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 2024.09.19 09:35:25 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 12 2.77 4 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 2 2.77 8 2.77 9 2.77 3 2.77 12 2.77 23 2.80 32 2.80 26 2.81 5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.911 0.163 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.81 32 2.81 7 0.661 0.413 0.001- 5 2.77 3 2.77 1 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80 25 2.80 8 0.161 0.163 0.001- 5 2.77 6 2.77 16 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80 28 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80 20 2.80 11 0.661 0.913 0.001- 1 2.77 2 2.77 15 2.77 10 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 14 2.77 9 2.77 3 2.77 4 2.77 16 2.77 10 2.77 28 2.80 26 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 6 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.411 0.413 0.001- 7 2.77 12 2.77 15 2.77 13 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.411 0.163 0.001- 11 2.77 16 2.77 2 2.77 14 2.77 13 2.77 8 2.77 31 2.80 21 2.80 22 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 2.77 20 2.80 27 2.80 22 2.80 17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 19 2.77 18 2.77 21 2.77 30 2.77 20 2.77 28 2.77 10 2.80 1 2.80 11 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 24 2.77 44 2.77 19 2.77 25 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 25 2.77 18 2.77 41 2.78 3 2.80 1 2.80 2 2.81 20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 27 2.77 22 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.494 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 37 2.77 15 2.80 11 2.80 2 2.80 22 0.245 0.246 0.080- 31 2.77 39 2.77 24 2.77 27 2.77 35 2.77 20 2.77 33 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.81 23 0.245 0.996 0.080- 39 2.77 21 2.77 46 2.77 24 2.77 45 2.77 19 2.77 32 2.77 22 2.77 26 2.78 4 2.80 8 2.80 2 2.80 24 0.995 0.246 0.080- 46 2.76 44 2.77 20 2.77 22 2.77 35 2.77 23 2.77 18 2.77 29 2.78 32 2.78 5 2.80 8 2.80 6 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77 29 2.78 14 2.80 3 2.80 7 2.80 26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 43 2.77 28 2.77 27 2.77 19 2.77 23 2.78 12 2.80 3 2.80 4 2.81 27 0.244 0.496 0.080- 34 2.76 43 2.77 28 2.77 22 2.77 20 2.77 31 2.77 25 2.77 26 2.77 33 2.77 14 2.80 16 2.80 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 27 2.77 20 2.77 47 2.77 26 2.77 32 2.77 17 2.77 30 2.78 12 2.80 10 2.80 9 2.80 29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 48 2.77 30 2.77 25 2.78 32 2.78 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.77 28 2.78 9 2.80 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.76 22 2.77 42 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 15 2.80 14 2.80 13 2.80 32 0.995 0.996 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.329 0.158- 31 2.76 43 2.77 22 2.77 35 2.77 37 2.77 27 2.77 42 2.77 34 2.77 39 2.78 49 2.78 51 2.78 50 2.80 34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.77 36 2.78 43 2.78 53 2.78 55 2.79 51 2.80 35 0.079 0.329 0.158- 51 2.76 24 2.77 34 2.77 22 2.77 33 2.77 39 2.77 36 2.77 46 2.78 20 2.78 44 2.78 58 2.79 57 2.80 36 0.828 0.579 0.158- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 55 2.77 38 2.77 35 2.77 34 2.78 40 2.78 64 2.80 58 2.80 37 0.578 0.079 0.158- 48 2.76 30 2.76 42 2.77 40 2.77 31 2.77 33 2.77 21 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.82 38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 45 2.77 36 2.77 40 2.77 41 2.78 37 2.78 56 2.79 61 2.79 64 2.80 39 0.328 0.079 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78 33 2.78 50 2.79 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 55 2.77 34 2.77 36 2.78 56 2.80 54 2.80 41 0.578 0.578 0.158- 43 2.77 42 2.77 44 2.77 25 2.77 36 2.77 18 2.77 38 2.78 19 2.78 45 2.78 62 2.79 64 2.79 60 2.82 42 0.579 0.329 0.158- 48 2.76 29 2.76 44 2.76 41 2.77 37 2.77 31 2.77 43 2.77 25 2.77 33 2.77 49 2.78 60 2.82 52 2.83 43 0.329 0.578 0.158- 25 2.76 41 2.77 27 2.77 53 2.77 33 2.77 26 2.77 42 2.77 45 2.77 47 2.77 34 2.78 49 2.80 62 2.80 44 0.828 0.329 0.158- 42 2.76 41 2.77 29 2.77 24 2.77 36 2.77 48 2.77 46 2.77 18 2.77 35 2.78 58 2.79 59 2.80 60 2.82 45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 47 2.77 23 2.77 38 2.77 46 2.77 43 2.77 41 2.78 63 2.79 61 2.80 62 2.80 46 0.078 0.079 0.158- 32 2.76 24 2.76 23 2.77 44 2.77 48 2.77 45 2.77 47 2.77 39 2.77 35 2.78 57 2.79 59 2.79 63 2.80 47 0.078 0.829 0.158- 53 2.76 26 2.77 32 2.77 28 2.77 34 2.77 45 2.77 40 2.77 46 2.77 43 2.77 48 2.78 63 2.79 54 2.80 48 0.828 0.079 0.158- 42 2.76 37 2.76 30 2.77 32 2.77 44 2.77 40 2.77 46 2.77 29 2.77 47 2.78 59 2.79 54 2.80 52 2.82 49 0.414 0.409 0.236- 52 2.75 60 2.76 50 2.77 42 2.78 33 2.78 62 2.80 43 2.80 51 2.80 53 2.80 50 0.412 0.160 0.237- 56 2.76 61 2.77 49 2.77 57 2.77 52 2.78 51 2.78 37 2.79 39 2.79 33 2.80 51 0.161 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.78 55 2.79 34 2.80 53 2.80 49 2.80 52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.77 50 2.78 48 2.82 37 2.82 42 2.83 53 0.162 0.663 0.235- 68 2.68 47 2.76 63 2.76 43 2.77 54 2.78 62 2.78 34 2.78 51 2.80 55 2.80 49 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80 40 2.80 55 0.909 0.663 0.236- 56 2.75 64 2.75 36 2.77 40 2.77 54 2.78 58 2.78 51 2.79 34 2.79 53 2.80 56 0.661 0.912 0.237- 55 2.75 50 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 37 2.80 40 2.80 57 0.162 0.161 0.237- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.77 58 2.78 46 2.79 39 2.80 35 2.80 58 0.911 0.411 0.237- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.79 36 2.80 59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.79 44 2.80 60 0.662 0.411 0.238- 49 2.76 58 2.76 52 2.76 59 2.76 64 2.77 62 2.78 44 2.82 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.75 63 2.76 50 2.77 64 2.77 56 2.77 57 2.77 38 2.79 45 2.80 39 2.80 62 0.413 0.663 0.237- 66 2.27 64 2.75 61 2.75 63 2.77 53 2.78 60 2.78 41 2.79 49 2.80 45 2.80 43 2.80 63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.76 59 2.77 62 2.77 54 2.78 47 2.79 45 2.79 46 2.80 64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.560 0.374 0.325- 69 1.40 71 1.47 66 1.99 66 0.451 0.575 0.309- 69 1.01 65 1.99 62 2.27 67 0.254 0.495 0.326- 70 0.98 68 1.55 68 0.113 0.634 0.324- 70 0.97 67 1.55 53 2.68 69 0.434 0.500 0.322- 66 1.01 65 1.40 70 0.157 0.537 0.315- 68 0.97 67 0.98 71 0.588 0.359 0.374- 65 1.47 72 0.333 0.477 0.396- 73 0.456 0.495 0.388- 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) 0.660982230 0.663082120 0.000918570 0.411094410 0.912961220 0.000754710 0.411146350 0.663032080 0.001025270 0.161086450 0.913065620 0.000917650 0.911181390 0.412865780 0.001012180 0.911155440 0.162953790 0.000995520 0.661121390 0.413013950 0.000903730 0.160978720 0.163084030 0.000905970 0.911104710 0.913038070 0.001097970 0.910973900 0.663020290 0.000969690 0.661009160 0.912973890 0.000937000 0.161125070 0.662981380 0.001018680 0.661161320 0.162887320 0.000960450 0.411139420 0.412965530 0.001046850 0.411088260 0.162962450 0.001013160 0.161103710 0.412921350 0.000982390 0.744479070 0.746024810 0.080002850 0.744557540 0.496074710 0.080015140 0.494463740 0.746251980 0.080113860 0.994854090 0.496040660 0.080121420 0.494429180 0.996063980 0.080021870 0.244596640 0.246425500 0.080192690 0.244624280 0.996281880 0.079831660 0.995011820 0.246450260 0.080268870 0.494189060 0.496322340 0.080133940 0.244595420 0.745875430 0.080163330 0.244460190 0.496077700 0.080186350 0.994856780 0.745629440 0.080122870 0.744619360 0.246134030 0.080041990 0.744456010 0.996133520 0.080120250 0.494065220 0.246279710 0.080142140 0.994954210 0.995508420 0.080265710 0.328398000 0.329103300 0.157988370 0.077958720 0.578954010 0.157443390 0.078608820 0.328963250 0.158098080 0.827821580 0.578556380 0.157532970 0.578408130 0.079274400 0.157858970 0.578124940 0.828821650 0.157661380 0.328262370 0.078716580 0.157621800 0.827873030 0.829442040 0.157534010 0.578365130 0.578211420 0.157937670 0.578731230 0.328579920 0.157792270 0.328810470 0.578465940 0.157803400 0.827965720 0.328859260 0.157838660 0.327996970 0.829128260 0.157581660 0.077813140 0.079051790 0.157609090 0.078387690 0.828589820 0.157962060 0.827742100 0.079255830 0.157891130 0.414186880 0.409376510 0.236380730 0.412214980 0.160479840 0.236566120 0.160588260 0.411235050 0.236117050 0.662038070 0.161670440 0.237881970 0.161929230 0.662816210 0.235422020 0.910856730 0.912331700 0.236742890 0.909159240 0.662808320 0.235564480 0.661348530 0.911881140 0.236569040 0.161937000 0.160579010 0.236597840 0.910875050 0.411382440 0.236646020 0.911809300 0.161376920 0.236625500 0.662372280 0.410635570 0.237829890 0.411985260 0.911099250 0.236632550 0.412666360 0.662549960 0.236730380 0.162185330 0.911966690 0.236652480 0.661505290 0.661199670 0.236697570 0.559816700 0.373708580 0.324706340 0.451439400 0.574776740 0.309076050 0.253505000 0.494990100 0.325680340 0.113498500 0.633628610 0.323987110 0.433870770 0.500427650 0.321969740 0.156969260 0.537017370 0.314677270 0.588353760 0.359310660 0.374428190 0.333205800 0.477044230 0.395795970 0.455914650 0.494669670 0.388444240 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) 0.66098223 0.66308212 0.00091857 0.41109441 0.91296122 0.00075471 0.41114635 0.66303208 0.00102527 0.16108645 0.91306562 0.00091765 0.91118139 0.41286578 0.00101218 0.91115544 0.16295379 0.00099552 0.66112139 0.41301395 0.00090373 0.16097872 0.16308403 0.00090597 0.91110471 0.91303807 0.00109797 0.91097390 0.66302029 0.00096969 0.66100916 0.91297389 0.00093700 0.16112507 0.66298138 0.00101868 0.66116132 0.16288732 0.00096045 0.41113942 0.41296553 0.00104685 0.41108826 0.16296245 0.00101316 0.16110371 0.41292135 0.00098239 0.74447907 0.74602481 0.08000285 0.74455754 0.49607471 0.08001514 0.49446374 0.74625198 0.08011386 0.99485409 0.49604066 0.08012142 0.49442918 0.99606398 0.08002187 0.24459664 0.24642550 0.08019269 0.24462428 0.99628188 0.07983166 0.99501182 0.24645026 0.08026887 0.49418906 0.49632234 0.08013394 0.24459542 0.74587543 0.08016333 0.24446019 0.49607770 0.08018635 0.99485678 0.74562944 0.08012287 0.74461936 0.24613403 0.08004199 0.74445601 0.99613352 0.08012025 0.49406522 0.24627971 0.08014214 0.99495421 0.99550842 0.08026571 0.32839800 0.32910330 0.15798837 0.07795872 0.57895401 0.15744339 0.07860882 0.32896325 0.15809808 0.82782158 0.57855638 0.15753297 0.57840813 0.07927440 0.15785897 0.57812494 0.82882165 0.15766138 0.32826237 0.07871658 0.15762180 0.82787303 0.82944204 0.15753401 0.57836513 0.57821142 0.15793767 0.57873123 0.32857992 0.15779227 0.32881047 0.57846594 0.15780340 0.82796572 0.32885926 0.15783866 0.32799697 0.82912826 0.15758166 0.07781314 0.07905179 0.15760909 0.07838769 0.82858982 0.15796206 0.82774210 0.07925583 0.15789113 0.41418688 0.40937651 0.23638073 0.41221498 0.16047984 0.23656612 0.16058826 0.41123505 0.23611705 0.66203807 0.16167044 0.23788197 0.16192923 0.66281621 0.23542202 0.91085673 0.91233170 0.23674289 0.90915924 0.66280832 0.23556448 0.66134853 0.91188114 0.23656904 0.16193700 0.16057901 0.23659784 0.91087505 0.41138244 0.23664602 0.91180930 0.16137692 0.23662550 0.66237228 0.41063557 0.23782989 0.41198526 0.91109925 0.23663255 0.41266636 0.66254996 0.23673038 0.16218533 0.91196669 0.23665248 0.66150529 0.66119967 0.23669757 0.55981670 0.37370858 0.32470634 0.45143940 0.57477674 0.30907605 0.25350500 0.49499010 0.32568034 0.11349850 0.63362861 0.32398711 0.43387077 0.50042765 0.32196974 0.15696926 0.53701737 0.31467727 0.58835376 0.35931066 0.37442819 0.33320580 0.47704423 0.39579597 0.45591465 0.49466967 0.38844424 position of ions in cartesian coordinates (Angst): 11.00400536 6.36660714 0.02668667 9.61871642 8.76583042 0.02192615 8.23382277 6.36612668 0.02978657 6.84748213 8.76683282 0.02665995 12.39087662 3.96414583 0.02940627 11.00521448 1.56460675 0.02892226 9.61930800 3.96556849 0.02625554 2.68880287 1.56585726 0.02632061 15.16270618 8.76656830 0.03189868 13.77529503 6.36601347 0.02817183 12.38956627 8.76595207 0.02722211 5.46158102 