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 07:39:51 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 2.81 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 2.81 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 2.76 39 2.77 24 2.77 27 2.77 20 2.77 35 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 19 2.77 45 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 20 2.77 44 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 2.81 26 0.245 0.746 0.080- 45 2.76 25 2.77 47 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- 22 2.76 33 2.76 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 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 47 2.77 48 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 44 2.77 41 2.77 17 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 2.79 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 33 2.77 25 2.77 49 2.78 60 2.82 52 2.83 43 0.329 0.578 0.158- 25 2.76 53 2.76 41 2.77 27 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 2.79 62 2.80 46 0.078 0.079 0.158- 32 2.76 24 2.76 44 2.77 23 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 2.75 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 0.161 0.237- 56 2.76 61 2.77 49 2.77 57 2.77 52 2.78 51 2.79 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 2.79 55 2.79 34 2.80 53 2.80 49 2.80 52 0.662 0.162 0.238- 49 2.75 60 2.76 54 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 2.75 63 2.76 43 2.76 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 2.76 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 2.79 40 2.80 57 0.162 0.161 0.237- 63 2.76 59 2.77 61 2.77 51 2.77 50 2.77 58 2.78 46 2.79 35 2.80 39 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 2.79 39 2.80 62 0.413 0.663 0.237- 66 2.26 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 2.76 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 0.661 0.661 0.237- 62 2.75 55 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80 38 2.80 65 0.560 0.375 0.325- 69 1.40 71 1.46 66 1.99 66 0.452 0.576 0.309- 69 1.02 65 1.99 62 2.26 67 0.254 0.495 0.326- 70 0.99 68 1.55 68 0.113 0.634 0.324- 70 0.97 67 1.55 53 2.68 69 0.434 0.500 0.321- 66 1.02 65 1.40 70 0.157 0.537 0.315- 68 0.97 67 0.99 71 0.588 0.358 0.374- 65 1.46 72 0.333 0.475 0.396- 73 0.457 0.496 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) 0.660967910 0.663082030 0.000899910 0.411085610 0.912955740 0.000731870 0.411138070 0.663030640 0.001009740 0.161078570 0.913063370 0.000898190 0.911175290 0.412858130 0.000996410 0.911148170 0.162949970 0.000978280 0.661111950 0.413011960 0.000883620 0.160966220 0.163084280 0.000887470 0.911095220 0.913036320 0.001082520 0.910959420 0.663016550 0.000951260 0.660995600 0.912969380 0.000918260 0.161119870 0.662975850 0.001001800 0.661152030 0.162881710 0.000942020 0.411130560 0.412961430 0.001032120 0.411077530 0.162957780 0.000997270 0.161095680 0.412913990 0.000965300 0.744467030 0.746014000 0.080013030 0.744552950 0.496063380 0.080025360 0.494453680 0.746248750 0.080127430 0.994857620 0.496025040 0.080135010 0.494419070 0.996051760 0.080032690 0.244592750 0.246422700 0.080208100 0.244619140 0.996279460 0.079835730 0.995023240 0.246451130 0.080286350 0.494168760 0.496322660 0.080147350 0.244593190 0.745859350 0.080179180 0.244454870 0.496065320 0.080201390 0.994860600 0.745607160 0.080137290 0.744618000 0.246123770 0.080052570 0.744445690 0.996125600 0.080134250 0.494041600 0.246274610 0.080154570 0.994962440 0.995479490 0.080284000 0.328407080 0.329097510 0.158003750 0.077933260 0.578954830 0.157438220 0.078605960 0.328949310 0.158119210 0.827804770 0.578546070 0.157548950 0.578404070 0.079274190 0.157885120 0.578113940 0.828816840 0.157678160 0.328260270 0.078708460 0.157637940 0.827857750 0.829450090 0.157551830 0.578356250 0.578197820 0.157965050 0.578732420 0.328563940 0.157819050 0.328834810 0.578439460 0.157815450 0.827947290 0.328862290 0.157863770 0.327991200 0.829122030 0.157598350 0.077804280 0.079047360 0.157628370 0.078388470 0.828582420 0.157983450 0.827721370 0.079252260 0.157916260 0.414177150 0.409335370 0.236379050 0.412184150 0.160503070 0.236571990 0.160551060 0.411269910 0.236080560 0.662021560 0.161688440 0.237918800 0.161955050 0.662794800 0.235372660 0.910850220 0.912321900 0.236752200 0.909142760 0.662812910 0.235544270 0.661333560 0.911891950 0.236567660 0.161928430 0.160586540 0.236604550 0.910866040 0.411380530 0.236650940 0.911794560 0.161374030 0.236621480 0.662347890 0.410610890 0.237866680 0.411973610 0.911088610 0.236632560 0.412645220 0.662567930 0.236724010 0.162184390 0.911954640 0.236657100 0.661487550 0.661184450 0.236695760 0.559883510 0.374538990 0.324812360 0.451927900 0.575503120 0.308944200 0.254065410 0.494808760 0.325762510 0.113176590 0.634169240 0.324026470 0.433892840 0.499634810 0.321441800 0.156566470 0.537165560 0.314614650 0.587622230 0.358274970 0.374338790 0.333202360 0.475477760 0.396119110 0.456792160 0.496352040 0.388497930 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) 0.66096791 0.66308203 0.00089991 0.41108561 0.91295574 0.00073187 0.41113807 0.66303064 0.00100974 0.16107857 0.91306337 0.00089819 0.91117529 0.41285813 0.00099641 0.91114817 0.16294997 0.00097828 0.66111195 0.41301196 0.00088362 0.16096622 0.16308428 0.00088747 0.91109522 0.91303632 0.00108252 0.91095942 0.66301655 0.00095126 0.66099560 0.91296938 0.00091826 0.16111987 0.66297585 0.00100180 0.66115203 0.16288171 0.00094202 0.41113056 0.41296143 0.00103212 0.41107753 0.16295778 0.00099727 0.16109568 0.41291399 0.00096530 0.74446703 0.74601400 0.08001303 0.74455295 0.49606338 0.08002536 0.49445368 0.74624875 0.08012743 0.99485762 0.49602504 0.08013501 0.49441907 0.99605176 0.08003269 0.24459275 0.24642270 0.08020810 0.24461914 0.99627946 0.07983573 0.99502324 0.24645113 0.08028635 0.49416876 0.49632266 0.08014735 0.24459319 0.74585935 0.08017918 0.24445487 0.49606532 0.08020139 0.99486060 0.74560716 0.08013729 0.74461800 0.24612377 0.08005257 0.74444569 0.99612560 0.08013425 0.49404160 0.24627461 0.08015457 0.99496244 0.99547949 0.08028400 0.32840708 0.32909751 0.15800375 0.07793326 0.57895483 0.15743822 0.07860596 0.32894931 0.15811921 0.82780477 0.57854607 0.15754895 0.57840407 0.07927419 0.15788512 0.57811394 0.82881684 0.15767816 0.32826027 0.07870846 0.15763794 0.82785775 0.82945009 0.15755183 0.57835625 0.57819782 0.15796505 0.57873242 0.32856394 0.15781905 0.32883481 0.57843946 0.15781545 0.82794729 0.32886229 0.15786377 0.32799120 0.82912203 0.15759835 0.07780428 0.07904736 0.15762837 0.07838847 0.82858242 0.15798345 0.82772137 0.07925226 0.15791626 0.41417715 0.40933537 0.23637905 0.41218415 0.16050307 0.23657199 0.16055106 0.41126991 0.23608056 0.66202156 0.16168844 0.23791880 0.16195505 0.66279480 0.23537266 0.91085022 0.91232190 0.23675220 0.90914276 0.66281291 0.23554427 0.66133356 0.91189195 0.23656766 0.16192843 0.16058654 0.23660455 0.91086604 0.41138053 0.23665094 0.91179456 0.16137403 0.23662148 0.66234789 0.41061089 0.23786668 0.41197361 0.91108861 0.23663256 0.41264522 0.66256793 0.23672401 0.16218439 0.91195464 0.23665710 0.66148755 0.66118445 0.23669576 0.55988351 0.37453899 0.32481236 0.45192790 0.57550312 0.30894420 0.25406541 0.49480876 0.32576251 0.11317659 0.63416924 0.32402647 0.43389284 0.49963481 0.32144180 0.15656647 0.53716556 0.31461465 0.58762223 0.35827497 0.37433879 0.33320236 0.47547776 0.39611911 0.45679216 0.49635204 0.38849793 position of ions in cartesian coordinates (Angst): 11.00384610 6.36660627 0.02614456 9.61858848 8.76577781 0.02126259 8.23372299 6.36611285 0.02933538 6.84738230 8.76681122 0.02609459 12.39076658 3.96407238 0.02894811 11.00511270 1.56457007 0.02842139 9.61919231 3.96554938 0.02567129 2.68866567 1.56585966 0.02578314 15.16259126 8.76655150 0.03144982 13.77511375 6.36597757 0.02763640 12.38939093 8.76590877 0.02667767 5.46149271 6.36558678 0.02910471 8.23305233 1.56391467 0.02736795 6.84739376 3.96506422 0.02998558 5.46092327 1.56464506 0.02897310 4.07501929 3.96460872 0.02804429 12.38932158 7.16288061 2.32457150 11.00468559 4.76297062 2.32492971 9.61875012 7.16513457 2.32789509 13.77957567 4.76260250 2.32811531 11.00313671 9.56362727 2.32514267 4.07780687 2.36603653 2.33023875 8.23489234 9.56581354 2.31942051 12.39791158 2.36630951 2.33251210 8.23013865 4.76546011 2.32847382 6.84641346 7.16139573 2.32939856 5.46015940 4.76298925 2.33004381 15.16315453 7.15897432 