalues EBANDS = -2257.16263810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62288391 eV energy without entropy = -415.63054759 energy(sigma->0) = -415.62543847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12575 total energy-change (2. order) :-0.1908560E+00 (-0.2561229E-02) number of electron 674.0000009 magnetization 0.4299670 augmentation part 200.2156960 magnetization 0.2487673 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.553905 electrons x Angstroem Tr[quadrupol] -14427.133434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008976 eV added-field ion interaction -41.027771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33439E+00 rms(broyden)= 0.33178E+00 rms(prec ) = 0.34677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2490 21.2139 3.2597 3.2597 2.3272 2.3272 1.7115 1.7115 1.5004 1.5004 1.5159 1.1449 1.1449 0.8927 0.8927 0.6552 0.6552 0.6561 0.6561 0.6122 0.5861 0.5861 0.4165 0.4165 0.3594 0.3594 0.3786 0.3786 0.1238 0.3274 0.3274 0.2917 0.2731 0.2731 0.2445 0.2445 0.2349 0.2090 0.2090 0.1975 0.1876 0.1876 0.1689 0.1643 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.61554612 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403131.31608252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26064128 PAW double counting = 61666.27275716 -60044.62979558 entropy T*S EENTRO = 0.00117753 eigenvalues EBANDS = -2302.88953133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81373990 eV energy without entropy = -415.81491743 energy(sigma->0) = -415.81413241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12281 total energy-change (2. order) :-0.3353398E+00 (-0.3159668E-02) number of electron 674.0000009 magnetization 2.0724333 augmentation part 200.2274651 magnetization 2.1291221 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.580986 electrons x Angstroem Tr[quadrupol] -14427.264896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009875 eV added-field ion interaction -41.300208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27236E+00 rms(broyden)= 0.27222E+00 rms(prec ) = 0.29080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2262 19.7585 3.1315 3.1315 3.0651 1.7836 1.7836 1.2073 1.2073 0.9597 0.9597 1.1075 1.1075 0.8082 0.8082 0.5541 0.5541 0.5232 0.5232 0.5779 0.5477 0.1432 0.1432 0.4003 0.4003 0.3421 0.3421 0.3026 0.2937 0.2937 0.2566 0.2566 0.2426 0.2354 0.2234 0.1653 0.1653 0.1975 0.1876 0.1876 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.34220920 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403125.50791717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84685667 PAW double counting = 61666.02565591 -60044.44356225 entropy T*S EENTRO = 0.00099521 eigenvalues EBANDS = -2308.28486475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14907974 eV energy without entropy = -416.15007495 energy(sigma->0) = -416.14941148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13797 total energy-change (2. order) :-0.1321908E+00 (-0.4469573E-02) number of electron 674.0000009 magnetization 1.4031119 augmentation part 200.2288177 magnetization 1.1188368 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.440777 electrons x Angstroem Tr[quadrupol] -14425.530841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005684 eV added-field ion interaction -30.018153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20332E+00 rms(broyden)= 0.20330E+00 rms(prec ) = 0.21112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2339 20.3861 3.1214 3.1214 3.1064 1.8650 1.8650 1.7992 1.1755 1.1755 0.9750 0.9750 0.8572 0.8572 0.5983 0.5983 0.6230 0.6230 0.5625 0.5169 0.5169 0.4162 0.4162 0.1381 0.1381 0.3591 0.3591 0.3055 0.3055 0.2820 0.2820 0.1655 0.1655 0.1689 0.1877 0.1877 0.1975 0.2186 0.2589 0.2441 0.2371 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.62845588 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403085.95989584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67922746 PAW double counting = 61710.60779283 -60089.21389881 entropy T*S EENTRO = 0.00125241 eigenvalues EBANDS = -2358.89575195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28127057 eV energy without entropy = -416.28252298 energy(sigma->0) = -416.28168804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11179 total energy-change (2. order) :-0.1568730E+00 (-0.1381300E-02) number of electron 674.0000009 magnetization 0.5934989 augmentation part 200.2304956 magnetization 0.4394710 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.457828 electrons x Angstroem Tr[quadrupol] -14425.608664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006132 eV added-field ion interaction -29.813371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14401E+00 rms(broyden)= 0.14401E+00 rms(prec ) = 0.14979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2563 21.2760 3.1057 3.1057 3.2323 1.8533 1.8533 1.9500 1.2598 1.2598 1.0452 1.0452 0.9248 0.9248 0.6115 0.6115 0.5329 0.5329 0.5796 0.5796 0.5910 0.5910 0.1393 0.1393 0.3876 0.3876 0.3626 0.3626 0.3426 0.3034 0.2929 0.2929 0.1650 0.1663 0.1689 0.1975 0.1877 0.1877 0.2512 0.2512 0.2334 0.2362 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.83278936 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403084.24678583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48199748 PAW double counting = 61704.16743133 -60082.78945881 entropy T*S EENTRO = 0.00005817 eigenvalues EBANDS = -2360.75572276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43814362 eV energy without entropy = -416.43820179 energy(sigma->0) = -416.43816301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.8317561E-01 (-0.7224292E-03) number of electron 674.0000009 magnetization 0.3610252 augmentation part 200.2375657 magnetization 0.3605784 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.485935 electrons x Angstroem Tr[quadrupol] -14425.689497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006908 eV added-field ion interaction -30.193819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12697E+00 rms(broyden)= 0.12697E+00 rms(prec ) = 0.13172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2597 21.6894 3.1356 3.1356 3.2612 1.8542 1.8542 2.0412 1.3225 1.3225 1.0992 1.0992 0.9446 0.9446 0.6210 0.6210 0.5495 0.5495 0.5685 0.5685 0.5781 0.5781 0.5482 0.3928 0.3928 0.1401 0.1401 0.3648 0.3648 0.3164 0.3001 0.2875 0.2875 0.1640 0.1676 0.1689 0.1876 0.1876 0.1975 0.2620 0.2393 0.2393 0.2351 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.45156540 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403081.72494714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29575380 