6.36563988 0.02959511 8.23318643 1.56396854 0.02790339 6.84751471 3.96510358 0.03041352 5.46106813 1.56468990 0.02943474 4.07514912 3.96467939 0.02854080 12.38951499 7.16298440 2.32427574 11.00479929 4.76307941 2.32463280 9.61887956 7.16516558 2.32750085 13.77962312 4.76275247 2.32772049 11.00331654 9.56374460 2.32482832 4.07786552 2.36606342 2.32979105 8.23496274 9.56583678 2.31930226 12.39778015 2.36630115 2.33200427 8.23036194 4.76545703 2.32808423 6.84652732 7.16155012 2.32893808 5.46028701 4.76310811 2.32960686 15.16323568 7.15918824 2.32776262 9.61995121 2.36326486 2.32541286 13.77572426 9.56441229 2.32768650 6.84289031 2.36466361 2.32832246 16.54950732 9.55841037 2.33191246 5.46528293 3.15989733 4.58994319 4.07372263 5.55884802 4.57411020 2.69511913 3.15855263 4.59313053 12.38517225 5.55503017 4.57671272 6.85220618 0.76115604 4.58618381 11.00414362 7.95796127 4.58044334 4.07577314 0.75580011 4.57929345 13.77651459 7.96391797 4.57674293 9.61756149 5.55171802 4.58847023 8.23780086 3.15487208 4.58424601 6.85218508 5.55416180 4.58456936 11.00258700 3.15755417 4.58559375 8.23269973 7.96090520 4.57812728 1.30092602 0.75901864 4.57892419 5.46232202 7.95573535 4.58917882 9.61644381 0.76097774 4.58711813 6.86140605 3.93064348 6.86743031 5.45979773 1.54085303 6.87281634 4.06008646 3.94848832 6.85976977 8.23616115 1.55228462 6.91104496 5.46958105 6.36405399 6.83957748 15.15604112 8.75978606 6.87795194 13.75400103 6.36397824 6.84371628 12.38727123 8.75545999 6.87290117 2.68554077 1.54180522 6.87373788 12.37925744 3.94990349 6.87513763 11.00372246 1.54946638 6.87454147 9.61999207 3.94273239 6.90953191 9.61827145 8.74795265 6.87474629 8.24800236 6.36149758 6.87758849 6.85357344 8.75628141 6.87532531 10.99936921 6.34853273 6.87663528 8.27826581 3.58817655 9.43350231 8.19130876 5.51873981 8.97940469 5.55453685 4.75266548 9.46179936 4.77083445 6.08380819 9.41260694 7.58437672 4.80487432 9.35399748 4.71723088 5.15619185 9.14213364 8.51483917 3.44993440 10.87804197 6.33868956 4.58035756 11.49882752 7.79685592 4.74958886 11.28524203 -------------------------------------------------------------------------------------------------------- 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) : 0.4226771E+04 (-0.2538198E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14450.871446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009624 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191605 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404805.38512048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68384153 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00087370 eigenvalues EBANDS = 2481.60937830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.77062818 eV energy without entropy = 4226.76975449 energy(sigma->0) = 4226.77033695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4329317E+04 (-0.3925836E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14450.871446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009624 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191605 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404805.38512048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68384153 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00357027 eigenvalues EBANDS = -1847.70988751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.54594106 eV energy without entropy = -102.54951132 energy(sigma->0) = -102.54713115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3225725E+03 (-0.3019729E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14450.871446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009624 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191605 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404805.38512048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68384153 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00813787 eigenvalues EBANDS = -2170.28697220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.11845815 eV energy without entropy = -425.12659602 energy(sigma->0) = -425.12117077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.8658378E+01 (-0.8544223E+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 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14450.871446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009624 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191605 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404805.38512048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68384153 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01168707 eigenvalues EBANDS = -2178.94889973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.77683647 eV energy without entropy = -433.78852354 energy(sigma->0) = -433.78073216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.3062577E+00 (-0.3052746E+00) number of electron 674.0000009 magnetization 69.8711389 augmentation part 188.3047740 magnetization 53.6348275 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14450.871446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98232E+01 rms(broyden)= 0.98228E+01 rms(prec ) = 0.98998E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191605 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404805.38512048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68384153 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01156806 eigenvalues EBANDS = -2179.25503845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.08309420 eV energy without entropy = -434.09466226 energy(sigma->0) = -434.08695022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9682 total energy-change (2. order) : 0.4706282E+02 (-0.1087802E+02) number of electron 674.0000010 magnetization 67.3609169 augmentation part 199.5775516 magnetization 50.1265484 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.791054 electrons x Angstroem Tr[quadrupol] -14437.513634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018307 eV added-field ion interaction 1.869286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73331E+01 rms(broyden)= 0.73324E+01 rms(prec ) = 0.78976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 0.8549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50327186 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -403967.98984914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87615760 PAW double counting = 51949.27674944 -50241.08093414 entropy T*S EENTRO = 0.01239003 eigenvalues EBANDS = -2885.96587719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.02027616 eV energy without entropy = -387.03266618 energy(sigma->0) = -387.02440616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11374 total energy-change (2. order) :-0.4024855E+03 (-0.4172091E+02) number of electron 674.0000009 magnetization 66.0014422 augmentation part 181.8448878 magnetization 46.9684787 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.528869 electrons x Angstroem Tr[quadrupol] -14458.001695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.247052 eV added-field ion interaction -112.826787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15576E+02 rms(broyden)= 0.15575E+02 rms(prec ) = 0.20541E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5551 0.9880 0.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1239.57845380 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404802.54551126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.50447747 PAW double counting = 55512.08869126 -53833.82316695 entropy T*S EENTRO = -0.01675692 eigenvalues EBANDS = -2297.63980872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -789.50580594 eV energy without entropy = -789.48904903 energy(sigma->0) = -789.50022030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9923 total energy-change (2. order) : 0.3050513E+03 (-0.8800052E+01) number of electron 674.0000010 magnetization 62.8543200 augmentation part 194.9976031 magnetization 52.3260313 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.935474 electrons x Angstroem Tr[quadrupol] -14456.357181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025602 eV added-field ion interaction 24.539456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87004E+01 rms(broyden)= 0.87000E+01 rms(prec ) = 0.97987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6094 1.3440 0.3322 0.1519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.16614648 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404628.06000237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.03242267 PAW double counting = 57306.92870934 -55650.46962047 entropy T*S EENTRO = 0.01136726 eigenvalues EBANDS = -2283.41137085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.45453255 eV energy without entropy = -484.46589981 energy(sigma->0) = -484.45832164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) : 0.5167578E+02 (-0.7356826E+01) number of electron 674.0000010 magnetization 60.3009568 augmentation part 199.5986158 magnetization 49.9086529 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.199037 electrons x Angstroem Tr[quadrupol] -14434.031303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042060 eV added-field ion interaction -38.608252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64789E+01 rms(broyden)= 0.64788E+01 rms(prec ) = 0.90177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7000 1.7185 0.6393 0.3251 0.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.00198037 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -403933.56291149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.44079957 PAW double counting = 60229.10388062 -58604.94482364 entropy T*S EENTRO = -0.00128776 eigenvalues EBANDS = -2837.16421044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.77875737 eV energy without entropy = -432.77746961 energy(sigma->0) = -432.77832812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) : 0.6435735E+02 (-0.3098701E+01) number of electron 674.0000010 magnetization 58.0657220 augmentation part 200.7950907 magnetization 40.5997209 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.680937 electrons x Angstroem Tr[quadrupol] -14460.943572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013565 eV added-field ion interaction -21.925759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27352E+01 rms(broyden)= 0.27346E+01 rms(prec ) = 0.30262E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 2.0508 0.4942 0.4942 0.3727 0.1165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.71296878 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404536.76555887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71344024 PAW double counting = 60746.20287597 -59120.07108867 entropy T*S EENTRO = -0.01766124 eigenvalues EBANDS = -2192.54419858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.42140698 eV energy without entropy = -368.40374574 energy(sigma->0) = -368.41551990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9937 total energy-change (2. order) :-0.2004741E+01 (-0.1307969E+01) number of electron 674.0000010 magnetization 56.8563904 augmentation part 201.1592982 magnetization 40.7904703 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.440020 electrons x Angstroem Tr[quadrupol] -14454.823037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005664 eV added-field ion interaction -18.106946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20543E+01 rms(broyden)= 0.20540E+01 rms(prec ) = 0.21311E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6732 2.0798 0.5802 0.5802 0.1165 0.3413 0.3413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.53968182 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404418.94489554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.34097755 PAW double counting = 61716.85214210 -60099.57291782 entropy T*S EENTRO = -0.01483975 eigenvalues EBANDS = -2303.97411199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.42614824 eV energy without entropy = -370.41130849 energy(sigma->0) = -370.42120166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10230 total energy-change (2. order) :-0.7515967E+00 (-0.3447048E+00) number of electron 674.0000010 magnetization 55.1816358 augmentation part 200.9972427 magnetization 38.3695195 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.020504 electrons x Angstroem Tr[quadrupol] -14455.633688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.782556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13391E+01 rms(broyden)= 0.13390E+01 rms(prec ) = 0.14859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6860 2.0527 0.7437 0.7437 0.5175 0.1164 0.3141 0.3141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43483625 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404429.13791451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.46705649 PAW double counting = 61783.92325503 -60165.77036154 entropy T*S EENTRO = -0.00619057 eigenvalues EBANDS = -2313.43624146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.17774492 eV energy without entropy = -371.17155435 energy(sigma->0) = -371.17568140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10226 total energy-change (2. order) :-0.4031321E+01 (-0.1752730E+00) number of electron 674.0000010 magnetization 53.1692801 augmentation part 200.8712518 magnetization 37.4985352 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.158560 electrons x Angstroem Tr[quadrupol] -14452.833412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000736 eV added-field ion interaction 5.578608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14262E+01 rms(broyden)= 0.14262E+01 rms(prec ) = 0.15388E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6864 1.9976 0.9252 0.9252 0.5681 0.1164 0.3464 0.3464 0.2660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.23016475 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404379.93113922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17909836 PAW double counting = 61715.17527272 -60095.46763608 entropy T*S EENTRO = -0.00520847 eigenvalues EBANDS = -2370.73743353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.20906609 eV energy without entropy = -375.20385762 energy(sigma->0) = -375.20732993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) :-0.3468931E+01 (-0.1497012E+00) number of electron 674.0000010 magnetization 50.2889207 augmentation part 200.7545006 magnetization 34.2423338 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.213274 electrons x Angstroem Tr[quadrupol] -14450.391381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001331 eV added-field ion interaction 13.230596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10289E+01 rms(broyden)= 0.10289E+01 rms(prec ) = 0.10856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7007 1.5799 1.5799 1.0271 0.5898 0.5898 0.1164 0.3097 0.3097 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.88155782 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404331.60693223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.48682643 PAW double counting = 61665.45749881 -60044.38197349 entropy T*S EENTRO = -0.00010747 eigenvalues EBANDS = -2428.86268199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.67799673 eV energy without entropy = -378.67788926 energy(sigma->0) = -378.67796090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10668 total energy-change (2. order) :-0.5592850E+01 (-0.1538743E+00) number of electron 674.0000010 magnetization 48.3733670 augmentation part 200.5681755 magnetization 32.9308143 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.356499 electrons x Angstroem Tr[quadrupol] -14448.629183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003718 eV added-field ion interaction 12.542728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94861E+00 rms(broyden)= 0.94859E+00 rms(prec ) = 0.10425E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7024 1.7424 1.7424 0.9209 0.5519 0.5519 0.5615 0.1164 0.3172 0.3172 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.19130258 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404318.08225033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.06506882 PAW double counting = 61649.17909190 -60026.85712200 entropy T*S EENTRO = 0.00176869 eigenvalues EBANDS = -2445.11652170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.27084665 eV energy without entropy = -384.27261534 energy(sigma->0) = -384.27143621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10685 total energy-change (2. order) :-0.2718130E+01 (-0.9876135E-01) number of electron 674.0000010 magnetization 45.7531390 augmentation part 200.4076683 magnetization 30.8679185 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.473297 electrons x Angstroem Tr[quadrupol] -14448.265913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006554 eV added-field ion interaction 9.591286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79443E+00 rms(broyden)= 0.79441E+00 rms(prec ) = 0.84247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7338 1.8665 1.8665 0.9401 0.9401 0.6227 0.6227 0.1164 0.3184 0.3184 0.2579 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.23702536 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404326.84100575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.45794456 PAW double counting = 61651.78081841 -60029.13524702 entropy T*S EENTRO = -0.00452283 eigenvalues EBANDS = -2434.83180474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.98897661 eV energy without entropy = -386.98445378 energy(sigma->0) = -386.98746900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.4277839E+01 (-0.1017574E+00) number of electron 674.0000010 magnetization 43.5042045 augmentation part 200.3192662 magnetization 29.3110652 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.537775 electrons x Angstroem Tr[quadrupol] -14448.885211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008461 eV added-field ion interaction 25.338656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60842E+00 rms(broyden)= 0.60840E+00 rms(prec ) = 0.62246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7507 2.0475 2.0475 0.9668 0.9668 0.6501 0.6501 0.4749 0.1164 0.3204 0.3204 0.2483 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.98248805 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404331.83644895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.29615508 PAW double counting = 61642.67427595 -60020.05321175 entropy T*S EENTRO = -0.01365641 eigenvalues EBANDS = -2446.66423329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.26681593 eV energy without entropy = -391.25315952 energy(sigma->0) = -391.26226380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11051 total energy-change (2. order) :-0.3607467E+01 (-0.6823259E-01) number of electron 674.0000010 magnetization 40.4311460 augmentation part 200.3033004 magnetization 27.0850710 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.543910 electrons x Angstroem Tr[quadrupol] -14448.833226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008655 eV added-field ion interaction 30.496209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62520E+00 rms(broyden)= 0.62520E+00 rms(prec ) = 0.64609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7646 2.2271 2.2271 1.0541 1.0541 0.6459 0.6459 0.5785 0.1164 0.3135 0.3135 0.3315 0.2315 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.13984629 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404325.49287214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.64144115 PAW double counting = 61598.41290139 -59975.71244714 entropy T*S EENTRO = -0.01610842 eigenvalues EBANDS = -2459.19485909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.87428259 eV energy without entropy = -394.85817416 energy(sigma->0) = -394.86891311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11652 total energy-change (2. order) :-0.3362911E+01 (-0.9831717E-01) number of electron 674.0000010 magnetization 35.6793551 augmentation part 200.2860855 magnetization 23.4808514 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.522724 electrons x Angstroem Tr[quadrupol] -14448.666486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007994 eV added-field ion interaction 29.308316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58355E+00 rms(broyden)= 0.58354E+00 rms(prec ) = 0.60527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8369 2.9908 2.3351 1.2637 1.2637 0.6605 0.6605 0.5863 0.5386 0.1164 0.3180 0.3180 0.2517 0.1986 0.2148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.95261471 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404322.35892635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.34433476 PAW double counting = 61526.32438718 -59903.33701054 entropy T*S EENTRO = -0.01610254 eigenvalues EBANDS = -2462.49430600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.23719338 eV energy without entropy = -398.22109085 energy(sigma->0) = -398.23182587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12485 total energy-change (2. order) :-0.4721089E+01 (-0.1819842E+00) number of electron 674.0000010 magnetization 30.5959412 augmentation part 200.2162714 magnetization 20.0168767 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.462189 electrons x Angstroem Tr[quadrupol] -14448.929409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006250 eV added-field ion interaction 23.156251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50217E+00 rms(broyden)= 0.50216E+00 rms(prec ) = 0.51793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 4.2143 2.1398 1.3715 1.3715 0.7084 0.7084 0.5740 0.5740 0.1164 0.3191 0.3191 0.3397 0.2540 0.2010 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.80229430 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404330.53636522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.89827806 PAW double counting = 61420.46214357 -59796.91654087 entropy T*S EENTRO = -0.01440336 eigenvalues EBANDS = -2450.00150459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.95828272 eV energy without entropy = -402.94387936 energy(sigma->0) = -402.95348160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12418 total energy-change (2. order) :-0.4402747E+01 (-0.1649098E+00) number of electron 674.0000010 magnetization 25.5677557 augmentation part 200.0357299 magnetization 16.7193362 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.382771 electrons x Angstroem Tr[quadrupol] -14449.857379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004286 eV added-field ion interaction 16.893174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41400E+00 rms(broyden)= 0.41399E+00 rms(prec ) = 0.42251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9581 5.2148 2.1083 1.4823 1.4823 0.7866 0.7866 0.5863 0.5863 0.5679 0.1164 0.3198 0.3198 0.3230 0.2484 0.2023 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.54118027 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404349.65111219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.43717675 PAW double counting = 61343.58093160 -59719.73100233 entropy T*S EENTRO = -0.01685645 eigenvalues EBANDS = -2425.86916286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.36102983 eV energy without entropy = -407.34417338 energy(sigma->0) = -407.35541101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12446 total energy-change (2. order) :-0.3138752E+01 (-0.1379657E+00) number of electron 674.0000010 magnetization 22.9116268 augmentation part 199.9462844 magnetization 16.4689759 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.247408 electrons x Angstroem Tr[quadrupol] -14451.058692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001791 eV added-field ion interaction 9.442724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55083E+00 rms(broyden)= 0.55082E+00 rms(prec ) = 0.57983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9331 5.4717 2.1458 1.5038 1.5038 0.8094 0.8094 0.5891 0.5891 0.5662 0.1164 0.3204 0.3204 0.3288 0.2477 0.2030 0.1979 0.1397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.09322538 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404363.15480082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88528583 