2.32818155 9.61987925 2.36316635 2.32572023 13.77556594 9.56433625 2.32809323 6.84260017 2.36461464 2.32868358 16.54943819 9.55813260 2.33244383 5.46535150 3.15984173 4.59039001 4.07344490 5.55885590 4.57396000 2.69501015 3.15841879 4.59374441 12.38492872 5.55493117 4.57717698 6.85216001 0.76115402 4.58694353 11.00399500 7.95791509 4.58093084 4.07570484 0.75572215 4.57976235 13.77638981 7.96399526 4.57726065 9.61738765 5.55158744 4.58926569 8.23772546 3.15471864 4.58502403 6.85230814 5.55390755 4.58491944 11.00239947 3.15758326 4.58632326 8.23260122 7.96084538 4.57861217 1.30080323 0.75897611 4.57948432 5.46228964 7.95566430 4.58980025 9.61619418 0.76094346 4.58784822 6.86107011 3.93024847 6.86738151 5.45958470 1.54107608 6.87298688 4.05986727 3.94882303 6.85870965 8.23607789 1.55245745 6.91211496 5.46974863 6.36384842 6.83814345 15.15591462 8.75969197 6.87822241 13.75384376 6.36402231 6.84312913 12.38716518 8.75556379 6.87286108 2.68548750 1.54187752 6.87393283 12.37914696 3.94988515 6.87528057 11.00354302 1.54943863 6.87442468 9.61958485 3.94249542 6.91060075 9.61808330 8.74785049 6.87474658 8.24786760 6.36167012 6.87740343 6.85349622 8.75616571 6.87545953 10.99908815 6.34838659 6.87658270 8.28360986 3.59614976 9.43658245 8.20075136 5.52571418 8.97557413 5.55974481 4.75092434 9.46418660 4.77026242 6.08899907 9.41375045 7.58022634 4.79726183 9.33865955 4.71358667 5.15761470 9.14031438 8.50098748 3.43999018 10.87544469 6.32996777 4.56531704 11.50821551 7.81591092 4.76574220 11.28680185 -------------------------------------------------------------------------------------------------------- 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 4616 (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) : 0.4224302E+04 (-0.2537980E+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] -14451.325217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009621 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191393 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404789.30481054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46519740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00101916 eigenvalues EBANDS = 2483.33114191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.30214713 eV energy without entropy = 4224.30112797 energy(sigma->0) = 4224.30180741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4326625E+04 (-0.3922768E+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] -14451.325217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009621 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191393 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404789.30481054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46519740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00318712 eigenvalues EBANDS = -1843.29649759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.32332440 eV energy without entropy = -102.32651152 energy(sigma->0) = -102.32438678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3228355E+03 (-0.3020364E+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] -14451.325217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009621 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191393 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404789.30481054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46519740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00925015 eigenvalues EBANDS = -2166.13804101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.15880479 eV energy without entropy = -425.16805494 energy(sigma->0) = -425.16188818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8680891E+01 (-0.8571101E+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] -14451.325217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009621 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191393 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404789.30481054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46519740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01092906 eigenvalues EBANDS = -2174.82061083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.83969571 eV energy without entropy = -433.85062477 energy(sigma->0) = -433.84333873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2942982E+00 (-0.2933580E+00) number of electron 674.0000009 magnetization 69.8708893 augmentation part 188.2847066 magnetization 53.6285536 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem Tr[quadrupol] -14451.325217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97565E+01 rms(broyden)= 0.97561E+01 rms(prec ) = 0.98339E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66191393 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404789.30481054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46519740 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01107506 eigenvalues EBANDS = -2175.11505498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.13399386 eV energy without entropy = -434.14506892 energy(sigma->0) = -434.13768555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9678 total energy-change (2. order) : 0.4661448E+02 (-0.1081569E+02) number of electron 674.0000010 magnetization 67.5345295 augmentation part 199.7591282 magnetization 49.7700599 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.806770 electrons x Angstroem Tr[quadrupol] -14437.783630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019042 eV added-field ion interaction 1.905943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74349E+01 rms(broyden)= 0.74341E+01 rms(prec ) = 0.80334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8067 0.8067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.53919358 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -403947.07056384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51441400 PAW double counting = 51889.91382045 -50181.69680701 entropy T*S EENTRO = 0.00098211 eigenvalues EBANDS = -2887.01631451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.51951365 eV energy without entropy = -387.52049576 energy(sigma->0) = -387.51984102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11364 total energy-change (2. order) :-0.3949827E+03 (-0.3997349E+02) number of electron 674.0000009 magnetization 66.2571723 augmentation part 182.0434974 magnetization 46.6608645 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.604798 electrons x Angstroem Tr[quadrupol] -14460.131470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.276226 eV added-field ion interaction -114.135000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15344E+02 rms(broyden)= 0.15343E+02 rms(prec ) = 0.20318E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5318 0.9384 0.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1238.24106640 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404815.16761041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.54072688 PAW double counting = 55231.10625599 -53550.61946510 entropy T*S EENTRO = -0.00024570 eigenvalues EBANDS = -2256.89869171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -782.50220208 eV energy without entropy = -782.50195638 energy(sigma->0) = -782.50212018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9962 total energy-change (2. order) : 0.3019918E+03 (-0.8544390E+01) number of electron 674.0000010 magnetization 62.9776083 augmentation part 195.0926578 magnetization 52.7371258 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.668792 electrons x Angstroem Tr[quadrupol] -14459.311051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013085 eV added-field ion interaction 17.543427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84583E+01 rms(broyden)= 0.84580E+01 rms(prec ) = 0.95336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6024 1.3214 0.3408 0.1451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.18263401 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404663.19899006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.95552954 PAW double counting = 56910.38067144 -55250.72043011 entropy T*S EENTRO = 0.01108196 eigenvalues EBANDS = -2218.41668033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -480.51042198 eV energy without entropy = -480.52150394 energy(sigma->0) = -480.51411597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) : 0.5100392E+02 (-0.7510589E+01) number of electron 674.0000010 magnetization 60.1545590 augmentation part 199.8892534 magnetization 