PAW double counting = 61693.39144806 -60072.04353179 entropy T*S EENTRO = -0.00011004 eigenvalues EBANDS = -2362.76304497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52131923 eV energy without entropy = -416.52120919 energy(sigma->0) = -416.52128255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) :-0.2668684E-01 (-0.4564842E-03) number of electron 674.0000009 magnetization 0.3073967 augmentation part 200.2368465 magnetization 0.3359490 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.506052 electrons x Angstroem Tr[quadrupol] -14425.699278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007492 eV added-field ion interaction -29.933919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13459E+00 rms(broyden)= 0.13459E+00 rms(prec ) = 0.13804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 22.1058 3.1402 3.1402 3.2719 1.9815 1.9815 2.2228 1.4334 1.4334 1.0813 1.0813 0.9616 0.9616 0.6658 0.6658 0.5857 0.5857 0.6466 0.6466 0.5697 0.5380 0.5380 0.4466 0.4466 0.1409 0.1409 0.3504 0.3504 0.3487 0.3003 0.2897 0.2897 0.1638 0.1679 0.1689 0.1876 0.1876 0.1975 0.2851 0.2609 0.2396 0.2396 0.2351 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.71088109 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403080.63030721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20117788 PAW double counting = 61687.16382217 -60065.80213610 entropy T*S EENTRO = -0.00004030 eigenvalues EBANDS = -2364.06295105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54800607 eV energy without entropy = -416.54796577 energy(sigma->0) = -416.54799264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11841 total energy-change (2. order) :-0.2456549E-01 (-0.7835195E-03) number of electron 674.0000009 magnetization 0.3754994 augmentation part 200.2249444 magnetization 0.3872090 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.535781 electrons x Angstroem Tr[quadrupol] -14425.633419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008398 eV added-field ion interaction -31.692471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14053E+00 rms(broyden)= 0.14053E+00 rms(prec ) = 0.14245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1633 17.2146 2.9710 2.9710 2.8274 2.1810 1.7004 1.7004 1.2519 1.2519 0.8665 0.8665 0.8027 0.8027 0.7488 0.4832 0.4832 0.5702 0.5702 0.5143 0.5143 0.4749 0.4158 0.4158 0.2009 0.2009 0.3501 0.1480 0.3111 0.3111 0.2992 0.1624 0.1688 0.1792 0.1931 0.1981 0.2177 0.2401 0.2401 0.2409 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.95142308 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403082.43284066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11163379 PAW double counting = 61682.45928621 -60061.06473642 entropy T*S EENTRO = -0.00006328 eigenvalues EBANDS = -2360.46882173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57257156 eV energy without entropy = -416.57250828 energy(sigma->0) = -416.57255047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11695 total energy-change (2. order) :-0.3773270E-01 (-0.5559200E-03) number of electron 674.0000009 magnetization 0.2072100 augmentation part 200.2094256 magnetization 0.1911029 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.555916 electrons x Angstroem Tr[quadrupol] -14425.623544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009041 eV added-field ion interaction -31.224826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12575E+00 rms(broyden)= 0.12574E+00 rms(prec ) = 0.12727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1722 17.5965 2.9759 2.9759 2.9460 2.4002 1.7380 1.7380 1.4319 1.1939 0.8824 0.8824 0.9137 0.9137 0.7445 0.4307 0.4307 0.5683 0.5683 0.5469 0.5469 0.4807 0.4807 0.4170 0.2112 0.2112 0.3669 0.1507 0.3154 0.3011 0.3011 0.3009 0.1621 0.1688 0.1799 0.1953 0.2012 0.2177 0.2598 0.2354 0.2354 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.41842506 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403084.45875985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03359623 PAW double counting = 61684.50012939 -60063.10094962 entropy T*S EENTRO = 0.00063348 eigenvalues EBANDS = -2358.87492641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61030426 eV energy without entropy = -416.61093774 energy(sigma->0) = -416.61051542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11837 total energy-change (2. order) :-0.4644916E-01 (-0.7151696E-03) number of electron 674.0000009 magnetization 0.5504435 augmentation part 200.0140565 magnetization 0.9787158 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.592950 electrons x Angstroem Tr[quadrupol] -14425.852137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010286 eV added-field ion interaction -31.535849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19544E+00 rms(broyden)= 0.19421E+00 rms(prec ) = 0.22320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 17.3550 2.9677 2.9677 3.1440 2.6039 1.7087 1.7087 1.4705 1.1993 0.9067 0.9067 0.9525 0.9525 0.7554 0.5377 0.5377 0.6191 0.6191 0.6284 0.5603 0.5603 0.4162 0.4063 0.2137 0.2137 0.3631 0.1383 0.3214 0.1610 0.1683 0.1719 0.3013 0.2982 0.2753 0.2753 0.1902 0.1992 0.2151 0.2356 0.2356 0.2454 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.10615791 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403090.72752792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96223311 PAW double counting = 61681.95064266 -60060.55610406 entropy T*S EENTRO = -0.00263927 eigenvalues EBANDS = -2352.26106329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65675342 eV energy without entropy = -416.65411415 energy(sigma->0) = -416.65587366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11669 total energy-change (2. order) : 0.1813781E-02 (-0.4517697E-03) number of electron 674.0000009 magnetization 0.4559174 augmentation part 200.2033580 magnetization 0.3609094 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.552180 electrons x Angstroem Tr[quadrupol] -14425.272899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008920 eV added-field ion interaction -27.720007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89440E-01 rms(broyden)= 0.87688E-01 rms(prec ) = 0.88643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1889 17.4566 4.1825 2.9626 2.9626 2.6691 1.7229 1.7229 1.6086 0.9798 0.9798 1.1004 0.9740 0.9740 0.7700 0.7317 0.7317 0.5487 0.5487 0.6123 0.5327 0.5327 0.4878 0.4878 0.1753 0.1753 0.4029 0.3788 0.1363 0.3188 0.3020 0.2996 0.2996 0.1629 0.1684 0.1737 0.2764 0.1900 0.2152 0.1985 0.2467 0.2467 