PAW double counting = 61270.64216861 -59646.94251486 entropy T*S EENTRO = -0.03137165 eigenvalues EBANDS = -2405.33958969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49978181 eV energy without entropy = -410.46841016 energy(sigma->0) = -410.48932460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11145 total energy-change (2. order) :-0.5513965E+00 (-0.3008551E-01) number of electron 674.0000010 magnetization 23.5930339 augmentation part 199.9222622 magnetization 18.4468290 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.151600 electrons x Angstroem Tr[quadrupol] -14451.865037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000672 eV added-field ion interaction 5.333759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53265E+00 rms(broyden)= 0.53264E+00 rms(prec ) = 0.55608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9039 5.4097 2.0940 1.4984 1.4984 0.8083 0.8083 0.4126 0.6070 0.6070 0.5875 0.1164 0.3198 0.3198 0.3314 0.2486 0.2064 0.1986 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.98537920 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404371.85248045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45057068 PAW double counting = 61216.23950618 -59592.49261659 entropy T*S EENTRO = -0.03035313 eigenvalues EBANDS = -2392.69899956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05117829 eV energy without entropy = -411.02082516 energy(sigma->0) = -411.04106058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10337 total energy-change (2. order) : 0.2566385E+00 (-0.2758563E-02) number of electron 674.0000010 magnetization 25.7002603 augmentation part 199.9322432 magnetization 20.1812514 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.177806 electrons x Angstroem Tr[quadrupol] -14451.584749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000925 eV added-field ion interaction 6.255763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54314E+00 rms(broyden)= 0.54314E+00 rms(prec ) = 0.57166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9401 5.6302 2.1350 1.3426 1.4969 1.4969 0.8291 0.8291 0.6179 0.6179 0.6304 0.1164 0.3554 0.3190 0.3190 0.2903 0.2502 0.2014 0.1990 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.90713110 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404368.63236875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.68881476 PAW double counting = 61233.01427938 -59609.33529648 entropy T*S EENTRO = -0.03142889 eigenvalues EBANDS = -2396.75348627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.79453976 eV energy without entropy = -410.76311087 energy(sigma->0) = -410.78406346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11169 total energy-change (2. order) : 0.5878257E+00 (-0.1084143E-01) number of electron 674.0000010 magnetization 28.6296549 augmentation part 199.9761229 magnetization 21.7153929 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.225732 electrons x Angstroem Tr[quadrupol] -14450.734801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001491 eV added-field ion interaction 7.941934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52996E+00 rms(broyden)= 0.52995E+00 rms(prec ) = 0.57750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 6.3422 3.0432 2.2448 1.5022 1.5022 0.9180 0.9180 0.6176 0.6176 0.6250 0.5250 0.1164 0.3563 0.3182 0.3182 0.2951 0.2491 0.2021 0.1987 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.59273581 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404357.41382205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.27687126 PAW double counting = 61260.63441731 -59637.00192322 entropy T*S EENTRO = -0.02774462 eigenvalues EBANDS = -2409.61506397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20671410 eV energy without entropy = -410.17896948 energy(sigma->0) = -410.19746589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11691 total energy-change (2. order) : 0.1529122E+00 (-0.1435244E-01) number of electron 674.0000010 magnetization 32.9788120 augmentation part 199.9504947 magnetization 24.3713071 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.224601 electrons x Angstroem Tr[quadrupol] -14450.349875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001476 eV added-field ion interaction 7.902156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48361E+00 rms(broyden)= 0.48360E+00 rms(prec ) = 0.51770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1130 6.4309 4.7870 2.2212 1.5167 1.5167 0.9686 0.9686 0.6306 0.6306 0.5674 0.5674 0.1164 0.4104 0.3183 0.3183 0.3214 0.2521 0.2521 0.2020 0.1988 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.55297299 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404357.85444586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73011874 PAW double counting = 61254.73057529 -59630.69779717 entropy T*S EENTRO = -0.01100048 eigenvalues EBANDS = -2409.85204079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05380188 eV energy without entropy = -410.04280140 energy(sigma->0) = -410.05013505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11862 total energy-change (2. order) : 0.2927843E+00 (-0.1666876E-01) number of electron 674.0000010 magnetization 29.3716407 augmentation part 199.9311327 magnetization 19.4852619 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.272985 electrons x Angstroem Tr[quadrupol] -14449.812749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002180 eV added-field ion interaction 8.789945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60319E+00 rms(broyden)= 0.60318E+00 rms(prec ) = 0.61202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0424 7.2429 3.0402 2.2310 1.5304 1.5304 0.9642 0.9642 0.4252 0.6322 0.6322 0.5941 0.5941 0.1164 0.3936 0.3181 0.3181 0.3185 0.2595 0.2499 0.2020 0.1988 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.44005779 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404355.20846297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.36795449 PAW double counting = 61292.63268992 -59668.69095781 entropy T*S EENTRO = -0.00768966 eigenvalues EBANDS = -2413.64242477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76101761 eV energy without entropy = -409.75332795 energy(sigma->0) = -409.75845439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11039 total energy-change (2. order) :-0.1049744E+01 (-0.9414803E-02) number of electron 674.0000010 magnetization 22.0035442 augmentation part 199.9043331 magnetization 13.0409156 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.191368 electrons x Angstroem Tr[quadrupol] -14450.740232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001071 eV added-field ion interaction 6.161926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50597E+00 rms(broyden)= 0.50597E+00 rms(prec ) = 0.52164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 9.7363 2.1630 1.7414 1.7414 1.6493 1.6493 0.9620 0.9620 0.6455 0.6455 0.5989 0.5989 0.5025 0.1164 0.3482 0.3185 0.3185 0.2941 0.2520 0.2481 0.2021 0.1987 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.81314763 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404366.79587057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22912006 PAW double counting = 61247.63730352 -59623.45555710 entropy T*S EENTRO = -0.00922226 eigenvalues EBANDS = -2399.57749803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81076137 eV energy without entropy = -410.80153911 energy(sigma->0) = -410.80768729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13600 total energy-change (2. order) :-0.8756928E+00 (-0.4916297E-01) number of electron 674.0000010 magnetization 16.8624874 augmentation part 199.8795265 magnetization 10.8541260 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.003263 electrons x Angstroem Tr[quadrupol] -14453.101510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.046656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55341E+00 rms(broyden)= 0.55339E+00 rms(prec ) = 0.57570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2328 12.3269 1.9236 1.9236 2.1035 1.7604 1.7604 0.9576 0.9576 0.6930 0.6930 0.6146 0.6146 0.5338 0.1164 0.3622 0.3180 0.3180 0.3051 0.2675 0.2494 0.1773 0.1986 0.2023 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60563594 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404391.83986779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20980847 PAW double counting = 61196.62373226 -59572.67187443 entropy T*S EENTRO = -0.03074982 eigenvalues EBANDS = -2367.93095414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.68645412 eV energy without entropy = -411.65570430 energy(sigma->0) = -411.67620418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12579 total energy-change (2. order) :-0.8129062E+00 (-0.2073427E-01) number of electron 674.0000010 magnetization 9.2106798 augmentation part 199.8678283 magnetization 5.6941908 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.125892 electrons x Angstroem Tr[quadrupol] -14454.985674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction -1.048716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60622E+00 rms(broyden)= 0.60621E+00 rms(prec ) = 0.61790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3540 15.9508 1.9554 1.9554 2.0820 1.8253 1.8253 0.9799 0.9799 0.7505 0.7505 0.6046 0.6046 0.5097 0.1164 0.4071 0.3550 0.3177 0.3177 0.3044 0.2523 0.2482 0.2021 0.1987 0.1761 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60311326 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404406.58569476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22501051 PAW double counting = 61180.36607984 -59556.83723294 entropy T*S EENTRO = -0.02051932 eigenvalues EBANDS = -2351.59793226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49936028 eV energy without entropy = -412.47884096 energy(sigma->0) = -412.49252051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12532 total energy-change (2. order) :-0.1046110E+01 (-0.2662070E-01) number of electron 674.0000010 magnetization 7.6754193 augmentation part 199.8762298 magnetization 6.3948977 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.290938 electrons x Angstroem Tr[quadrupol] -14457.476814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002476 eV added-field ion interaction -2.423604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45619E+00 rms(broyden)= 0.45618E+00 rms(prec ) = 0.46521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 16.2452 1.9786 1.9786 2.0658 1.8112 1.8112 0.9794 0.9794 0.7491 0.7491 0.6038 0.6038 0.5082 0.1164 0.3683 0.3683 0.3171 0.3171 0.3093 0.2504 0.2455 0.2023 0.1985 0.1876 0.1752 0.1426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22621183 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404425.55324120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05339020 PAW double counting = 61134.36774372 -59511.04141075 entropy T*S EENTRO = 0.01719930 eigenvalues EBANDS = -2330.96317914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54547065 eV energy without entropy = -413.56266996 energy(sigma->0) = -413.55120375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10308 total energy-change (2. order) :-0.3171484E+00 (-0.1878163E-02) number of electron 674.0000010 magnetization 7.9240182 augmentation part 199.8839528 magnetization 6.8089418 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.318240 electrons x Angstroem Tr[quadrupol] -14457.808926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002963 eV added-field ion interaction -2.651040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37382E+00 rms(broyden)= 0.37382E+00 rms(prec ) = 0.38320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 16.0189 2.0541 2.0541 2.0347 1.8009 1.8009 0.9748 0.9748 0.7298 0.7298 0.6078 0.6078 0.3882 0.3882 0.5231 0.1164 0.3750 0.3173 0.3173 0.3437 0.3023 0.2523 0.2483 0.2021 0.1987 0.1780 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.99828915 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404425.67466004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68817619 