50.5405172 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.383279 electrons x Angstroem Tr[quadrupol] -14437.180505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.055979 eV added-field ion interaction -44.539937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63500E+01 rms(broyden)= 0.63498E+01 rms(prec ) = 0.87806E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7043 1.7550 0.6262 0.3202 0.1156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.05637629 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -403969.12253034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.17182762 PAW double counting = 59939.33041185 -58313.49389655 entropy T*S EENTRO = -0.01565262 eigenvalues EBANDS = -2772.72879773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.50649992 eV energy without entropy = -429.49084729 energy(sigma->0) = -429.50128238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) : 0.5904900E+02 (-0.2986729E+01) number of electron 674.0000010 magnetization 58.2422359 augmentation part 200.3641774 magnetization 39.4831575 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.718625 electrons x Angstroem Tr[quadrupol] -14462.607192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015108 eV added-field ion interaction -23.138867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32138E+01 rms(broyden)= 0.32134E+01 rms(prec ) = 0.36761E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6937 2.0783 0.4710 0.4022 0.4022 0.1148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.49831691 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404549.90234236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05353055 PAW double counting = 60717.84113913 -59092.18818367 entropy T*S EENTRO = -0.00571297 eigenvalues EBANDS = -2160.05001165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.45750249 eV energy without entropy = -370.45178952 energy(sigma->0) = -370.45559817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9954 total energy-change (2. order) : 0.1087289E+01 (-0.1397997E+01) number of electron 674.0000010 magnetization 56.9374875 augmentation part 201.3537556 magnetization 41.0021286 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.234836 electrons x Angstroem Tr[quadrupol] -14453.922158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001613 eV added-field ion interaction -7.561433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19012E+01 rms(broyden)= 0.19006E+01 rms(prec ) = 0.19844E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6721 2.0698 0.5969 0.5969 0.1148 0.3270 0.3270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.08924631 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404363.61677774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.34514438 PAW double counting = 61652.33685141 -60036.39618653 entropy T*S EENTRO = -0.02458633 eigenvalues EBANDS = -2347.39966647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.37021341 eV energy without entropy = -369.34562708 energy(sigma->0) = -369.36201796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10237 total energy-change (2. order) :-0.1971121E+01 (-0.3353798E+00) number of electron 674.0000010 magnetization 55.7875145 augmentation part 201.0507074 magnetization 39.2873700 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.067777 electrons x Angstroem Tr[quadrupol] -14454.112842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction 2.384561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12755E+01 rms(broyden)= 0.12754E+01 rms(prec ) = 0.13343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6650 2.0286 0.7205 0.7205 0.1148 0.4116 0.3294 0.3294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.03671951 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404376.94350238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.00233151 PAW double counting = 61611.18011732 -59992.71207291 entropy T*S EENTRO = -0.00605490 eigenvalues EBANDS = -2347.19463370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.34133398 eV energy without entropy = -371.33527909 energy(sigma->0) = -371.33931568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) :-0.2482384E+01 (-0.1848037E+00) number of electron 674.0000010 magnetization 53.7642114 augmentation part 200.8572517 magnetization 37.9377557 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.068541 electrons x Angstroem Tr[quadrupol] -14453.126690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction 2.411423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13537E+01 rms(broyden)= 0.13537E+01 rms(prec ) = 0.14317E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6772 2.0166 0.8967 0.8967 0.5490 0.1148 0.3468 0.3468 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.06357837 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404364.72099918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.64161199 PAW double counting = 61523.26649390 -59903.02371591 entropy T*S EENTRO = -0.00626294 eigenvalues EBANDS = -2362.34018567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.82371787 eV energy without entropy = -373.81745494 energy(sigma->0) = -373.82163023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) :-0.3524766E+01 (-0.1434017E+00) number of electron 674.0000010 magnetization 50.7942774 augmentation part 200.7381312 magnetization 34.8347413 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.164929 electrons x Angstroem Tr[quadrupol] -14451.545350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000796 eV added-field ion interaction 9.739313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11308E+01 rms(broyden)= 0.11308E+01 rms(prec ) = 0.11756E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 2.0955 1.1186 1.1186 0.6975 0.1148 0.4391 0.3301 0.3301 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.39080973 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404334.56061105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.09812630 PAW double counting = 61499.78499009 -59878.58537524 entropy T*S EENTRO = -0.00466660 eigenvalues EBANDS = -2401.76751851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.34848370 eV energy without entropy = -377.34381710 energy(sigma->0) = -377.34692816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) :-0.4916801E+01 (-0.1358719E+00) number of electron 674.0000010 magnetization 48.2734997 augmentation part 200.6412378 magnetization 32.5205813 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.527115 electrons x Angstroem Tr[quadrupol] -14449.710539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008129 eV added-field ion interaction 18.545180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75770E+00 rms(broyden)= 0.75767E+00 rms(prec ) = 0.79012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7143 2.0665 1.2330 1.2330 0.7330 0.1148 0.4593 0.4593 0.3201 0.3201 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.18934362 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404307.64822238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60425207 PAW double counting = 61569.30276347 -59948.48961580 entropy T*S EENTRO = -0.00160960 eigenvalues EBANDS = -2438.51795742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.26528446 eV energy without entropy = -382.26367486 energy(sigma->0) = -382.26474793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10835 total energy-change (2. order) :-0.6024647E+01 (-0.1252340E+00) number of electron 674.0000010 magnetization 46.0760369 augmentation part 200.5110651 magnetization 31.2167217 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.585616 electrons x Angstroem Tr[quadrupol] -14449.000228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010033 eV added-field ion interaction 34.581510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76887E+00 rms(broyden)= 0.76884E+00 rms(prec ) = 0.79881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7235 1.9306 1.9306 0.8387 0.8387 0.6174 0.5501 0.1148 0.3325 0.3325 0.2663 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.22376913 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404289.44609861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.41210528 PAW double counting = 61514.58575963 -59893.09029659 entropy T*S EENTRO = -0.00540265 eigenvalues EBANDS = -2475.26552915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.28993139 eV energy without entropy = -388.28452874 