0.2387 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.92336525 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403078.54294723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96134191 PAW double counting = 61683.87304789 -60062.45682939 entropy T*S EENTRO = 0.00140948 eigenvalues EBANDS = -2368.28587500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65493964 eV energy without entropy = -416.65634912 energy(sigma->0) = -416.65540947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12035 total energy-change (2. order) :-0.1204868E+00 (-0.4463475E-03) number of electron 674.0000009 magnetization 0.3170344 augmentation part 200.1457677 magnetization 0.3415441 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.559317 electrons x Angstroem Tr[quadrupol] -14425.108044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009152 eV added-field ion interaction -24.740679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59283E-01 rms(broyden)= 0.59202E-01 rms(prec ) = 0.67550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2126 17.5482 5.4240 2.9767 2.9767 2.6448 1.7146 1.7146 1.7177 1.1797 1.1797 0.9907 0.9907 0.8957 0.8957 0.7718 0.5435 0.5435 0.6814 0.5583 0.5583 0.5729 0.5729 0.4699 0.1841 0.1841 0.3961 0.3844 0.3844 0.1272 0.3195 0.3005 0.2989 0.2989 0.1629 0.1684 0.1728 0.2742 0.1896 0.2152 0.2462 0.2462 0.2395 0.2395 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.90246139 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403074.09451722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81551322 PAW double counting = 61683.89752225 -60062.47438593 entropy T*S EENTRO = -0.00146933 eigenvalues EBANDS = -2375.69209831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77542649 eV energy without entropy = -416.77395715 energy(sigma->0) = -416.77493671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11903 total energy-change (2. order) :-0.5473440E-01 (-0.3472112E-03) number of electron 674.0000009 magnetization 0.3657788 augmentation part 200.0884285 magnetization 0.5391114 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.573868 electrons x Angstroem Tr[quadrupol] -14423.833831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009635 eV added-field ion interaction -45.930848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11250E+00 rms(broyden)= 0.11228E+00 rms(prec ) = 0.13542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 13.5967 5.8651 2.5898 2.5898 2.5159 1.6617 1.6617 1.4517 1.4517 1.0214 1.0214 0.8729 0.8729 0.5953 0.5953 0.7145 0.5902 0.5902 0.5157 0.5157 0.4502 0.4502 0.0885 0.1673 0.1673 0.3735 0.1608 0.1681 0.1727 0.1888 0.2096 0.3264 0.3055 0.3055 0.3035 0.2740 0.2417 0.2417 0.2447 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.71181028 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403070.73322174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75396055 PAW double counting = 61685.85265772 -60064.42071371 entropy T*S EENTRO = -0.00327523 eigenvalues EBANDS = -2357.86292619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83016089 eV energy without entropy = -416.82688566 energy(sigma->0) = -416.82906914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11465 total energy-change (2. order) :-0.2597878E-01 (-0.2364872E-03) number of electron 674.0000009 magnetization 0.2024076 augmentation part 200.2046389 magnetization 0.0966124 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.567202 electrons x Angstroem Tr[quadrupol] -14423.189512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009412 eV added-field ion interaction -53.858973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66722E-01 rms(broyden)= 0.65637E-01 rms(prec ) = 0.69146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1756 13.9038 6.5904 2.6595 2.6595 2.5139 1.6469 1.6469 1.7071 1.3542 0.9924 0.9924 0.8963 0.8963 0.8074 0.6024 0.6024 0.6243 0.6243 0.5313 0.5313 0.4552 0.4552 0.0817 0.1714 0.1714 0.3833 0.3543 0.3179 0.3179 0.1610 0.1681 0.2054 0.1887 0.1717 0.2969 0.2798 0.2714 0.2409 0.2409 0.2436 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.78390735 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403066.39247881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73476368 PAW double counting = 61688.85266034 -60067.41904337 entropy T*S EENTRO = 0.00199474 eigenvalues EBANDS = -2354.28949103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85613966 eV energy without entropy = -416.85813441 energy(sigma->0) = -416.85680458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11718 total energy-change (2. order) :-0.5160767E-01 (-0.2326804E-03) number of electron 674.0000009 magnetization 0.1977871 augmentation part 200.2029352 magnetization 0.1285285 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.580163 electrons x Angstroem Tr[quadrupol] -14423.095868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009847 eV added-field ion interaction -56.820684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46345E-01 rms(broyden)= 0.46277E-01 rms(prec ) = 0.48576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1787 13.3946 7.5115 2.7608 2.7608 2.5136 1.6307 1.6307 1.7669 1.3328 0.9996 0.9996 0.8884 0.8884 0.7546 0.7546 0.6034 0.6034 0.6994 0.5614 0.5614 0.5115 0.4564 0.4564 0.0873 0.3858 0.1635 0.1635 0.3375 0.1612 0.1726 0.1677 0.1887 0.3155 0.3144 0.2962 0.2159 0.2744 0.2411 0.2411 0.2574 0.2467 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.82176132 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403067.63247962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68362178 PAW double counting = 61689.92962518 -60068.49926258 entropy T*S EENTRO = 0.00193051 eigenvalues EBANDS = -2350.08449136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90774734 eV energy without entropy = -416.90967785 energy(sigma->0) = -416.90839084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10950 total energy-change (2. order) :-0.2193880E-01 (-0.1290138E-03) number of electron 674.0000009 magnetization 0.1629058 augmentation part 200.1979002 magnetization 0.1091718 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.584194 electrons x Angstroem Tr[quadrupol] -14423.087469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009984 eV added-field ion interaction -57.215489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28449E-01 rms(broyden)= 0.28447E-01 rms(prec ) = 0.30227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1931 13.2596 8.4799 2.5684 2.5684 2.5494 1.7574 1.7574 1.8526 0.9809 0.9809 1.1906 1.1250 1.1250 0.8915 0.8915 