PAW double counting = 61130.91687318 -59507.68953890 entropy T*S EENTRO = 0.01786571 eigenvalues EBANDS = -2330.46743972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86261904 eV energy without entropy = -413.88048475 energy(sigma->0) = -413.86857427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) : 0.4176454E-01 (-0.4919984E-03) number of electron 674.0000010 magnetization 5.3942422 augmentation part 199.8994711 magnetization 4.2810101 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.307445 electrons x Angstroem Tr[quadrupol] -14457.603795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002765 eV added-field ion interaction -2.561108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37219E+00 rms(broyden)= 0.37219E+00 rms(prec ) = 0.38171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 19.1103 2.2059 2.2059 1.9151 1.9151 1.8096 1.0400 1.0400 0.9570 0.9570 0.7158 0.7158 0.5937 0.5937 0.4939 0.4939 0.1164 0.3557 0.3183 0.3183 0.3050 0.2696 0.2489 0.2520 0.2021 0.1987 0.1771 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.08841957 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404420.33131877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69948038 PAW double counting = 61143.98244816 -59520.89611487 entropy T*S EENTRO = 0.01815766 eigenvalues EBANDS = -2335.72974201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82085450 eV energy without entropy = -413.83901215 energy(sigma->0) = -413.82690705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13358 total energy-change (2. order) :-0.3936832E+00 (-0.4742954E-02) number of electron 674.0000010 magnetization 3.4204777 augmentation part 199.9857306 magnetization 2.6253483 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.290572 electrons x Angstroem Tr[quadrupol] -14457.324934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002470 eV added-field ion interaction -13.691045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25433E+00 rms(broyden)= 0.25433E+00 rms(prec ) = 0.26653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 20.9395 2.0928 2.0928 2.1068 2.1068 1.5854 1.2281 1.2281 0.9694 0.9694 0.7255 0.7255 0.5867 0.5867 0.5095 0.5095 0.1164 0.3569 0.3183 0.3183 0.3148 0.2919 0.2534 0.2503 0.1987 0.2021 0.2225 0.1772 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.95877765 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404402.84591483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10205382 PAW double counting = 61173.44123574 -59550.99629207 entropy T*S EENTRO = 0.00970175 eigenvalues EBANDS = -2341.23191515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21453769 eV energy without entropy = -414.22423944 energy(sigma->0) = -414.21777161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12051 total energy-change (2. order) :-0.9275199E-01 (-0.2353994E-02) number of electron 674.0000010 magnetization 2.2850896 augmentation part 200.0392403 magnetization 1.8219899 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.286998 electrons x Angstroem Tr[quadrupol] -14457.192603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002410 eV added-field ion interaction -17.804161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15830E+00 rms(broyden)= 0.15829E+00 rms(prec ) = 0.16684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 21.8037 2.2832 2.2832 2.1098 2.1098 1.4633 1.3218 1.3218 0.9772 0.9772 0.7537 0.7537 0.6030 0.6030 0.5328 0.5328 0.4293 0.1164 0.3548 0.3183 0.3183 0.3053 0.2701 0.2485 0.2509 0.2021 0.1987 0.1775 0.1751 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.84572189 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404390.19135073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86083127 PAW double counting = 61187.28535494 -59565.22061911 entropy T*S EENTRO = 0.00150747 eigenvalues EBANDS = -2349.23655080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.30728968 eV energy without entropy = -414.30879715 energy(sigma->0) = -414.30779217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.1145812E+00 (-0.1234531E-02) number of electron 674.0000010 magnetization 2.2690158 augmentation part 200.0790809 magnetization 2.0382052 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.267526 electrons x Angstroem Tr[quadrupol] -14456.703592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002094 eV added-field ion interaction -18.192592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11019E+00 rms(broyden)= 0.11018E+00 rms(prec ) = 0.11720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 21.8792 2.3112 2.3112 2.2859 2.2859 1.5297 1.3424 1.3424 0.9834 0.9834 0.7722 0.7722 0.5964 0.5964 0.5524 0.5524 0.5399 0.1164 0.3863 0.3573 0.3181 0.3181 0.3045 0.2714 0.2491 0.2515 0.2021 0.1987 0.1771 0.1759 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.45760626 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404371.21057616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62053002 PAW double counting = 61203.79199049 -59582.02214765 entropy T*S EENTRO = -0.00077695 eigenvalues EBANDS = -2367.40631226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42187085 eV energy without entropy = -414.42109390 energy(sigma->0) = -414.42161186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11023 total energy-change (2. order) :-0.1724159E+00 (-0.9517427E-03) number of electron 674.0000010 magnetization 1.9246453 augmentation part 200.0978276 magnetization 1.7013742 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.224731 electrons x Angstroem Tr[quadrupol] -14455.979074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001478 eV added-field ion interaction -15.952879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89324E-01 rms(broyden)= 0.89322E-01 rms(prec ) = 0.95337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 22.4048 2.4407 2.4407 2.2383 2.2383 1.6142 1.3819 1.3819 1.0492 1.0492 0.8110 0.8110 0.6246 0.6246 0.6011 0.6011 0.5046 0.5046 0.1164 0.3530 0.3182 0.3182 0.3130 0.3046 0.2640 0.2486 0.2519 0.2021 0.1987 0.1771 0.1757 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.69793634 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404349.07841429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36516919 PAW double counting = 61218.47258860 -59596.79912018 entropy T*S EENTRO = -0.00083563 eigenvalues EBANDS = -2391.59942621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.59428679 eV energy without entropy = -414.59345116 energy(sigma->0) = -414.59400825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11139 total energy-change (2. order) :-0.1065668E+00 (-0.8493208E-03) number of electron 674.0000010 magnetization 1.2782482 augmentation part 200.1094122 magnetization 1.1167537 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.189665 electrons x Angstroem Tr[quadrupol] -14455.483912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001052 eV added-field ion interaction -12.897818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82523E-01 rms(broyden)= 0.82520E-01 rms(prec ) = 0.89896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4553 22.7912 2.7114 2.7114 2.0575 2.0575 1.6038 1.4084 1.4084 1.0611 1.0611 0.8925 0.8925 0.6987 0.6987 0.5828 0.5828 0.5241 0.5241 0.1164 0.3621 0.3621 0.3181 0.3181 0.3107 0.2825 0.2612 0.2494 0.2512 0.2021 0.1987 0.1771 0.1757 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.75342216 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404329.39437692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17982835 PAW double counting = 61219.82049907 -59598.12096946 entropy T*S EENTRO = -0.00058457 eigenvalues EBANDS = -2414.28648758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70085357 eV energy without entropy = -414.70026899 energy(sigma->0) = -414.70065871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11508 total energy-change (2. order) :-0.4359448E-01 (-0.9677223E-03) number of electron 674.0000010 magnetization 0.9096205 augmentation part 200.1308402 magnetization 0.8613570 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.152819 electrons x Angstroem Tr[quadrupol] -14454.907908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000683 eV added-field ion interaction -9.936176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68219E-01 rms(broyden)= 0.68217E-01 rms(prec ) = 0.78825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 22.9704 2.9345 2.9345 1.9590 1.9590 1.7367 1.4254 1.4254 1.3695 0.9979 0.9979 0.8486 0.7544 0.7544 0.5859 0.5859 0.5383 0.5383 0.4617 0.1164 0.3577 0.3577 0.3181 0.3181 0.3035 0.2737 0.2508 0.2508 0.2481 0.2021 0.1987 0.1771 0.1757 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.71543313 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404307.60032424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03661054 PAW double counting = 61221.37935273 -59599.72127588 entropy T*S EENTRO = -0.00132300 eigenvalues EBANDS = -2438.90073670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74444804 eV energy without entropy = -414.74312504 energy(sigma->0) = -414.74400704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12146 total energy-change (2. order) :-0.9988664E-01 (-0.1343620E-02) number of electron 674.0000010 magnetization 0.9593021 augmentation part 200.1579456 magnetization 0.9578372 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.096855 electrons x Angstroem Tr[quadrupol] -14453.837743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000274 eV added-field ion interaction -5.719490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49370E-01 rms(broyden)= 0.49366E-01 rms(prec ) = 0.53761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 23.0745 3.3994 2.7300 2.7300 1.8839 1.8839 1.4212 1.4212 1.3416 1.0486 1.0486 0.7944 0.7944 0.8046 0.5822 0.5822 0.5893 0.5893 0.5509 0.1164 0.3695 0.3695 0.3182 0.3182 0.3166 0.3067 0.2702 0.2511 0.2494 0.2454 0.2021 0.1987 0.1771 0.1757 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.93252847 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404275.84302820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81934377 PAW double counting = 61228.62541800 -59607.02195550 entropy T*S EENTRO = -0.00179134 eigenvalues EBANDS = -2474.70266527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84433468 eV energy without entropy = -414.84254334 energy(sigma->0) = -414.84373757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12650 total energy-change (2. order) :-0.1219658E+00 (-0.2191798E-02) number of electron 674.0000010 magnetization 0.6932428 augmentation part 200.1752049 magnetization 0.6340702 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.015673 electrons x Angstroem Tr[quadrupol] -14452.211285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.832021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44164E-01 rms(broyden)= 0.44160E-01 rms(prec ) = 0.46350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4860 23.2710 4.6535 2.7053 2.7053 1.9406 1.9406 1.4126 1.4126 1.1278 1.1278 1.0214 1.0214 0.7603 0.7603 0.6694 0.6694 0.5865 0.5865 0.5266 0.5266 0.1164 0.4018 0.3627 0.3182 0.3182 0.3141 0.3004 0.2701 0.2021 0.1987 0.2508 0.2490 0.2438 0.1771 0.1757 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.82026428 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404234.85180275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59734849 PAW double counting = 61234.44419919 -59612.76072609 entropy T*S EENTRO = -0.00170566 eigenvalues EBANDS = -2520.56169334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96630050 eV energy without entropy = -414.96459484 energy(sigma->0) = -414.96573195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11468 total energy-change (2. order) :-0.1074976E+00 (-0.7412663E-03) number of electron 674.0000010 magnetization 0.4925139 augmentation part 200.1764607 magnetization 0.4388361 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.018372 electrons x Angstroem Tr[quadrupol] -14451.383100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.920442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36764E-01 