energy(sigma->0) = -388.28813051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11069 total energy-change (2. order) :-0.3369056E+01 (-0.1096950E+00) number of electron 674.0000010 magnetization 42.7698126 augmentation part 200.3737772 magnetization 28.5757585 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.538490 electrons x Angstroem Tr[quadrupol] -14448.306431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008483 eV added-field ion interaction 35.011977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72575E+00 rms(broyden)= 0.72573E+00 rms(prec ) = 0.78262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7900 2.2878 2.2878 1.0375 1.0375 0.6069 0.6069 0.1148 0.3585 0.3400 0.3400 0.2593 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.65578589 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404281.78627168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.55704571 PAW double counting = 61390.90610395 -59768.11162272 entropy T*S EENTRO = -0.00920289 eigenvalues EBANDS = -2486.16658716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.65898733 eV energy without entropy = -391.64978444 energy(sigma->0) = -391.65591970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11703 total energy-change (2. order) :-0.4623218E+01 (-0.1741478E+00) number of electron 674.0000010 magnetization 40.2515609 augmentation part 200.2218129 magnetization 27.2691644 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.570716 electrons x Angstroem Tr[quadrupol] -14448.561858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009529 eV added-field ion interaction 37.107246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68293E+00 rms(broyden)= 0.68292E+00 rms(prec ) = 0.72200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8054 2.5158 2.5158 1.1286 1.1286 0.6053 0.6053 0.1148 0.3935 0.3935 0.3127 0.3127 0.2042 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.75000957 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404291.36272303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.70899248 PAW double counting = 61268.70169016 -59644.93870730 entropy T*S EENTRO = -0.01782214 eigenvalues EBANDS = -2481.41940654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.28220523 eV energy without entropy = -396.26438309 energy(sigma->0) = -396.27626452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.2702434E+01 (-0.7912945E-01) number of electron 674.0000010 magnetization 37.4250612 augmentation part 200.1777609 magnetization 25.3088658 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.605832 electrons x Angstroem Tr[quadrupol] -14448.768635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010738 eV added-field ion interaction 37.582865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54475E+00 rms(broyden)= 0.54474E+00 rms(prec ) = 0.56241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7999 2.6188 2.6188 1.1772 1.1772 0.5919 0.5919 0.5234 0.4571 0.1148 0.3260 0.3260 0.2581 0.2012 0.2158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.22442013 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404295.79353997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.80124647 PAW double counting = 61223.17550219 -59599.30162333 entropy T*S EENTRO = -0.01898035 eigenvalues EBANDS = -2478.36742549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.98463877 eV energy without entropy = -398.96565843 energy(sigma->0) = -398.97831199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.2826767E+01 (-0.6696961E-01) number of electron 674.0000010 magnetization 32.3870851 augmentation part 200.1887126 magnetization 21.2847911 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.606419 electrons x Angstroem Tr[quadrupol] -14448.762469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010759 eV added-field ion interaction 34.000631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47748E+00 rms(broyden)= 0.47747E+00 rms(prec ) = 0.48734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8621 3.6045 2.3222 1.2904 1.2904 0.7294 0.7294 0.6188 0.4559 0.4559 0.1148 0.3257 0.3257 0.2616 0.2044 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.64216463 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404294.42233332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.55449918 PAW double counting = 61210.27615138 -59586.73398445 entropy T*S EENTRO = -0.01557029 eigenvalues EBANDS = -2476.40809464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.81140595 eV energy without entropy = -401.79583566 energy(sigma->0) = -401.80621585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12578 total energy-change (2. order) :-0.4541494E+01 (-0.1605129E+00) number of electron 674.0000010 magnetization 26.0014473 augmentation part 200.0959692 magnetization 16.6017265 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.505168 electrons x Angstroem Tr[quadrupol] -14449.086406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007466 eV added-field ion interaction 23.801977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47485E+00 rms(broyden)= 0.47484E+00 rms(prec ) = 0.50162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9505 5.1737 2.2108 1.4223 1.4223 0.8260 0.8260 0.6373 0.4623 0.4623 0.1148 0.3256 0.3256 0.3384 0.2552 0.2041 0.2009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.44680416 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404298.93781318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91509308 PAW double counting = 61160.30583236 -59536.81308332 entropy T*S EENTRO = -0.01558387 eigenvalues EBANDS = -2462.54991100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.35290020 eV energy without entropy = -406.33731633 energy(sigma->0) = -406.34770558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13049 total energy-change (2. order) :-0.3752595E+01 (-0.1896774E+00) number of electron 674.0000010 magnetization 24.1762211 augmentation part 199.9723361 magnetization 17.3519641 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.323991 electrons x Angstroem Tr[quadrupol] -14450.248809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003071 eV added-field ion interaction 13.332151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50174E+00 rms(broyden)= 0.50172E+00 rms(prec ) = 0.55113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9372 5.5348 2.2409 1.4433 1.4433 0.8467 0.8467 0.6254 0.4546 0.4546 0.1148 0.3589 0.3301 0.3301 0.2523 0.2523 0.2039 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.98137214 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404313.20673080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88067935 PAW double counting = 61069.18794905 -59445.47566182 entropy T*S EENTRO = -0.02848195 eigenvalues EBANDS = -2438.74038287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10549532 eV energy without entropy = -410.07701337 energy(sigma->0) = -410.09600134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.6185960E+00 (-0.1786241E-01) number of electron 674.0000010 magnetization 23.7178107 augmentation part 199.9337423 magnetization 17.7511839 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.253694 electrons x Angstroem Tr[quadrupol] -14450.853557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001883 eV added-field ion interaction 9.682503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47906E+00 rms(broyden)= 0.47905E+00 rms(prec ) = 0.52278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8862 5.5408 2.2427 1.4436 1.4436 0.8470 0.8470 0.6249 0.4532 0.4532 0.1148 0.3572 0.3301 0.3301 0.2509 0.2509 0.2038 0.1993 0.0192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.33291286 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404321.16789182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37587325 PAW double counting = 61033.93584626 -59410.11483747 entropy T*S EENTRO = -0.03135935 eigenvalues EBANDS = -2427.35039664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72409134 eV energy without entropy = -410.69273199 energy(sigma->0) = -410.71363822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10565 total energy-change (2. order) :-0.1733878E+00 (-0.3103645E-02) number of electron 674.0000010 magnetization 24.6439264 augmentation part 199.9288027 magnetization 18.9328492 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.235096 electrons x Angstroem Tr[quadrupol] -14451.022156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001617 