0.6091 0.6091 0.6675 0.5678 0.5678 0.4635 0.4635 0.4949 0.4761 0.0927 0.3755 0.1608 0.1608 0.3192 0.3090 0.3090 0.1612 0.1677 0.1735 0.1885 0.2917 0.2145 0.2721 0.2268 0.2511 0.2511 0.2396 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.42681876 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403068.48157140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66851421 PAW double counting = 61690.76687792 -60069.34000604 entropy T*S EENTRO = 0.00076696 eigenvalues EBANDS = -2348.84263399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92968614 eV energy without entropy = -416.93045309 energy(sigma->0) = -416.92994179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11601 total energy-change (2. order) :-0.2389964E-01 (-0.1506776E-03) number of electron 674.0000009 magnetization 0.1017974 augmentation part 200.1966631 magnetization 0.0673481 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.585486 electrons x Angstroem Tr[quadrupol] -14423.160180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010029 eV added-field ion interaction -55.595178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14011E-01 rms(broyden)= 0.14007E-01 rms(prec ) = 0.15492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 13.1678 9.4229 2.3434 2.3434 2.6308 2.2554 1.8251 1.8251 1.4837 1.4837 0.9785 0.9785 0.9301 0.9301 0.8446 0.8446 0.6295 0.6295 0.5855 0.5855 0.5181 0.5181 0.4559 0.4559 0.0931 0.1606 0.1606 0.3792 0.1612 0.1678 0.1731 0.1885 0.3302 0.3302 0.3197 0.2958 0.2958 0.2144 0.2736 0.2277 0.2482 0.2482 0.2401 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.04708627 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403068.82459050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65298047 PAW double counting = 61690.39792365 -60068.97626472 entropy T*S EENTRO = -0.00026635 eigenvalues EBANDS = -2350.12200204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95358578 eV energy without entropy = -416.95331943 energy(sigma->0) = -416.95349700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11551 total energy-change (2. order) :-0.2695988E-01 (-0.7776463E-04) number of electron 674.0000009 magnetization 0.1229563 augmentation part 200.1979196 magnetization 0.1039844 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.588830 electrons x Angstroem Tr[quadrupol] -14423.253028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010144 eV added-field ion interaction -54.155857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11050E-01 rms(broyden)= 0.11046E-01 rms(prec ) = 0.12343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0697 7.6917 7.6917 2.5147 2.5147 2.1238 2.1238 2.0070 1.0950 1.0950 1.1291 1.1291 0.9222 0.9222 0.8147 0.8147 0.6700 0.5896 0.5896 0.5623 0.5623 0.4663 0.4663 0.1206 0.1206 0.1427 0.3294 0.3294 0.3334 0.3334 0.1626 0.1764 0.1895 0.3021 0.3021 0.2113 0.2780 0.2430 0.2430 0.2342 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.48629193 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403069.42100155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63236452 PAW double counting = 61689.23043361 -60067.81059050 entropy T*S EENTRO = -0.00036201 eigenvalues EBANDS = -2350.96922910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98054566 eV energy without entropy = -416.98018365 energy(sigma->0) = -416.98042499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11316 total energy-change (2. order) :-0.3017386E-01 (-0.4269499E-04) number of electron 674.0000009 magnetization 0.0593085 augmentation part 200.1971898 magnetization 0.0357155 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.590701 electrons x Angstroem Tr[quadrupol] -14423.416807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010208 eV added-field ion interaction -50.802993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11997E-01 rms(broyden)= 0.11996E-01 rms(prec ) = 0.13155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0777 7.8641 7.8641 2.1338 2.1338 2.7197 2.3222 2.3222 1.1000 1.1000 1.2045 1.2045 0.9180 0.9180 0.8704 0.7154 0.7154 0.7002 0.6708 0.5191 0.5191 0.5218 0.5218 0.1194 0.1194 0.4085 0.1429 0.3374 0.3374 0.1626 0.1762 0.3218 0.3126 0.3036 0.2838 0.1896 0.2177 0.2177 0.2516 0.2422 0.2422 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.83909162 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403069.77485964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60857200 PAW double counting = 61688.64387338 -60067.21808639 entropy T*S EENTRO = -0.00038135 eigenvalues EBANDS = -2353.98047657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01071952 eV energy without entropy = -417.01033817 energy(sigma->0) = -417.01059240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10530 total energy-change (2. order) :-0.1513849E-01 (-0.2752424E-04) number of electron 674.0000009 magnetization 0.0465956 augmentation part 200.1960606 magnetization 0.0342528 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.597055 electrons x Angstroem Tr[quadrupol] -14423.528524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010429 eV added-field ion interaction -49.568089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90711E-02 rms(broyden)= 0.90705E-02 rms(prec ) = 0.10094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0783 7.9764 7.9764 2.8777 2.3718 2.3718 2.0967 2.0967 1.3241 1.1070 1.1070 1.2043 0.9208 0.9208 0.9614 0.7418 0.7418 0.7278 0.6755 0.5126 0.5126 0.5346 0.5346 0.4531 0.1256 0.1256 0.3729 0.1427 0.3345 0.3345 0.3154 0.3154 0.1623 0.1824 0.1824 0.1901 0.2070 0.2872 0.2872 0.2465 0.2465 0.2414 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.07377426 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403070.67928400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59059078 PAW double counting = 61687.23947814 -60065.80724106 entropy T*S EENTRO = -0.00031927 eigenvalues EBANDS = -2354.31440431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02585801 eV energy without entropy = -417.02553875 energy(sigma->0) = -417.02575159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9935 total energy-change (2. order) :-0.5620310E-02 (-0.1712345E-04) number of electron 674.0000009 magnetization 0.0570991 augmentation part 200.1948226 magnetization 0.0457192 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.600773 electrons x Angstroem Tr[quadrupol] -14423.632846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010559 eV added-field ion interaction -48.084275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74156E-02 rms(broyden)= 0.74148E-02 