rms(broyden)= 0.36762E-01 rms(prec ) = 0.40686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 23.3162 5.8421 2.7033 2.7033 1.9715 1.9715 1.4114 1.4114 1.2341 1.2341 1.0204 1.0204 0.9343 0.7546 0.7546 0.5828 0.5828 0.5767 0.5529 0.5529 0.1164 0.4185 0.3602 0.3181 0.3181 0.3292 0.3078 0.2918 0.1987 0.2021 0.2684 0.2513 0.2487 0.2433 0.1771 0.1757 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57272459 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404215.96945768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46086173 PAW double counting = 61231.36857403 -59609.57941016 entropy T*S EENTRO = -0.00140898 eigenvalues EBANDS = -2541.27349698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07379808 eV energy without entropy = -415.07238910 energy(sigma->0) = -415.07332842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) :-0.8360859E-01 (-0.6054688E-03) number of electron 674.0000010 magnetization 0.3672909 augmentation part 200.1821013 magnetization 0.3197761 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.048055 electrons x Angstroem Tr[quadrupol] -14450.611695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 2.120839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40552E-01 rms(broyden)= 0.40550E-01 rms(prec ) = 0.44661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 23.3271 6.9615 2.6447 2.6447 1.9757 1.9757 1.4118 1.4118 1.4984 1.1193 1.1193 1.0070 1.0070 0.7590 0.7590 0.5827 0.5827 0.5625 0.5625 0.5410 0.5100 0.1164 0.3681 0.3681 0.3182 0.3182 0.3143 0.3008 0.2699 0.2514 0.2486 0.2440 0.2021 0.1987 0.1771 0.1757 0.1700 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.77306356 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404199.47391525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34864931 PAW double counting = 61236.14921001 -59614.36535369 entropy T*S EENTRO = -0.00130967 eigenvalues EBANDS = -2558.93556633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15740667 eV energy without entropy = -415.15609700 energy(sigma->0) = -415.15697011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11254 total energy-change (2. order) :-0.3815119E-01 (-0.3623508E-03) number of electron 674.0000010 magnetization 0.2980660 augmentation part 200.1874735 magnetization 0.2581792 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.068600 electrons x Angstroem Tr[quadrupol] -14450.072540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction 2.822893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29449E-01 rms(broyden)= 0.29448E-01 rms(prec ) = 0.31402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5170 23.3245 8.0587 2.6173 2.6173 1.9587 1.9587 1.8728 1.4116 1.4116 1.1348 1.1348 1.0095 1.0095 0.7762 0.7762 0.5848 0.5848 0.6174 0.6174 0.5572 0.5572 0.1164 0.3878 0.3749 0.3182 0.3182 0.3465 0.3066 0.2978 0.1987 0.2021 0.2691 0.2511 0.2488 0.2438 0.1771 0.1757 0.1700 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.47504811 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404188.19031583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28738253 PAW double counting = 61243.42696258 -59621.69754441 entropy T*S EENTRO = -0.00133146 eigenvalues EBANDS = -2570.84357476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19555786 eV energy without entropy = -415.19422640 energy(sigma->0) = -415.19511404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11005 total energy-change (2. order) :-0.4374781E-01 (-0.1755822E-03) number of electron 674.0000010 magnetization 0.1382416 augmentation part 200.1895060 magnetization 0.1061250 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.077798 electrons x Angstroem Tr[quadrupol] -14449.701799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction 2.969302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26984E-01 rms(broyden)= 0.26984E-01 rms(prec ) = 0.28546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5301 23.4634 8.9370 2.7092 2.7092 2.0649 1.9510 1.9510 1.4121 1.4121 1.0479 1.0479 1.1243 1.0702 0.7834 0.7834 0.7376 0.7376 0.5812 0.5812 0.5434 0.5434 0.4914 0.1164 0.3921 0.3639 0.3182 0.3182 0.3156 0.3070 0.2021 0.1987 0.2852 0.2702 0.2512 0.2489 0.2432 0.1771 0.1757 0.1700 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.62141723 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404181.55916523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23261798 PAW double counting = 61250.06843736 -59628.40147126 entropy T*S EENTRO = -0.00142626 eigenvalues EBANDS = -2577.54753087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23930567 eV energy without entropy = -415.23787941 energy(sigma->0) = -415.23883025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11246 total energy-change (2. order) :-0.5283368E-01 (-0.1461545E-03) number of electron 674.0000010 magnetization 0.0490014 augmentation part 200.1860554 magnetization 0.0418094 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.075257 electrons x Angstroem Tr[quadrupol] -14449.464165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction 2.647754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21096E-01 rms(broyden)= 0.21095E-01 rms(prec ) = 0.22521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5539 23.6344 9.9588 2.8491 2.8491 2.1896 1.9395 1.9395 1.4128 1.4128 1.3685 1.1364 1.0595 1.0595 0.8502 0.8502 0.7602 0.7602 0.5812 0.5812 0.5527 0.5527 0.5429 0.1164 0.4174 0.3568 0.3568 0.3182 0.3182 0.3131 0.2991 0.1987 0.2021 0.2742 0.2648 0.2514 0.2488 0.2433 0.1771 0.1757 0.1700 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.29988128 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404178.83488381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18380182 PAW double counting = 61251.23384269 -59629.58406661 entropy T*S EENTRO = -0.00138168 eigenvalues EBANDS = -2579.93714842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29213935 eV energy without entropy = -415.29075767 energy(sigma->0) = -415.29167879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10982 total energy-change (2. order) :-0.4650820E-01 (-0.7209666E-04) number of electron 674.0000010 magnetization 0.0064544 augmentation part 200.1819569 magnetization 0.0121017 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.069989 electrons x Angstroem Tr[quadrupol] -14449.321124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 2.253608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17073E-01 rms(broyden)= 0.17073E-01 rms(prec ) = 0.18408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5555 23.6898 10.5040 2.9262 2.9262 2.2292 1.9364 1.9364 1.6869 1.4123 1.4123 1.2047 1.0702 1.0702 0.8800 0.8800 0.7499 0.7499 0.5799 0.5799 0.5646 0.5646 0.5256 0.4716 0.1164 0.3698 0.3698 0.3182 0.3182 0.3301 0.3029 0.3005 0.1987 0.2021 0.2691 0.2538 0.2433 0.2495 0.2495 0.1771 0.1757 0.1700 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.90575699 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404178.11540143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14611894 PAW double counting = 61250.06736317 -59628.41207197 entropy T*S EENTRO = -0.00136939 eigenvalues EBANDS = -2580.27685926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33864755 eV energy without entropy = -415.33727816 energy(sigma->0) = -415.33819108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10615 total energy-change (2. order) :-0.3197487E-01 (-0.3105065E-04) number of electron 674.0000010 magnetization -0.0313139 augmentation part 200.1781173 magnetization -0.0200168 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.064012 electrons x Angstroem Tr[quadrupol] -14449.259638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction 2.061164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13455E-01 rms(broyden)= 0.13455E-01 rms(prec ) = 0.15137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5634 23.7394 10.8464 3.0399 3.0399 2.1967 2.1967 1.9474 1.9474 1.4114 1.4114 1.2399 1.0954 1.0954 0.9413 0.9413 0.7547 0.7547 0.5820 0.5820 0.6000 0.6000 0.5453 0.5453 0.1164 0.4202 0.3677 0.3677 0.3182 0.3182 0.3158 0.3067 0.2909 0.1987 0.2021 0.2696 0.2512 0.2492 0.2428 0.2465 0.1771 0.1757 0.1700 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71333617 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404178.76386041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12494746 PAW double counting = 61248.27319825 -59626.60601445 entropy T*S EENTRO = -0.00139085 eigenvalues EBANDS = -2579.45865398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37062241 eV energy without entropy = -415.36923156 energy(sigma->0) = -415.37015879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10508 total energy-change (2. order) :-0.1435623E-01 (-0.2140998E-04) number of electron 674.0000010 magnetization -0.0694137 augmentation part 200.1733150 magnetization -0.0529450 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.053509 electrons x Angstroem Tr[quadrupol] -14449.297102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction 1.563305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95874E-02 rms(broyden)= 0.95867E-02 rms(prec ) = 0.10868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5692 23.7728 11.1840 3.2255 3.2255 2.4039 2.4039 1.9610 1.9610 1.4112 1.4112 1.3067 1.0915 1.0915 0.9823 0.9823 0.7629 0.7629 0.5816 0.5816 0.6269 0.6269 0.5547 0.5547 0.4728 0.1164 0.3765 0.3765 0.3182 0.3182 0.3516 0.3148 0.3021 0.2873 0.2688 0.2021 0.1987 0.2516 0.2487 0.2441 0.2426 0.1771 0.1757 0.1700 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21551364 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404181.64753598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12697907 PAW double counting = 61245.04018145 -59623.35043484 entropy T*S EENTRO = -0.00135253 eigenvalues EBANDS = -2576.11614484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38497864 eV energy without entropy = -415.38362611 energy(sigma->0) = -415.38452780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10625 total energy-change (2. order) :-0.7321340E-02 (-0.2005682E-04) number of electron 674.0000010 magnetization -0.0814732 augmentation part 200.1688552 magnetization -0.0591725 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.041253 electrons x Angstroem Tr[quadrupol] -14449.378473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 1.205224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61335E-02 rms(broyden)= 0.61323E-02 rms(prec ) = 0.66661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5864 23.9265 10.9776 2.6717 2.6717 2.0159 2.0159 2.2167 1.6797 1.1939 1.1939 1.0498 0.9150 0.9150 0.7928 0.7928 0.6926 0.6645 0.6053 0.6053 0.5754 0.4773 0.3926 0.3593 0.3273 0.1661 0.1700 0.1770 0.1756 0.3087 0.1985 0.2025 0.2175 0.2980 0.2764 0.2764 0.2735 0.2516 0.2461 0.2461 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85746686 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404185.16953713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13657477 PAW double counting = 61241.54276820 -59619.83156253 entropy T*S EENTRO = -0.00130923 eigenvalues EBANDS = -2572.27451630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39229998 eV energy without entropy = -415.39099074 energy(sigma->0) = -415.39186357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) :-0.2513108E-02 (-0.1374395E-04) number of electron 674.0000010 magnetization -0.0329728 augmentation part 200.1660786 magnetization -0.0091965 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.027686 electrons x Angstroem Tr[quadrupol] -14449.534117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.882699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49025E-02 rms(broyden)= 0.49013E-02 rms(prec ) = 0.56163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5799 23.7847 11.4801 2.8083 2.6842 2.0084 2.0084 2.2182 1.7103 1.2177 1.2177 1.2194 0.9075 0.9075 0.7867 0.7867 0.7053 0.7053 0.6083 0.6083 0.5798 0.5283 0.4942 0.3876 0.3592 0.3260 0.1661 0.1700 0.1769 0.1756 0.1985 0.2025 0.2177 0.3082 0.2989 0.2776 0.2744 0.2744 0.2516 0.2461 0.2461 