eV added-field ion interaction 8.271244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47941E+00 rms(broyden)= 0.47941E+00 rms(prec ) = 0.52106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8931 5.4957 2.1954 1.4430 1.4430 0.7154 0.8569 0.8569 0.6368 0.4953 0.4953 0.1148 0.3902 0.3299 0.3299 0.3129 0.2584 0.2037 0.1978 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.92191980 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404323.33575452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22131177 PAW double counting = 61024.71327400 -59400.87267133 entropy T*S EENTRO = -0.03143806 eigenvalues EBANDS = -2423.80988236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89747914 eV energy without entropy = -410.86604108 energy(sigma->0) = -410.88699978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) : 0.2207581E+00 (-0.2171120E-02) number of electron 674.0000010 magnetization 28.1202936 augmentation part 199.9448796 magnetization 21.8400546 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.260203 electrons x Angstroem Tr[quadrupol] -14450.682195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001981 eV added-field ion interaction 9.154573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46970E+00 rms(broyden)= 0.46970E+00 rms(prec ) = 0.51766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9794 5.9174 2.3374 2.0361 1.4654 1.4654 0.8897 0.8897 0.6752 0.6035 0.6035 0.1148 0.4099 0.4099 0.3257 0.3257 0.2831 0.2563 0.2042 0.2005 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.80488473 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404319.73676950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.43240224 PAW double counting = 61044.32554989 -59420.54290246 entropy T*S EENTRO = -0.03043027 eigenvalues EBANDS = -2428.22521722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.67672103 eV energy without entropy = -410.64629076 energy(sigma->0) = -410.66657760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13387 total energy-change (2. order) : 0.5661046E+00 (-0.1913246E-01) number of electron 674.0000010 magnetization 31.5178874 augmentation part 199.9898128 magnetization 23.2140209 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.328140 electrons x Angstroem Tr[quadrupol] -14449.863595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003150 eV added-field ion interaction 11.544770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43967E+00 rms(broyden)= 0.43966E+00 rms(prec ) = 0.47702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0775 6.3666 4.3539 1.8226 1.5417 1.5417 0.9488 0.9488 0.6795 0.6795 0.6243 0.4658 0.4658 0.1148 0.3268 0.3268 0.3335 0.2596 0.2524 0.2042 0.2003 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.19391193 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404312.70635272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11233069 PAW double counting = 61118.87682054 -59495.41387207 entropy T*S EENTRO = -0.01398975 eigenvalues EBANDS = -2437.45522665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11061645 eV energy without entropy = -410.09662670 energy(sigma->0) = -410.10595320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13523 total energy-change (2. order) : 0.2836778E+00 (-0.1507805E-01) number of electron 674.0000010 magnetization 32.5204950 augmentation part 200.0050534 magnetization 22.9374638 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.375391 electrons x Angstroem Tr[quadrupol] -14449.398272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004123 eV added-field ion interaction 13.207153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51224E+00 rms(broyden)= 0.51223E+00 rms(prec ) = 0.52518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0511 6.2531 4.8530 1.8036 1.6799 1.4419 0.9569 0.9569 0.6790 0.6790 0.6128 0.4672 0.4672 0.1148 0.3268 0.3268 0.3346 0.2591 0.2519 0.2042 0.2003 0.1714 0.0842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.85532255 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404310.05764400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63089547 PAW double counting = 61167.60213943 -59544.33427063 entropy T*S EENTRO = -0.00999593 eigenvalues EBANDS = -2441.80914709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82693864 eV energy without entropy = -409.81694271 energy(sigma->0) = -409.82360666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10263 total energy-change (2. order) : 0.1481202E+00 (-0.1106249E-02) number of electron 674.0000010 magnetization 24.3126687 augmentation part 200.0114592 magnetization 14.4757614 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.390087 electrons x Angstroem Tr[quadrupol] -14449.171285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004452 eV added-field ion interaction 13.724198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54151E+00 rms(broyden)= 0.54151E+00 rms(prec ) = 0.55276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0444 8.2390 1.6535 1.6535 1.7967 1.6233 1.6233 0.9361 0.9361 0.7398 0.7398 0.5541 0.5541 0.4805 0.1148 0.3633 0.3267 0.3267 0.2826 0.2566 0.2436 0.2042 0.2004 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.37203846 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404307.85680951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.82285246 PAW double counting = 61177.25613373 -59553.98262530 entropy T*S EENTRO = -0.00983851 eigenvalues EBANDS = -2444.57633133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67881842 eV energy without entropy = -409.66897991 energy(sigma->0) = -409.67553892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15862 total energy-change (2. order) :-0.1491321E+01 (-0.6219389E-01) number of electron 674.0000010 magnetization 17.9829905 augmentation part 199.9704287 magnetization 11.0183497 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.235980 electrons x Angstroem Tr[quadrupol] -14452.179275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001629 eV added-field ion interaction 17.455379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54481E+00 rms(broyden)= 0.54479E+00 rms(prec ) = 0.56338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 10.5691 1.9714 1.9714 1.8857 1.7172 1.7172 0.9424 0.9424 0.7602 0.7602 0.5631 0.5631 0.1148 0.4321 0.3981 0.3259 0.3259 0.3070 0.2595 0.2544 0.2043 0.2003 0.2194 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.10604223 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404334.40520999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14627935 PAW double counting = 61094.45482112 -59471.26397647 entropy T*S EENTRO = -0.02538681 eigenvalues EBANDS = -2421.47847030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17013930 eV energy without entropy = -411.14475249 energy(sigma->0) = -411.16167703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15596 total energy-change (2. order) :-0.7380372E+00 (-0.3404909E-01) number of electron 674.0000010 magnetization 9.9616821 augmentation part 199.9173053 magnetization 6.0146547 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.013273 electrons x Angstroem Tr[quadrupol] -14453.945723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.466978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60835E+00 rms(broyden)= 0.60833E+00 rms(prec ) = 0.61929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2944 14.4454 2.1291 2.1291 1.9636 1.7798 1.7798 0.9607 0.9607 0.7620 0.7620 0.5579 0.5579 0.4306 0.4306 0.1148 0.3823 0.3254 0.3254 0.3035 0.2576 0.2484 0.2042 0.2004 0.1719 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11926536 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404356.51109542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25346171 PAW double counting = 61031.42963589 -59408.32211495 entropy T*S EENTRO = -0.02409399 eigenvalues EBANDS = -2382.14899665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90817648 eV energy without entropy = -411.88408249 energy(sigma->0) = -411.90014515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15183 total energy-change (2. order) :-0.1306070E+01 (-0.3042368E-01) number of electron 674.0000010 magnetization 6.5616026 augmentation part 199.8908586 magnetization 5.0803041 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.227254 electrons x Angstroem Tr[quadrupol] -14456.562347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001511 eV added-field