rms(prec ) = 0.82596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1005 9.0104 7.9555 2.9399 2.4689 2.4689 2.0267 2.0267 1.6722 1.1009 1.1009 0.9111 0.9111 1.0104 1.0104 0.8324 0.8324 0.8221 0.6864 0.5436 0.5436 0.5542 0.5542 0.4870 0.1288 0.1288 0.1353 0.3987 0.1695 0.1619 0.1834 0.1907 0.2031 0.3360 0.3360 0.3189 0.3189 0.2958 0.2958 0.2781 0.2445 0.2445 0.2391 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.55745790 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403071.26730678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58226995 PAW double counting = 61686.64754160 -60065.21078665 entropy T*S EENTRO = -0.00021749 eigenvalues EBANDS = -2355.21198428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03147832 eV energy without entropy = -417.03126083 energy(sigma->0) = -417.03140583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8959 total energy-change (2. order) :-0.2514670E-02 (-0.6912080E-05) number of electron 674.0000009 magnetization 0.0287252 augmentation part 200.1941331 magnetization 0.0142964 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.602630 electrons x Angstroem Tr[quadrupol] -14423.633034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010625 eV added-field ion interaction -48.232902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70186E-02 rms(broyden)= 0.70183E-02 rms(prec ) = 0.77805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1013 10.2940 6.9723 3.1115 2.5143 2.5143 2.0370 2.0370 1.7435 1.0836 1.0836 0.9054 0.9054 1.0533 1.0533 0.8785 0.8785 0.7947 0.7126 0.5588 0.5588 0.5631 0.5631 0.4905 0.1386 0.1386 0.4018 0.1182 0.3509 0.3509 0.1600 0.1667 0.1699 0.3259 0.3137 0.3137 0.1890 0.3020 0.2063 0.2833 0.2547 0.2429 0.2429 0.2399 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.40876590 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403071.55940847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57903555 PAW double counting = 61686.44698204 -60065.00614867 entropy T*S EENTRO = -0.00014890 eigenvalues EBANDS = -2354.77461789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03399299 eV energy without entropy = -417.03384409 energy(sigma->0) = -417.03394336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7672 total energy-change (2. order) :-0.7024826E-03 (-0.3303626E-05) number of electron 674.0000009 magnetization 0.0064225 augmentation part 200.1940716 magnetization -0.0022384 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.605143 electrons x Angstroem Tr[quadrupol] -14423.645513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010713 eV added-field ion interaction -48.434089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55319E-02 rms(broyden)= 0.55317E-02 rms(prec ) = 0.63143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1294 10.8264 7.9984 2.8058 2.4862 2.4862 1.9867 1.1195 1.1195 1.1332 0.9389 0.9389 0.7314 0.7314 0.8837 0.7946 0.5303 0.5303 0.6577 0.6061 0.5595 0.5595 0.0943 0.4313 0.4057 0.1879 0.1879 0.1662 0.1683 0.1813 0.1813 0.3268 0.3268 0.3023 0.3023 0.2868 0.2663 0.2309 0.2309 0.2279 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.20749040 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403071.92429725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57652354 PAW double counting = 61686.09509889 -60064.65322717 entropy T*S EENTRO = -0.00003794 eigenvalues EBANDS = -2354.20779338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03469548 eV energy without entropy = -417.03465754 energy(sigma->0) = -417.03468283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6971 total energy-change (2. order) :-0.5674999E-03 (-0.1518637E-05) number of electron 674.0000009 magnetization 0.0066968 augmentation part 200.1942675 magnetization 0.0025089 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.606981 electrons x Angstroem Tr[quadrupol] -14423.659490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010778 eV added-field ion interaction -48.581129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48581E-02 rms(broyden)= 0.48579E-02 rms(prec ) = 0.56634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1214 10.8520 7.9997 2.6964 2.6964 2.2404 2.2404 1.1006 1.1006 1.1755 0.7523 0.7523 0.9363 0.9363 0.9146 0.8664 0.5086 0.5086 0.6643 0.6643 0.5857 0.5857 0.5159 0.1185 0.1185 0.4226 0.1626 0.1664 0.1720 0.1720 0.3487 0.3281 0.3281 0.3041 0.3041 0.2821 0.2426 0.2426 0.2315 0.2315 0.2425 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.06038479 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403072.23466974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57474833 PAW double counting = 61685.63192105 -60064.18963698 entropy T*S EENTRO = 0.00002761 eigenvalues EBANDS = -2353.74958547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03526298 eV energy without entropy = -417.03529058 energy(sigma->0) = -417.03527218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7058 total energy-change (2. order) :-0.9091717E-03 (-0.2131500E-05) number of electron 674.0000009 magnetization 0.0025266 augmentation part 200.1943625 magnetization -0.0023251 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.608113 electrons x Angstroem Tr[quadrupol] -14423.571852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010819 eV added-field ion interaction -50.486161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55340E-02 rms(broyden)= 0.55338E-02 rms(prec ) = 0.63294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 10.8647 8.2242 2.9907 2.9907 2.1380 2.1380 1.4983 1.1151 1.1151 1.0842 0.7628 0.7628 0.9427 0.9427 0.8742 0.5223 0.5223 0.6798 0.6798 0.6059 0.6059 0.5628 0.4244 0.4031 0.1179 0.1179 0.3302 0.3302 0.1626 0.1662 0.1691 0.1738 0.3087 0.2986 0.2986 0.2383 0.2383 0.2308 0.2308 0.2750 0.2630 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.15531233 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403072.33729456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57377087 PAW double counting = 61685.64801429 -60064.20641287 entropy T*S EENTRO = 0.00003039 eigenvalues EBANDS = -2351.74114005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03617215 eV energy without entropy = -417.03620253 energy(sigma->0) = -417.03618228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7161 total energy-change (2. order) :-0.7720156E-03 (-0.1737225E-05) number of electron 674.0000009 magnetization 0.0074172 augmentation part 200.1943082 magnetization 0.0032618 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.610685 electrons x Angstroem Tr[quadrupol] -14423.404424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010910 eV added-field ion interaction -54.343812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57490E-02 rms(broyden)= 0.57488E-02 rms(prec ) = 0.64944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1469 10.8224 8.7373 3.2032 3.2032 2.1096 2.1096 1.6507 1.1627 1.1627 1.1126 0.7770 0.7770 0.9460 0.9460 0.8832 0.7589 0.7589 0.5062 0.5062 0.6325 0.5526 0.5526 0.5263 0.4229 0.1138 0.1138 0.3557 0.3306 0.3306 0.1629 0.1662 0.1689 0.1744 0.3003 0.3003 0.2469 0.2469 0.2797 0.2239 0.2625 0.2472 0.2395 0.