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.53496959 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404188.85299442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14903261 PAW double counting = 61238.97059896 -59617.25112642 entropy T*S EENTRO = -0.00128152 eigenvalues EBANDS = -2569.29182728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39481309 eV energy without entropy = -415.39353157 energy(sigma->0) = -415.39438591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8280 total energy-change (2. order) :-0.8609752E-03 (-0.3864881E-05) number of electron 674.0000010 magnetization -0.0213682 augmentation part 200.1652483 magnetization -0.0085321 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.023705 electrons x Angstroem Tr[quadrupol] -14449.569200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.965640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40628E-02 rms(broyden)= 0.40624E-02 rms(prec ) = 0.56917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5692 23.7761 11.6737 3.0137 2.6870 2.0022 2.0022 2.0449 1.8157 1.2215 1.2215 1.4200 0.8909 0.8909 0.8591 0.7942 0.7942 0.6971 0.6971 0.6052 0.6052 0.5785 0.4759 0.3834 0.3642 0.3589 0.1661 0.1701 0.1754 0.1767 0.1971 0.1999 0.1999 0.3202 0.3059 0.2955 0.2955 0.2770 0.2681 0.2515 0.2468 0.2448 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.61791584 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404189.73801894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15137284 PAW double counting = 61239.27399060 -59617.55664932 entropy T*S EENTRO = -0.00133285 eigenvalues EBANDS = -2568.49076761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39567406 eV energy without entropy = -415.39434121 energy(sigma->0) = -415.39522978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7461 total energy-change (2. order) :-0.8701471E-03 (-0.2421407E-05) number of electron 674.0000010 magnetization -0.0171122 augmentation part 200.1648891 magnetization -0.0081706 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.019930 electrons x Angstroem Tr[quadrupol] -14449.610994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 1.712096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23188E-02 rms(broyden)= 0.23184E-02 rms(prec ) = 0.30169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5583 23.7793 11.7355 3.1024 2.6874 2.0046 2.0046 1.9866 1.9866 1.5679 1.2199 1.2199 0.9207 0.9207 0.9530 0.7931 0.7931 0.7304 0.7304 0.6028 0.6028 0.5965 0.4857 0.4857 0.3913 0.3599 0.3415 0.1660 0.1700 0.1767 0.1757 0.1872 0.1989 0.2013 0.3147 0.3068 0.2970 0.2779 0.2779 0.2694 0.2411 0.2485 0.2514 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.36437670 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404190.85500316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15322983 PAW double counting = 61239.12140211 -59617.40442708 entropy T*S EENTRO = -0.00132308 eigenvalues EBANDS = -2567.12261493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39654421 eV energy without entropy = -415.39522113 energy(sigma->0) = -415.39610318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6861 total energy-change (2. order) :-0.3538397E-03 (-0.1392947E-05) number of electron 674.0000010 magnetization -0.0064361 augmentation part 200.1649008 magnetization 0.0001918 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.016977 electrons x Angstroem Tr[quadrupol] -14449.648470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.458432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16531E-02 rms(broyden)= 0.16527E-02 rms(prec ) = 0.18495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 23.7461 11.7793 3.2443 2.7078 1.9731 1.9731 2.1809 2.1809 1.5877 1.2078 1.2078 0.9780 0.9780 0.9909 0.8107 0.8107 0.7806 0.7806 0.6068 0.6068 0.6216 0.4996 0.4996 0.3885 0.3885 0.3570 0.3230 0.1659 0.1699 0.1816 0.1760 0.1760 0.1988 0.2015 0.3077 0.2986 0.2723 0.2723 0.2775 0.2597 0.2412 0.2516 0.2488 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11071639 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404191.81309652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15480179 PAW double counting = 61238.87586663 -59617.15916508 entropy T*S EENTRO = -0.00132515 eigenvalues EBANDS = -2565.91251151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39689805 eV energy without entropy = -415.39557289 energy(sigma->0) = -415.39645633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6683 total energy-change (2. order) :-0.1337659E-03 (-0.1087754E-05) number of electron 674.0000010 magnetization -0.0081628 augmentation part 200.1650406 magnetization -0.0052031 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.013772 electrons x Angstroem Tr[quadrupol] -14449.687883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 1.183114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98953E-03 rms(broyden)= 0.98890E-03 rms(prec ) = 0.11159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 16.1754 10.7896 3.1683 2.7034 2.0477 2.0477 2.1467 2.1467 1.1684 1.1684 1.0115 1.0115 0.7966 0.6679 0.6679 0.7041 0.7041 0.6136 0.5231 0.4607 0.3961 0.3717 0.3717 0.1658 0.1691 0.1735 0.1751 0.1771 0.2014 0.3402 0.3198 0.3059 0.2957 0.2694 0.2367 0.2440 0.2521 0.2502 0.2478 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.83540113 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404192.83725210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15669637 PAW double counting = 61238.64528332 -59616.92895135 entropy T*S EENTRO = -0.00132071 eigenvalues EBANDS = -2564.61470386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39703181 eV energy without entropy = -415.39571110 energy(sigma->0) = -415.39659158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6289 total energy-change (2. order) :-0.2320976E-03 (-0.4853955E-06) number of electron 674.0000010 magnetization -0.0001657 augmentation part 200.1652165 magnetization 0.0029976 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.011862 electrons x Angstroem Tr[quadrupol] -14449.705650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.983600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10933E-02 rms(broyden)= 0.10928E-02 rms(prec ) = 0.12947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 16.4498 11.2239 3.2691 2.6993 2.0106 2.0106 2.1906 2.1906 1.5515 1.0397 1.0397 1.0294 1.0294 0.6712 0.6712 0.6849 0.6849 0.6045 0.5335 0.4472 0.4472 0.3884 0.3884 0.3496 0.1653 0.1672 0.1714 0.1754 0.1772 0.2013 0.3266 0.3195 0.3041 0.2956 0.2765 0.2697 0.2371 0.2521 0.2499 0.2448 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63588799 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404193.36673304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15739724 PAW double counting = 61238.50364526 -59616.78742382 entropy T*S EENTRO = -0.00131444 eigenvalues EBANDS = -2563.88653849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39726391 eV energy without entropy = -415.39594947 energy(sigma->0) = -415.39682577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6169 total energy-change (2. order) :-0.2654559E-03 (-0.4383075E-06) number of electron 674.0000010 magnetization 0.0010612 augmentation part 200.1650850 magnetization 0.0022119 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.010678 electrons x Angstroem Tr[quadrupol] -14449.719196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.853558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54752E-03 rms(broyden)= 0.54650E-03 rms(prec ) = 0.65322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 16.4755 11.3201 3.3958 2.7545 1.9902 1.9902 2.4092 1.9101 1.9101 1.0538 1.0538 1.0935 1.0935 0.6719 0.6719 0.6757 0.6757 0.6739 0.5980 0.5277 0.4509 0.3914 0.3858 0.3858 0.1649 0.1681 0.1712 0.1753 0.1772 0.2014 0.3362 0.3219 0.3050 0.2992 0.2910 0.2756 0.2699 0.2372 0.2519 0.2498 0.2441 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.50584686 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404193.79366260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15803684 PAW double counting = 61238.49925270 -59616.78230542 entropy T*S EENTRO = -0.00131397 eigenvalues EBANDS = -2563.33119915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39752937 eV energy without entropy = -415.39621539 energy(sigma->0) = -415.39709138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5355 total energy-change (2. order) :-0.2147665E-03 (-0.3956253E-06) number of electron 674.0000010 magnetization -0.0016655 augmentation part 200.1650971 magnetization -0.0011623 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.009612 electrons x Angstroem Tr[quadrupol] -14449.732114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.739662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38867E-03 rms(broyden)= 0.38725E-03 rms(prec ) = 0.45361E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 16.4958 11.3566 3.5449 2.7771 1.9809 1.9809 2.4383 2.0637 2.0637 1.0721 1.0721 1.0919 1.0919 0.8928 0.6711 0.6711 0.7054 0.7054 0.5976 0.5522 0.4537 0.4537 0.3884 0.3803 0.3592 0.1629 0.1672 0.1704 0.1755 0.1771 0.3356 0.2014 0.3177 0.3047 0.2935 0.2809 0.2697 0.2757 0.2526 0.2499 0.2375 0.2436 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39195213 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404194.19514355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15852833 PAW double counting = 61238.49864899 -59616.78155679 entropy T*S EENTRO = -0.00131645 eigenvalues EBANDS = -2562.81667219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39774413 eV energy without entropy = -415.39642769 energy(sigma->0) = -415.39730532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4890 total energy-change (2. order) :-0.2284211E-03 (-0.3411131E-06) number of electron 674.0000010 magnetization -0.0010336 augmentation part 200.1650828 magnetization -0.0002752 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.008565 electrons x Angstroem Tr[quadrupol] -14449.744974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.633587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29440E-03 rms(broyden)= 0.29255E-03 rms(prec ) = 0.33090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 16.5918 11.4628 3.6513 2.0007 2.0007 2.7678 2.4821 2.4821 1.9438 1.0583 1.0583 1.1316 1.1316 1.0947 0.6800 0.6800 0.6876 0.6876 0.6230 0.5995 0.5051 0.4334 0.4334 0.3843 0.3843 0.1627 0.1671 0.1704 0.1755 0.1771 0.2013 0.3443 0.3353 0.3177 0.3044 0.2936 0.2794 0.2749 0.2697 0.2375 0.2526 0.2499 0.2437 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28587781 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404194.58173691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15895925 PAW double counting = 61238.50791179 -59616.79101609 entropy T*S EENTRO = -0.00131451 eigenvalues EBANDS = -2562.32446929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39797256 eV energy without entropy = -415.39665805 energy(sigma->0) = -415.39753439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3847 total energy-change (2. order) :-0.1387616E-03 (-0.1369018E-06) number of electron 674.0000010 magnetization 0.0000089 augmentation part 200.1650234 magnetization 0.0005528 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.008018 electrons x Angstroem Tr[quadrupol] -14449.751240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.593093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23872E-03 rms(broyden)= 0.23644E-03 rms(prec ) = 0.28343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 12.7139 6.5132 3.7895 2.7186 2.4933 1.7405 1.7405 2.0014 2.0014 1.3277 0.9737 0.9737 1.0071 0.7486 0.7486 0.7495 0.6542 0.5497 0.5497 0.5112 0.4040 0.3857 0.3635 0.3635 0.1643 0.1676 0.1696 0.1780 0.1754 0.3374 0.3197 0.3087 0.2954 0.2518 0.2381 0.2427 0.2427 0.2789 0.2710 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24538330 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404194.77056105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15922571 PAW double counting = 61238.55088673 -59616.83426795 entropy T*S EENTRO = -0.00131500 eigenvalues EBANDS = -2562.09527845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39811132 eV energy without entropy = -415.39679632 energy(sigma->0) = -415.39767299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4694 total energy-change (2. order) :-0.9057730E-04 (-0.1611962E-06) number of electron 674.0000010 magnetization 0.0007077 augmentation part 200.1650155 magnetization 0.0009737 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.009389 electrons x Angstroem Tr[quadrupol] -14449.738703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.302316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14456E-02 rms(broyden)= 0.14451E-02 rms(prec ) = 0.21289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 12.7403 6.5894 3.8110 2.8415 1.7306 1.7306 2.5062 2.4435 2.1167 1.4223 0.9979 0.9979 1.0437 0.7237 0.7237 0.7200 0.7200 0.6635 0.0204 0.5679 0.4848 0.4492 0.4251 0.3842 0.1660 0.1696 0.1775 0.1757 0.3640 0.3452 0.3420 0.3196 0.3034 0.2945 0.2517 0.2378 0.2414 0.2432 0.2689 0.2794 0.2739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.95460580 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404194.94057159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15946434 PAW double counting = 61238.56965785 -59616.85335639 entropy T*S EENTRO = -0.00130690 eigenvalues EBANDS = -2561.63451040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39820189 eV energy without entropy = -415.39689499 energy(sigma->0) = -415.39776626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2790 total energy-change (2. order) :-0.6799964E-06 (-0.2295422E-07) number of electron 674.0000010 magnetization 0.0007077 augmentation part 200.1650155 magnetization 0.0009737 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.010054 electrons x Angstroem Tr[quadrupol] -14449.728252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.113752 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76604161 Ewald energy TEWEN = 354309.39718208 -Hartree energ DENC = -404194.93329414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15946154 PAW double counting = 61238.57906014 -59616.86275064 entropy T*S EENTRO = -0.00130644 eigenvalues EBANDS = -2561.45323004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39820257 eV energy without entropy = -415.39689614 energy(sigma->0) = -415.39776709 -------------------------------------------------------------------------------------------------------- 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 -73.9080 2 -73.8968 3 -73.9086 4 -73.8997 5 -73.9054 6 -73.8959 7 -73.9024 8 -73.9015 9 -73.9084 10 -73.9010 11 -73.9079 12 -73.9029 13 -73.9041 14 -73.9073 15 -73.9054 16 -73.9015 17 -74.4308 18 -74.4280 19 -74.4207 20 -74.4240 21 -74.4176 22 -74.4245 23 -74.4164 24 -74.4281 25 -74.4239 26 -74.4216 27 -74.4229 28 -74.4267 29 -74.4284 30 -74.4336 31 -74.4209 32 -74.4324 33 -74.4450 34 -74.4283 35 -74.4573 36 -74.4380 37 -74.4211 38 -74.4256 39 -74.4261 40 -74.4394 41 -74.4158 42 -74.4169 43 -74.4171 44 -74.4139 45 -74.4137 46 -74.4272 47 -74.4654 48 -74.4162 49 -73.9302 50 -73.9055 51 -73.9418 52 -73.8942 53 -73.9736 54 -73.9027 55 -73.9200 56 -73.9309 57 -73.9132 58 -73.9106 59 -73.9308 60 -73.8917 61 -73.9339 62 -73.9060 63 -73.9177 64 -73.9349 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0.00000 393 3.4304 0.00000 394 3.4528 0.00000 395 3.4794 0.00000 396 3.5014 0.00000 397 3.5366 0.00000 398 3.9543 0.00000 399 4.2920 0.00000 400 4.3570 0.00000 401 4.4419 0.00000 402 4.4547 0.00000 403 4.5514 0.00000 404 4.7489 0.00000 405 5.0271 0.00000 406 5.0709 0.00000 407 5.2002 0.00000 408 5.2356 0.00000 409 5.2964 0.00000 410 5.3346 0.00000 411 5.3461 0.00000 412 5.3834 0.00000 413 5.4117 0.00000 414 5.5598 0.00000 415 5.6350 0.00000 416 5.6954 0.00000 417 5.7754 0.00000 418 5.7881 0.00000 419 5.8435 0.00000 420 5.8938 0.00000 421 5.9141 0.00000 422 5.9580 0.00000 423 6.1754 0.00000 424 6.2656 0.00000 425 6.3414 0.00000 426 6.3579 0.00000 427 6.3812 0.00000 428 6.3914 0.00000 429 6.4902 0.00000 430 6.5261 0.00000 431 6.6777 0.00000 432 6.7561 0.00000 433 6.7857 0.00000 434 6.8079 0.00000 435 6.8315 0.00000 436 6.8816 0.00000 437 6.9512 0.00000 438 7.0216 0.00000 439 7.0942 0.00000 440 7.1327 0.00000 441 7.1617 0.00000 442 7.1791 0.00000 443 7.2381 0.00000 444 7.2978 0.00000 445 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-0.000 -0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.79803 E6 (eV) : -19.9967 E8 (eV) : -17.8013 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389826.82823389138.72959************ -349.05029 -96.92075 52.33253 Hartree400044.85195399477.60691************ -256.80520 -110.68934 67.34219 E(xc) -2990.24220 -2990.55115 -3009.03436 -0.35621 -0.03708 -0.02711 Local ************************807808.61394 594.90212 210.07754 -122.63697 n-local 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-.968E+01 -.838E+01 -.376E-03 -.654E-04 -.199E-01 ----------------------------------------------------------------------------------------------- -.694E+02 -.573E+02 -.331E+01 0.171E-12 -.171E-12 0.105E-10 0.694E+02 0.573E+02 -.149E+01 -.164E-02 0.221E-02 0.481E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00401 6.36661 0.02669 -0.006428 -0.001277 0.014125 9.61872 8.76583 0.02193 0.000925 0.003708 0.004818 8.23382 6.36613 0.02979 0.004124 0.008001 0.012398 6.84748 8.76683 0.02666 -0.003795 -0.001440 0.024093 12.39088 3.96415 0.02941 -0.000937 0.005932 0.018220 11.00521 1.56461 0.02892 0.007107 -0.004422 0.039880 9.61931 3.96557 0.02626 -0.001928 0.005730 0.023632 2.68880 1.56586 0.02632 0.009378 0.002578 0.012057 15.16271 8.76657 0.03190 0.000818 -0.000623 0.026576 13.77530 6.36601 0.02817 -0.004223 0.004059 0.006300 12.38957 8.76595 0.02722 0.000144 0.004075 0.011954 5.46158 6.36564 0.02960 0.004923 0.004798 0.011013 8.23319 1.56397 0.02790 -0.002306 0.003955 0.025894 6.84751 3.96510 0.03041 0.004476 0.000024 0.015680 5.46107 1.56469 0.02943 -0.007564 -0.004853 0.010510 4.07515 3.96468 0.02854 0.000127 -0.000755 0.012877 12.38951 7.16298 2.32428 0.002133 0.002177 -0.031026 11.00480 4.76308 2.32463 -0.017511 -0.008756 -0.009689 9.61888 7.16517 2.32750 0.002540 -0.008167 -0.040562 13.77962 4.76275 2.32772 -0.021483 -0.003698 -0.059015 11.00332 9.56374 2.32483 0.013865 0.000461 -0.027615 4.07787 2.36606 2.32979 0.011034 -0.013383 -0.028975 8.23496 9.56584 2.31930 -0.001883 -0.009161 -0.018587 12.39778 2.36630 2.33200 -0.016672 -0.019636 -0.039605 8.23036 4.76546 2.32808 0.025713 -0.025172 -0.021395 6.84653 7.16155 2.32894 0.011381 0.002925 -0.047117 5.46029 4.76311 2.32961 0.013203 -0.013292 -0.081101 15.16324 7.15919 2.32776 -0.009712 0.019428 -0.057497 9.61995 2.36326 2.32541 -0.003574 -0.000660 -0.000719 13.77572 9.56441 2.32769 -0.002864 0.008345 -0.017569 6.84289 2.36466 2.32832 0.032059 -0.015017 -0.020015 16.54951 9.55841 2.33191 -0.001936 0.015760 -0.020569 5.46528 3.15990 4.58994 0.002587 -0.021385 -0.054794 4.07372 5.55885 4.57411 -0.005951 -0.007310 -0.066292 2.69512 3.15855 4.59313 -0.039858 -0.018105 -0.061318 12.38517 5.55503 4.57671 -0.015263 -0.002317 -0.039859 6.85221 0.76116 4.58618 -0.009405 0.000841 -0.006614 11.00414 7.95796 4.58044 0.006120 0.002061 -0.019738 4.07577 0.75580 4.57929 0.002068 0.001914 -0.011863 13.77651 7.96392 4.57674 -0.002355 0.011135 -0.032603 9.61756 5.55172 4.58847 0.010028 -0.007920 -0.033936 8.23780 3.15487 4.58425 0.030550 -0.022819 0.001038 6.85219 5.55416 4.58457 0.016902 0.012871 -0.102920 11.00259 3.15755 4.58559 0.002712 -0.017139 -0.024906 8.23270 7.96091 4.57813 0.004251 0.013297 -0.038423 1.30093 0.75902 4.57892 0.011260 -0.003368 -0.008137 5.46232 7.95574 4.58918 -0.001165 0.039411 -0.054508 9.61644 0.76098 4.58712 0.011964 -0.001888 -0.007079 6.86141 3.93064 6.86743 -0.076479 0.042560 -0.182273 5.45980 1.54085 6.87282 -0.003704 -0.013704 0.070314 4.06009 3.94849 6.85977 -0.021962 -0.021444 -0.035985 8.23616 1.55228 6.91104 0.002332 -0.044617 -0.058719 5.46958 6.36405 6.83958 -0.013400 0.002873 -0.043448 15.15604 8.75979 6.87795 0.001730 0.004218 0.059976 13.75400 6.36398 6.84372 -0.002924 0.009207 0.013831 12.38727 8.75546 6.87290 -0.004458 0.015482 0.055378 2.68554 1.54181 6.87374 -0.002052 0.008517 0.049634 12.37926 3.94990 6.87514 -0.015561 0.007656 0.054771 11.00372 1.54947 6.87454 -0.005298 0.005878 0.070005 9.61999 3.94273 6.90953 0.091102 -0.003833 -0.122260 9.61827 8.74795 6.87475 0.015709 0.037295 0.044467 8.24800 6.36150 6.87759 0.055425 0.132669 -0.208088 6.85357 8.75628 6.87533 -0.006512 0.022593 0.063178 10.99937 6.34853 6.87664 -0.001064 -0.002960 0.059295 8.27827 3.58818 9.43350 -0.779850 1.797327 1.647482 8.19131 5.51874 8.97940 -0.199505 -0.365521 -0.386712 5.55454 4.75267 9.46180 -0.042570 0.065460 0.091223 4.77083 6.08381 9.41261 -0.148184 0.432340 0.233783 7.58438 4.80487 9.35400 1.050145 -0.028887 -0.537048 4.71723 5.15619 9.14213 -0.038471 -0.418060 0.155309 8.51484 3.44993 10.87804 0.399302 -0.224383 0.083593 6.33869 4.58036 11.49883 1.292339 0.261489 0.682414 7.79686 4.74959 11.28524 -1.611666 -1.663077 -1.047138 ----------------------------------------------------------------------------------- total drift: -0.000273 -0.000064 0.011516 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.1962295551 eV energy without entropy= -453.1949231156 energy(sigma->0) = -453.19579408 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.791 7 0.375 0.213 7.203 7.791 8 0.375 0.214 7.203 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.202 7.791 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.198 7.835 20 0.366 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.198 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.834 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.272 7.196 7.833 30 0.366 0.273 7.196 7.834 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.276 7.195 7.836 34 0.367 0.276 7.200 7.842 35 0.366 0.276 7.193 7.835 36 0.366 0.275 7.197 7.838 37 0.365 0.273 7.198 7.836 38 0.366 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.275 7.197 7.838 41 0.365 0.272 7.199 7.837 42 0.365 0.273 7.198 7.836 43 0.366 0.275 7.200 7.841 44 0.366 0.273 7.199 7.837 45 0.365 0.273 7.201 7.839 46 0.366 0.274 7.197 7.837 47 0.367 0.276 7.192 7.835 48 0.365 0.273 7.198 7.837 49 0.368 0.216 7.221 7.805 50 0.375 0.215 7.205 7.795 51 0.361 0.212 7.212 7.786 52 0.375 0.214 7.204 7.793 53 0.366 0.218 7.215 7.799 54 0.375 0.215 7.205 7.794 55 0.376 0.215 7.211 7.801 56 0.376 0.216 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.375 0.215 7.204 7.794 59 0.376 0.216 7.200 7.793 60 0.376 0.216 7.210 7.802 61 0.377 0.217 7.201 7.794 62 0.381 0.222 7.220 7.823 63 0.376 0.216 7.203 7.795 64 0.377 0.217 7.201 7.795 65 0.742 0.351 0.163 1.256 66 1.136 0.632 0.329 2.096 67 1.156 0.648 0.351 2.155 68 1.185 0.645 0.360 2.191 69 0.154 0.623 0.000 0.778 70 0.147 0.640 0.000 0.788 71 0.153 0.624 0.000 0.777 72 0.154 0.622 0.000 0.777 73 0.525 0.674 0.092 1.291 -------------------------------------------------- tot 29.04 21.08 462.17 512.28 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 -0.000 -0.000 -0.000 -0.000 9 -0.000 -0.000 -0.000 -0.000 10 -0.000 -0.000 0.000 0.000 11 -0.000 -0.000 -0.000 -0.000 12 -0.000 -0.000 -0.000 -0.000 13 -0.000 -0.000 -0.000 -0.000 14 -0.000 -0.000 0.000 -0.000 15 0.000 -0.000 0.000 0.000 16 -0.000 -0.000 0.000 0.000 17 -0.000 0.000 0.000 0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 0.000 0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 0.000 0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 0.000 0.000 36 -0.000 0.000 0.000 0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 0.000 0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 0.000 0.000 0.000 68 0.000 0.000 0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 0.000 -0.000 0.000 -0.000 72 0.000 -0.000 0.000 -0.000 73 -0.000 0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5316.132 User time (sec): 4253.807 System time (sec): 1062.326 Elapsed time (sec): 5318.648 Maximum memory used (kb): 213792. Average memory used (kb): N/A Minor page faults: 150106 Major page faults: 0 Voluntary context switches: 3019