ion interaction -4.605128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47661E+00 rms(broyden)= 0.47659E+00 rms(prec ) = 0.49303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 15.5628 2.1947 2.1947 1.9631 1.7428 1.7428 0.9597 0.9597 0.7415 0.7415 0.5535 0.5535 0.1148 0.4020 0.4020 0.4143 0.3601 0.3290 0.3290 0.2642 0.2535 0.2484 0.2041 0.2005 0.1710 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.04565392 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404380.64902168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85699558 PAW double counting = 60962.09213488 -59339.01515819 entropy T*S EENTRO = 0.01525551 eigenvalues EBANDS = -2352.85586821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21424663 eV energy without entropy = -413.22950214 energy(sigma->0) = -413.21933180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12143 total energy-change (2. order) :-0.4965278E+00 (-0.4493689E-02) number of electron 674.0000010 magnetization 6.2136147 augmentation part 199.9056837 magnetization 5.1357402 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.297579 electrons x Angstroem Tr[quadrupol] -14457.583374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002591 eV added-field ion interaction -4.254487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32671E+00 rms(broyden)= 0.32670E+00 rms(prec ) = 0.33990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 15.7417 2.2826 2.2826 1.9072 1.7319 1.7319 0.9492 0.9492 0.7254 0.7254 0.4907 0.4907 0.5726 0.5726 0.1148 0.4309 0.4309 0.3256 0.3256 0.3539 0.2940 0.2576 0.2469 0.2042 0.2004 0.1716 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.39521508 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404387.02402638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30888550 PAW double counting = 60938.23258781 -59315.18222750 entropy T*S EENTRO = 0.01419078 eigenvalues EBANDS = -2346.75116132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.71077448 eV energy without entropy = -413.72496526 energy(sigma->0) = -413.71550474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10473 total energy-change (2. order) :-0.2321389E-01 (-0.1026323E-02) number of electron 674.0000010 magnetization 5.6690458 augmentation part 199.9180922 magnetization 4.6817639 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.288957 electrons x Angstroem Tr[quadrupol] -14457.590694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002443 eV added-field ion interaction -3.269073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28696E+00 rms(broyden)= 0.28696E+00 rms(prec ) = 0.29656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 17.4262 2.5229 2.5229 1.8919 1.8919 1.5655 0.9382 0.9382 0.9130 0.9130 0.7521 0.7521 0.5842 0.5842 0.4542 0.4542 0.1148 0.3790 0.3263 0.3263 0.3151 0.2791 0.2572 0.2457 0.2042 0.2004 0.1715 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.38077632 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404382.76868758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25796540 PAW double counting = 60947.42008494 -59324.49402196 entropy T*S EENTRO = 0.01196314 eigenvalues EBANDS = -2351.83783020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73398837 eV energy without entropy = -413.74595151 energy(sigma->0) = -413.73797608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11820 total energy-change (2. order) :-0.2315610E+00 (-0.2896169E-02) number of electron 674.0000010 magnetization 4.1178271 augmentation part 199.9627103 magnetization 3.2643734 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.236272 electrons x Angstroem Tr[quadrupol] -14457.003295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001633 eV added-field ion interaction -11.837350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24110E+00 rms(broyden)= 0.24109E+00 rms(prec ) = 0.25084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 19.5793 2.4647 2.4647 2.0427 2.0427 1.4071 1.1108 1.1108 0.9535 0.9535 0.7372 0.7372 0.5741 0.5741 0.4627 0.4627 0.1148 0.4293 0.3266 0.3266 0.3552 0.2908 0.2578 0.2578 0.2433 0.2042 0.2004 0.1715 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.81330982 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404368.84150033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89988213 PAW double counting = 60987.32028064 -59364.92585896 entropy T*S EENTRO = 0.00977297 eigenvalues EBANDS = -2356.53719718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.96554934 eV energy without entropy = -413.97532231 energy(sigma->0) = -413.96880700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) :-0.1987804E+00 (-0.2213408E-02) number of electron 674.0000010 magnetization 2.6082517 augmentation part 200.0055699 magnetization 1.9932949 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.285802 electrons x Angstroem Tr[quadrupol] -14457.368475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002390 eV added-field ion interaction -8.349763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20526E+00 rms(broyden)= 0.20526E+00 rms(prec ) = 0.23196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4477 21.3980 2.3034 2.3034 2.1336 2.1336 1.4299 1.2368 1.2368 0.9940 0.9940 0.7198 0.7198 0.6031 0.6031 0.4928 0.4818 0.4818 0.1148 0.3717 0.3264 0.3264 0.3045 0.2773 0.2575 0.2453 0.2042 0.2004 0.1715 0.1760 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.30014008 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404358.77004573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57878906 PAW double counting = 60999.69539755 -59377.65019182 entropy T*S EENTRO = 0.00316766 eigenvalues EBANDS = -2369.61734809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.16432972 eV energy without entropy = -414.16749738 energy(sigma->0) = -414.16538561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10982 total energy-change (2. order) :-0.6418698E-01 (-0.1533880E-02) number of electron 674.0000010 magnetization 1.9819972 augmentation part 200.0411101 magnetization 1.6625573 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.308383 electrons x Angstroem Tr[quadrupol] -14457.598681 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002782 eV added-field ion interaction -6.249160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13377E+00 rms(broyden)= 0.13377E+00 rms(prec ) = 0.15101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 22.3848 2.2436 2.2436 2.1328 2.1328 1.5184 1.3414 1.3414 1.0508 1.0508 0.7462 0.7462 0.5929 0.5929 0.5465 0.5465 0.4339 0.4339 0.1148 0.3264 0.3264 0.3500 0.2982 0.2719 0.2565 0.2456 0.2042 0.2004 0.1760 0.1714 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.40035075 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404349.98623677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40008951 PAW double counting = 60992.19507720 -59370.26489203 entropy T*S EENTRO = 0.00026786 eigenvalues EBANDS = -2380.26893478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.22851670 eV energy without entropy = -414.22878455 energy(sigma->0) = -414.22860598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10698 total energy-change (2. order) :-0.1687290E+00 (-0.9703285E-03) number of electron 674.0000010 magnetization 1.9204174 augmentation part 200.0690522 magnetization 1.7418331 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.258874 electrons x Angstroem Tr[quadrupol] -14457.003021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001961 eV added-field ion interaction -12.197368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11910E+00 rms(broyden)= 0.11909E+00 rms(prec ) = 0.13056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4406 22.5041 2.4644 2.4644 2.0558 2.0558 1.4660 1.3702 1.3702 1.0691 1.0691 0.7752 0.7752 0.6036 0.6036 0.5598 0.5598 0.4507 0.4507 0.1148 0.3266 0.3266 0.3391 0.3391 0.2965 0.2633 0.2583 0.2454 0.2042 0.2004 0.1758 0.1716 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.45296445 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404335.95356117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14498464 PAW double counting = 60989.09438119 -59367.20605985 entropy T*S EENTRO = -0.00012701 eigenvalues EBANDS = -2388.22558955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39724575 eV energy without entropy = -414.39711874 energy(sigma->0) = -414.39720341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10660 total energy-change (2. order) :-0.6506638E-01 (-0.6804845E-03) number of electron 674.0000010 magnetization 1.7024643 augmentation part 200.0881446 magnetization 1.5286349 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.234210 electrons x Angstroem Tr[quadrupol] -14456.633474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001605 eV added-field ion interaction -6.842485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80978E-01 rms(broyden)= 0.80976E-01 rms(prec ) = 0.85261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 22.7503 2.7583 2.7583 1.9979 1.9979 1.5674 1.4155 1.4155 1.0488 1.0488 0.8194 0.8194 0.7115 0.7115 0.5914 0.5914 0.4569 0.4569 0.4573 0.1148 0.3266 0.3266 0.3523 0.3104 0.2869 0.2633 0.2564 0.2455 0.2042 0.2004 0.1758 0.1715 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.80820287 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404320.05046255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00535857 PAW double counting = 61002.17858091 -59380.42729400 entropy T*S EENTRO = -0.00092691 eigenvalues EBANDS = -2409.27153258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46231212 eV energy without entropy = -414.46138521 energy(sigma->0) = -414.46200315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11812 total energy-change (2. order) :-0.1744128E+00 (-0.1310615E-02) number of electron 674.0000010 magnetization 1.4306682 augmentation part 200.1123752 magnetization 1.2860977 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.159592 electrons x Angstroem Tr[quadrupol] -14455.519142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000745 eV added-field ion interaction -7.519502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69636E-01 rms(broyden)= 0.69632E-01 rms(prec ) = 0.74786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 23.0260 2.8017 2.8017 1.9917 1.9917 1.8653 1.4041 1.4041 1.0699 1.0699 0.8563 0.8563 0.7649 0.7649 0.5832 0.5832 0.4703 0.4703 0.4826 0.1148 0.3833 0.3264 0.3264 0.3573 0.2961 0.2785 0.2564 0.2518 0.2457 0.2042 0.2004 0.1758 0.1715 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.13204523 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404292.83109339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72339899 PAW double counting = 61014.32720540 -59392.66367859 entropy T*S EENTRO = -0.00170232 eigenvalues EBANDS = -2435.61866185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63672497 eV energy without entropy = -414.63502265 energy(sigma->0) = -414.63615753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11573 total energy-change (2. order) :-0.7104097E-01 (-0.1093951E-02) number of electron 674.0000010 magnetization 1.1281449 augmentation part 200.1287697 magnetization 1.0226867 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.104417 electrons x Angstroem Tr[quadrupol] -14454.531800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction -5.542912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58089E-01 rms(broyden)= 0.58086E-01 rms(prec ) = 0.67528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4525 23.2555 2.7825 2.7332 2.7332 1.9891 1.9891 1.3564 1.3564 1.0915 1.0915 0.9395 0.9395 0.8202 0.8202 0.5855 0.5855 0.5774 0.5774 0.4503 0.4503 0.1148 0.3265 0.3265 0.3521 0.3521 0.2979 0.2042 0.2004 0.2725 0.2570 0.2460 0.2460 0.1758 0.1715 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.10906135 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404265.89323587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56506544 PAW double counting = 61013.77101875 -59392.04820996 entropy T*S EENTRO = -0.00156187 eigenvalues EBANDS = -2464.50566536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70776594 eV energy without entropy = -414.70620408 energy(sigma->0) = -414.70724532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12152 total energy-change (2. order) :-0.1208113E+00 (-0.1569974E-02) number of electron 674.0000010 magnetization 0.6946769 augmentation part 200.1468894 magnetization 0.6180603 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.046086 electrons x Angstroem Tr[quadrupol] -14453.315731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -2.446427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48310E-01 rms(broyden)= 0.48306E-01 rms(prec ) = 0.53053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 23.4033 4.1299 2.6334 2.6334 2.0228 2.0228 1.3415 1.3415 1.3157 1.0324 1.0324 0.8398 0.8398 0.7176 0.7176 0.5905 0.5905 0.6274 0.4586 0.4586 0.1148 0.4120 0.3265 0.3265 0.3491 0.3188 0.2978 0.2042 0.2004 0.2717 0.2569 0.2457 0.2444 0.1758 0.1715 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.20580326 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404234.50355831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35733535 PAW double counting = 61015.55986531 -59393.78238074 entropy T*S EENTRO = -0.00162834 eigenvalues EBANDS = -2498.95977537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82857727 eV energy without entropy = -414.82694893 energy(sigma->0) = -414.82803449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11925 total energy-change (2. order) :-0.1211442E+00 (-0.1293761E-02) number of electron 674.0000010 magnetization 0.4573024 augmentation part 200.1591560 magnetization 0.4283470 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.003144 electrons x Angstroem Tr[quadrupol] -14452.199737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.148159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35263E-01 rms(broyden)= 0.35260E-01 rms(prec ) = 0.37397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 23.4637 5.4241 2.5704 2.5704 2.0393 2.0393 1.5319 1.3406 1.3406 1.0920 1.0920 0.8505 0.8505 0.7548 0.7548 0.5866 0.5866 0.6318 0.5357 0.4576 0.4576 0.1148 0.3264 0.3264 0.3571 0.3571 0.3006 0.2907 0.2042 0.2004 0.2698 0.2570 0.2453 0.2429 0.1758 0.1715 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80045139 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404207.04102849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17055448 PAW double counting = 61019.71456099 -59397.90461565 entropy T*S EENTRO = -0.00154422 eigenvalues EBANDS = -2528.98386153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94972146 eV energy without entropy = -414.94817725 energy(sigma->0) = -414.94920672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11231 total energy-change (2. order) :-0.6683538E-01 (-0.4693873E-03) number of electron 674.0000010 magnetization 0.2580428 augmentation part 200.1644568 magnetization 0.2524383 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.034163 electrons x Angstroem Tr[quadrupol] -14451.496282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 1.405800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40434E-01 rms(broyden)= 0.40432E-01 rms(prec ) = 0.44448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 23.5365 6.4894 2.5412 2.5412 2.0395 2.0395 1.7164 1.3446 1.3446 1.0995 1.0995 0.8651 0.8651 0.7975 0.7975 0.6429 0.5855 0.5855 0.5720 0.4611 0.4611 0.1148 0.3808 0.3265 0.3265 0.3515 0.3193 0.2964 0.2714 0.2568 0.2455 0.2440 0.2004 0.2042 0.1758 0.1715 0.1688 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.05805838 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404191.51148462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07430552 PAW double counting = 61025.92762356 -59404.12916650 entropy T*S EENTRO = -0.00153229 eigenvalues EBANDS = -2545.73012246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01655684 eV energy without entropy = -415.01502456 energy(sigma->0) = -415.01604608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11540 total energy-change (2. order) :-0.5873690E-01 (-0.5008385E-03) number of electron 674.0000010 magnetization 0.1701506 augmentation part 200.1673249 magnetization 0.1803997 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.060320 electrons x Angstroem Tr[quadrupol] -14450.853287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction 2.122216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33441E-01 rms(broyden)= 0.33440E-01 rms(prec ) = 0.37710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5050 23.5677 7.5843 2.5737 2.5737 2.0311 2.0311 1.9646 1.3432 1.3432 1.0718 1.0718 0.8693 0.8693 0.8503 0.8503 0.6618 0.6618 0.5882 0.5882 0.5045 0.4534 0.4534 0.1148 0.3264 0.3264 0.3594 0.3594 0.2956 0.2956 0.2042 0.2004 0.2704 0.2569 0.2456 0.2434 0.1758 0.1715 0.1688 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.77440236 