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.29756980 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403072.82134189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57309424 PAW double counting = 61685.67836922 -60064.23801930 entropy T*S EENTRO = 0.00011606 eigenvalues EBANDS = -2347.39827975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03694416 eV energy without entropy = -417.03706022 energy(sigma->0) = -417.03698285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6294 total energy-change (2. order) :-0.3212361E-03 (-0.1035427E-05) number of electron 674.0000009 magnetization 0.0050930 augmentation part 200.1941036 magnetization -0.0001807 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.612849 electrons x Angstroem Tr[quadrupol] -14423.235523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010988 eV added-field ion interaction -58.193458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58834E-02 rms(broyden)= 0.58832E-02 rms(prec ) = 0.65578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 10.8779 8.8629 3.2722 3.2722 2.2359 2.2359 1.6200 1.2325 1.2325 1.1583 0.7992 0.7992 0.9482 0.9482 0.8958 0.8145 0.7045 0.5021 0.5021 0.6452 0.5600 0.5600 0.5310 0.4595 0.4118 0.1049 0.1049 0.3513 0.3513 0.3321 0.3010 0.3010 0.1636 0.1752 0.1667 0.1695 0.2024 0.2791 0.2400 0.2400 0.2361 0.2571 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.44784694 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403073.33089615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57333829 PAW double counting = 61685.72339003 -60064.28370342 entropy T*S EENTRO = 0.00023559 eigenvalues EBANDS = -2343.03902412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03726540 eV energy without entropy = -417.03750099 energy(sigma->0) = -417.03734393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5300 total energy-change (2. order) :-0.3878643E-04 (-0.4587877E-06) number of electron 674.0000009 magnetization -0.0063694 augmentation part 200.1940586 magnetization -0.0112639 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.614200 electrons x Angstroem Tr[quadrupol] -14423.153693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011036 eV added-field ion interaction -60.154220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57981E-02 rms(broyden)= 0.57980E-02 rms(prec ) = 0.64409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 10.3243 3.5370 2.8716 2.8716 2.2043 1.2619 1.2619 1.1846 1.1846 1.1170 0.9114 0.8270 0.8270 0.7359 0.7359 0.6100 0.6100 0.6688 0.6125 0.0737 0.4174 0.3652 0.3652 0.3879 0.1574 0.1574 0.1737 0.1737 0.1705 0.1671 0.3440 0.3145 0.3060 0.3060 0.2239 0.2788 0.2399 0.2492 0.2492 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.48703599 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403073.67000300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57338172 PAW double counting = 61685.71133330 -60064.27186062 entropy T*S EENTRO = 0.00033288 eigenvalues EBANDS = -2340.73907191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03730419 eV energy without entropy = -417.03763707 energy(sigma->0) = -417.03741515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6084 total energy-change (2. order) : 0.1863435E-04 (-0.4619638E-06) number of electron 674.0000009 magnetization -0.0074413 augmentation part 200.1941905 magnetization -0.0104290 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.615829 electrons x Angstroem Tr[quadrupol] -14423.167322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011095 eV added-field ion interaction -60.313762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57142E-02 rms(broyden)= 0.57140E-02 rms(prec ) = 0.63644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 10.3901 3.9165 2.8603 2.8603 2.5077 1.5719 1.5719 1.1183 1.1037 1.1037 0.8755 0.8755 0.7541 0.7541 0.8120 0.6082 0.6082 0.6788 0.6038 0.5628 0.0700 0.2383 0.2383 0.4154 0.1606 0.1606 0.1821 0.1706 0.1671 0.3480 0.3480 0.3489 0.3311 0.3159 0.2174 0.2357 0.2357 0.2801 0.2485 0.2704 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.32743589 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403074.07374341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57278609 PAW double counting = 61685.56780767 -60064.12839077 entropy T*S EENTRO = 0.00050232 eigenvalues EBANDS = -2340.17523078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03728555 eV energy without entropy = -417.03778787 energy(sigma->0) = -417.03745299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5989 total energy-change (2. order) :-0.7037348E-04 (-0.4741794E-06) number of electron 674.0000009 magnetization -0.0054028 augmentation part 200.1942161 magnetization -0.0089389 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.615174 electrons x Angstroem Tr[quadrupol] -14424.857017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011071 eV added-field ion interaction -27.211426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63783E-02 rms(broyden)= 0.63781E-02 rms(prec ) = 0.74115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0159 10.4715 4.2727 2.9276 2.9276 2.5576 1.5274 1.5274 1.1174 1.1174 1.1108 0.9306 0.8043 0.8043 0.8480 0.8480 0.6478 0.6478 0.0171 0.6789 0.3817 0.3817 0.5940 0.5598 0.4070 0.4010 0.1681 0.1681 0.1665 0.1705 0.1817 0.3414 0.3414 0.2244 0.2244 0.3176 0.2933 0.2933 0.2255 0.2461 0.2461 0.2814 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.42979535 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403074.46165547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57244119 PAW double counting = 61685.58006903 -60064.14043624 entropy T*S EENTRO = 0.00065022 eigenvalues EBANDS = -2372.88976746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03735592 eV energy without entropy = -417.03800615 energy(sigma->0) = -417.03757267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4342 total energy-change (2. order) :-0.3318916E-04 (-0.1667239E-06) number of electron 674.0000009 magnetization -0.0047129 augmentation part 200.1943135 magnetization -0.0092828 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.615441 electrons x Angstroem Tr[quadrupol] -14425.702025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011081 eV added-field ion interaction -10.696989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66029E-02 rms(broyden)= 0.66027E-02 rms(prec ) = 0.74685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 10.5895 4.5091 3.0356 3.0356 2.5574 1.5261 1.5261 1.0621 1.0621 1.0493 1.0493 0.8425 0.8425 0.8485 0.8485 0.7263 0.7263 0.6077 0.6077 0.6592 0.6443 0.0168 0.5464 0.0698 0.4134 0.4134 0.1658 0.1710 0.1710 0.1733 0.1918 0.3477 0.3454 0.3243 0.3243 0.3047 0.2279 0.2279 0.2909 0.2452 0.2452 0.2723 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.94422233 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403074.63157981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57218671 PAW double counting = 61685.59361091 -60064.15346827 entropy T*S EENTRO = 0.00077061 eigenvalues EBANDS = -2389.23467904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03738911 eV energy without entropy = -417.03815973 energy(sigma->0) = -417.03764598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4077 total energy-change (2. order) : 0.1825050E-04 (-0.9734615E-07) number of electron 674.0000009 magnetization -0.0046810 augmentation part 200.1944224 magnetization -0.0098538 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.616185 electrons x Angstroem Tr[quadrupol] -14426.081788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011108 eV added-field ion interaction -3.356026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67542E-02 rms(broyden)= 0.67540E-02 rms(prec ) = 0.74963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 10.5949 4.6854 3.0694 3.0694 2.6335 1.5314 1.5314 1.1672 1.1672 1.0507 1.0507 0.8407 0.8407 0.8423 0.8423 0.7036 0.7036 0.6519 0.6519 0.6538 0.6538 0.0150 0.5503 0.0289 0.4390 0.4201 0.3513 0.3319 0.3319 0.3415 0.1657 0.1702 0.1702 0.1690 0.1797 0.1944 0.2261 0.3048 0.2923 0.2751 0.2667 0.2667 0.2439 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.28515901 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403074.78165949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57200555 PAW double counting = 61685.59575357 -60064.15542881 entropy T*S EENTRO = 0.00089175 eigenvalues EBANDS = -2396.42563989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03737086 eV energy without entropy = -417.03826262 energy(sigma->0) = -417.03766811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2959 total energy-change (2. order) : 0.5967486E-05 (-0.1704203E-07) number of electron 674.0000009 magnetization -0.0046810 augmentation part 200.1944224 magnetization -0.0098538 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.616185 electrons x Angstroem Tr[quadrupol] -14426.269420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011108 eV added-field ion interaction 0.320917 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96210205 Ewald energy TEWEN = 353025.92091413 -Hartree energ DENC = -403074.79776798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57199204 PAW double counting = 61685.59621403 -60064.15587167 entropy T*S EENTRO = 0.00090150 eigenvalues EBANDS = -2400.08648232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03736490 eV energy without entropy = -417.03826639 energy(sigma->0) = -417.03766539 -------------------------------------------------------------------------------------------------------- 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 -73.6337 2 -73.6254 3 -73.6260 4 -73.6312 5 -73.6357 6 -73.6332 7 -73.6320 8 -73.6382 9 -73.6405 10 -73.6237 11 -73.6340 12 -73.6214 13 -73.6358 14 -73.6239 15 -73.6393 16 -73.6294 17 -74.1451 18 -74.1601 19 -74.1469 20 -74.1467 21 -74.1405 22 -74.1566 23 -74.1501 24 -74.1687 25 -74.1512 26 -74.1439 27 -74.1476 28 -74.1450 29 -74.1517 30 -74.1504 31 -74.1505 32 -74.1621 33 -74.1984 34 -74.1465 35 -74.1729 36 -74.1547 37 -74.1395 38 -74.1374 39 -74.1445 40 -74.1438 41 -74.1583 42 -74.1469 43 -74.1510 44 -74.1504 45 -74.1414 46 -74.1478 47 -74.1677 48 -74.1351 49 -73.7276 50 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70271 E6 (eV) : -19.9338 E8 (eV) : -17.7689 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 388621.73354387878.39794************ -497.06171 -138.17303 113.74589 Hartree399005.20814398433.37227************ -313.65133 -133.66635 97.01404 E(xc) -2990.75954 -2991.42386 -3009.92838 -0.72324 0.01256 0.07380 Local ************************805625.05188 791.43643 265.89871 -212.27600 n-local 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of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.892E+00 0.347E-01 0.287E+04 0.876E+00 -.473E-02 -.287E+04 0.169E-01 -.317E-01 -.101E+01 0.103E-02 -.812E-03 -.175E-01 0.105E+00 -.164E+01 0.287E+04 -.971E-01 0.164E+01 -.287E+04 -.970E-02 0.835E-02 -.102E+01 0.973E-03 -.856E-03 -.190E-01 -.362E+00 -.928E+00 0.287E+04 0.373E+00 0.944E+00 -.287E+04 -.838E-02 -.132E-01 -.103E+01 -.182E-02 -.251E-02 -.181E-01 0.614E+00 -.260E+01 0.287E+04 -.612E+00 0.259E+01 -.287E+04 -.105E-02 0.621E-02 -.104E+01 -.156E-02 -.197E-02 -.181E-01 0.471E+00 0.196E+01 0.287E+04 -.478E+00 -.195E+01 -.287E+04 0.976E-02 -.175E-01 -.104E+01 0.518E-03 0.137E-02 -.171E-01 -.355E-01 0.718E+00 0.286E+04 0.416E-01 -.726E+00 -.286E+04 -.227E-02 0.411E-02 -.108E+01 -.113E-02 0.725E-03 -.165E-01 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-.667E+01 -.111E-01 -.558E-02 -.125E-01 ----------------------------------------------------------------------------------------------- -.686E+02 -.241E+02 -.453E+02 -.512E-12 -.256E-12 -.362E-10 0.685E+02 0.241E+02 0.403E+02 0.803E-01 -.159E-01 0.503E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00282 6.36618 0.01840 0.001554 -0.002541 -0.010691 9.61905 8.76633 0.01527 -0.001216 0.000809 -0.007549 8.23270 6.36676 0.01574 0.000850 0.000472 -0.014019 6.84469 8.76706 0.02301 -0.000147 -0.000531 -0.009818 12.38835 3.96437 0.01937 0.003338 -0.002478 -0.009200 11.00444 1.56212 0.02938 0.002743 -0.003153 -0.003801 9.61852 3.96403 0.01957 0.001939 -0.002941 -0.012682 2.68979 1.56598 0.02263 0.001186 -0.001753 -0.006617 15.16053 8.76629 0.02805 0.001688 -0.001471 -0.011027 13.77239 6.36744 0.01530 0.001620 -0.002388 -0.005886 12.38804 8.76529 0.02200 0.003022 -0.003118 -0.003504 5.45908 6.36649 0.01354 0.000592 0.001912 -0.012467 8.23138 1.56195 0.02539 0.002227 -0.004070 -0.007665 6.84682 3.96338 0.01693 -0.000025 -0.001816 -0.020679 5.46032 1.56311 0.02615 -0.000623 -0.002504 -0.003379 4.07378 3.96397 0.01588 -0.000432 -0.000375 -0.005477 12.38886 7.16131 2.31689 0.002331 -0.000082 -0.007099 11.00540 4.75849 2.31312 0.003570 0.001975 -0.017653 9.61981 7.16438 2.31115 0.006594 -0.000702 -0.023401 13.77572 4.76093 2.30820 0.005091 -0.000423 -0.006633 11.00478 9.56140 2.32218 0.005479 0.005618 -0.008715 4.08055 2.36427 2.32266 0.011194 0.007923 0.016398 8.23562 9.56705 2.31243 0.000547 0.009311 -0.010863 12.39507 2.36044 2.32254 0.003751 0.001797 -0.006161 8.23278 4.76056 2.30648 -0.001364 -0.005025 -0.023507 6.84496 7.16191 2.30874 -0.000530 -0.003386 -0.029598 5.46025 4.76016 2.30482 0.001698 -0.005583 -0.015569 15.16041 7.15978 2.31350 -0.001471 0.000107 -0.012536 9.61926 2.35735 2.31924 -0.004078 0.003811 -0.012385 13.77423 9.56119 2.32475 -0.001128 0.000979 -0.005556 6.84705 2.36074 2.32014 -0.001305 0.006849 -0.008883 16.54806 9.55776 2.33040 -0.002643 0.007727 -0.011627 5.46503 3.15617 4.57753 0.033639 0.013679 0.041532 4.07038 5.55512 4.55305 -0.008509 0.000757 -0.011674 2.68926 3.15512 4.57844 0.004683 0.000391 -0.009330 12.38606 5.55248 4.56743 0.005498 0.001325 -0.011890 6.84666 0.75736 4.58578 -0.001902 -0.003892 -0.006752 11.00362 7.95967 4.57834 0.005017 0.005213 -0.013359 4.07471 0.76053 4.58167 0.005161 0.010943 -0.009821 13.77527 7.96333 4.57489 0.004761 0.006615 -0.006780 9.62465 5.55530 4.55761 0.014168 -0.000653 -0.054700 8.23820 3.15299 4.56556 -0.005091 -0.005110 -0.029339 6.84853 5.55723 4.54697 -0.006987 0.013015 -0.047036 11.00940 3.14697 4.57247 0.016498 -0.009002 -0.040388 8.23206 7.97694 4.55408 -0.003046 0.038612 -0.067055 1.30281 0.75804 4.58422 0.000270 0.011402 -0.005972 5.46067 7.95735 4.57941 0.001190 0.017274 -0.030841 9.61936 0.75522 4.58740 0.001667 0.007384 -0.012055 6.84398 3.94702 6.83660 -0.016390 0.002635 -0.013404 5.45681 1.54536 6.88621 -0.012643 -0.026568 -0.001699 4.05555 3.95047 6.84994 -0.035781 0.005439 0.002242 8.23335 1.55038 6.88408 0.007372 -0.015328 -0.028358 5.45800 6.36238 6.82833 -0.027801 0.046054 -0.046181 15.15640 8.75661 6.88924 -0.002751 0.012142 -0.009363 13.75729 6.36302 6.84318 -0.004254 0.005806 -0.000573 12.38655 8.75802 6.88539 0.002661 0.003526 -0.006072 2.68276 1.54865 6.88509 0.005409 0.006864 -0.008771 12.38224 3.95300 6.87582 0.019339 0.005690 -0.009481 11.00146 1.55077 6.88889 0.013730 -0.003113 -0.014818 9.63617 3.94889 6.84586 0.067657 -0.001087 -0.087826 9.61853 8.76080 6.87810 0.018836 0.033825 -0.008878 8.25252 6.39026 6.79598 0.065504 0.116906 -0.159570 6.84804 8.76001 6.88098 -0.007841 0.029877 -0.011320 11.00388 6.35715 6.87422 0.019023 0.008505 -0.012322 8.21694 4.01075 9.35195 -0.223026 0.180665 -0.029859 8.18706 5.42810 8.69113 -0.106414 0.021525 0.038464 5.56666 4.87541 9.54402 -0.061384 0.022265 -0.048319 4.69672 6.14705 9.52484 -0.171558 -0.033788 -0.031621 7.61200 4.77526 9.18287 0.119621 -0.193026 -0.313698 4.67456 5.20062 9.28033 0.206384 0.089471 0.253754 8.59889 3.39829 11.08727 0.278395 -0.300130 0.517062 6.48553 4.63879 11.44312 0.166293 -0.181294 0.914578 7.75490 4.17304 11.98560 -0.433446 0.050236 -0.240261 ----------------------------------------------------------------------------------- total drift: -0.002043 -0.000056 -0.014791 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7400711235 eV energy without entropy= -454.7409726194 energy(sigma->0) = -454.74037162 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.214 7.202 7.792 9 0.376 0.214 7.202 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.201 7.792 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.272 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.366 0.273 7.198 7.837 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.198 7.838 26 0.365 0.274 7.199 7.838 27 0.366 0.274 7.199 7.839 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.367 0.277 7.190 7.833 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.275 7.199 7.840 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.274 7.199 7.839 45 0.367 0.274 7.202 7.843 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.194 7.835 48 0.365 0.273 7.199 7.837 49 0.362 0.219 7.209 7.790 50 0.374 0.213 7.207 7.794 51 0.365 0.212 7.210 7.787 52 0.375 0.214 7.206 7.795 53 0.368 0.216 7.214 7.798 54 0.375 0.214 7.205 7.794 55 0.376 0.215 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.377 0.217 7.216 7.810 61 0.377 0.217 7.201 7.794 62 0.385 0.228 7.226 7.839 63 0.375 0.215 7.204 7.794 64 0.376 0.216 7.203 7.795 65 1.155 0.654 0.353 2.162 66 1.166 0.679 0.346 2.192 67 1.154 0.644 0.349 2.147 68 1.178 0.628 0.351 2.156 69 0.149 0.638 0.000 0.787 70 0.148 0.638 0.000 0.786 71 0.155 0.623 0.000 0.778 72 0.155 0.621 0.000 0.777 73 0.521 0.699 0.106 1.326 -------------------------------------------------- tot 29.47 21.46 462.39 513.32 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 0.000 0.000 0.000 6 0.000 0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 8 -0.000 0.000 0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 13 0.000 0.000 0.000 0.000 14 0.000 0.000 0.000 0.000 15 0.000 0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 0.000 0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 0.000 -0.000 0.000 0.000 35 0.000 -0.000 0.000 0.000 36 0.000 -0.000 0.000 0.000 37 0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 0.000 -0.000 0.000 0.000 40 0.000 0.000 0.000 0.000 41 -0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 0.000 0.000 44 0.000 -0.000 0.000 0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 0.000 0.000 49 0.000 -0.000 0.000 0.000 50 0.000 -0.000 0.000 0.000 51 0.000 -0.000 0.000 0.000 52 0.000 -0.000 0.000 0.000 53 0.000 -0.000 0.000 0.000 54 0.000 0.000 0.000 0.000 55 0.000 0.000 0.000 0.000 56 0.000 0.000 0.000 0.000 57 0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 0.000 -0.000 0.000 0.000 60 0.000 -0.000 0.000 0.000 61 0.000 -0.000 0.000 0.000 62 0.000 0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 -0.000 0.000 0.000 66 -0.000 0.000 0.000 0.000 67 -0.000 0.000 0.000 0.000 68 0.000 -0.000 0.000 0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 -0.000 0.000 71 -0.000 0.000 0.000 0.000 72 -0.000 0.000 0.000 0.000 73 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.00 0.00 0.01 0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 7337.775 User time (sec): 5769.127 System time (sec): 1568.648 Elapsed time (sec): 7343.788 Maximum memory used (kb): 215436. Average memory used (kb): N/A Minor page faults: 182654 Major page faults: 0 Voluntary context switches: 3208