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404178.18334402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.99258586 PAW double counting = 61031.72387605 -59409.94584923 entropy T*S EENTRO = -0.00127408 eigenvalues EBANDS = -2559.73145225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07529374 eV energy without entropy = -415.07401966 energy(sigma->0) = -415.07486905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.5201154E-01 (-0.3557927E-03) number of electron 674.0000010 magnetization 0.1513501 augmentation part 200.1700215 magnetization 0.1603402 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.077009 electrons x Angstroem Tr[quadrupol] -14450.313832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000173 eV added-field ion interaction 2.479599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27335E-01 rms(broyden)= 0.27334E-01 rms(prec ) = 0.29955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 23.5519 8.9695 2.6841 2.6841 2.0306 2.0306 2.1751 1.3421 1.3421 1.0834 1.0834 1.0622 0.8553 0.8553 0.7753 0.7753 0.7787 0.5875 0.5875 0.5354 0.4599 0.4599 0.1148 0.3829 0.3265 0.3265 0.3520 0.3114 0.3045 0.2042 0.2004 0.2791 0.2691 0.2570 0.2456 0.2427 0.1758 0.1715 0.1688 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.13171849 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404167.99985101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.92371045 PAW double counting = 61036.33584582 -59414.58866884 entropy T*S EENTRO = -0.00147481 eigenvalues EBANDS = -2570.22434696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12730528 eV energy without entropy = -415.12583047 energy(sigma->0) = -415.12681368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11694 total energy-change (2. order) :-0.7201510E-01 (-0.3266845E-03) number of electron 674.0000010 magnetization 0.1555117 augmentation part 200.1710457 magnetization 0.1495000 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.086950 electrons x Angstroem Tr[quadrupol] -14449.763374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000221 eV added-field ion interaction 2.540269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24803E-01 rms(broyden)= 0.24802E-01 rms(prec ) = 0.26995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5462 23.5272 10.1208 2.7791 2.7791 2.2291 2.0297 2.0297 1.3381 1.3381 1.4135 1.0698 1.0698 0.8457 0.8457 0.8699 0.7579 0.7579 0.5873 0.5873 0.5262 0.5262 0.4520 0.4520 0.1148 0.3584 0.3584 0.3265 0.3265 0.3158 0.2970 0.2042 0.2004 0.2727 0.2568 0.2568 0.2454 0.2430 0.1758 0.1715 0.1688 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.19234046 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404159.03420223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.84176768 PAW double counting = 61039.36186268 -59417.64593660 entropy T*S EENTRO = -0.00154228 eigenvalues EBANDS = -2579.20937167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19932038 eV energy without entropy = -415.19777810 energy(sigma->0) = -415.19880628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10869 total energy-change (2. order) :-0.4893458E-01 (-0.8909008E-04) number of electron 674.0000010 magnetization 0.1437904 augmentation part 200.1679666 magnetization 0.1260728 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.087016 electrons x Angstroem Tr[quadrupol] -14449.546909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction 2.282566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22486E-01 rms(broyden)= 0.22486E-01 rms(prec ) = 0.25620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 23.4901 10.7367 2.8539 2.8539 2.0292 2.0292 2.1200 1.8117 1.3362 1.3362 1.0691 1.0691 0.9745 0.8488 0.8488 0.7567 0.7567 0.5896 0.5896 0.5718 0.5718 0.4514 0.4514 0.1148 0.3264 0.3264 0.3653 0.3653 0.3556 0.2935 0.2935 0.2042 0.2004 0.2712 0.2575 0.2528 0.2454 0.2419 0.1758 0.1715 0.1688 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93463673 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404156.69907793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79895160 PAW double counting = 61038.78284553 -59417.06392445 entropy T*S EENTRO = -0.00161558 eigenvalues EBANDS = -2581.29583242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24825496 eV energy without entropy = -415.24663938 energy(sigma->0) = -415.24771643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10397 total energy-change (2. order) :-0.2476190E-01 (-0.2778315E-04) number of electron 674.0000010 magnetization 0.0900267 augmentation part 200.1627140 magnetization 0.0683870 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.080499 electrons x Angstroem Tr[quadrupol] -14449.536291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 2.111611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16024E-01 rms(broyden)= 0.16023E-01 rms(prec ) = 0.17739E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5532 23.4992 11.1296 2.9927 2.9927 2.0320 2.0320 2.1240 2.1240 1.3382 1.3382 1.1056 1.1056 1.1225 0.8569 0.8569 0.7703 0.7703 0.5889 0.5889 0.6181 0.6181 0.5030 0.4558 0.4558 0.1148 0.3265 0.3265 0.3662 0.3662 0.3246 0.2997 0.2928 0.2042 0.2004 0.2711 0.2569 0.2471 0.2430 0.2448 0.1758 0.1715 0.1688 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76371386 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404158.25858378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.78923598 PAW double counting = 61035.85262893 -59414.11167964 entropy T*S EENTRO = -0.00156857 eigenvalues EBANDS = -2579.60252520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27301685 eV energy without entropy = -415.27144829 energy(sigma->0) = -415.27249400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.1694970E-01 (-0.2405882E-04) number of electron 674.0000010 magnetization 0.0481813 augmentation part 200.1583968 magnetization 0.0350282 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.068680 electrons x Angstroem Tr[quadrupol] -14449.596122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction 1.801583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11030E-01 rms(broyden)= 0.11029E-01 rms(prec ) = 0.12092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 23.4982 11.3734 3.1374 3.1374 2.2180 2.2180 2.0348 2.0348 1.3399 1.3399 1.2279 1.1280 1.1280 0.8557 0.8557 0.7865 0.7865 0.6486 0.6486 0.5879 0.5879 0.5054 0.4575 0.4575 0.1148 0.4154 0.3620 0.3620 0.3265 0.3265 0.3122 0.3005 0.2882 0.2042 0.2004 0.2701 0.2570 0.2421 0.2471 0.2452 0.1758 0.1715 0.1688 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45373766 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404161.15553442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.78719514 PAW double counting = 61032.33063928 -59410.57447020 entropy T*S EENTRO = -0.00150498 eigenvalues EBANDS = -2576.42579059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28996655 eV energy without entropy = -415.28846157 energy(sigma->0) = -415.28946489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.9501189E-02 (-0.1736697E-04) number of electron 674.0000010 magnetization -0.0039938 augmentation part 200.1556687 magnetization -0.0082834 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.057490 electrons x Angstroem Tr[quadrupol] -14449.764935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction 3.909482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76093E-02 rms(broyden)= 0.76084E-02 rms(prec ) = 0.85646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5843 23.8111 10.6478 2.9739 2.7759 2.1767 2.1767 2.1045 1.2798 1.2798 1.4044 1.1420 0.9238 0.7875 0.7875 0.7777 0.7777 0.5950 0.5950 0.5501 0.5385 0.4455 0.3979 0.3687 0.1493 0.3350 0.3218 0.3008 0.3008 0.1670 0.1689 0.1737 0.1759 0.2001 0.2035 0.2785 0.2746 0.2606 0.2527 0.2442 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.56167810 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404163.63904781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.78812636 PAW double counting = 61030.08365917 -59408.32165202 entropy T*S EENTRO = -0.00148056 eigenvalues EBANDS = -2576.06651255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29946774 eV energy without entropy = -415.29798718 energy(sigma->0) = -415.29897422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11736 total energy-change (2. order) :-0.2888722E-02 (-0.3182798E-04) number of electron 674.0000010 magnetization 0.0060267 augmentation part 200.1498736 magnetization 0.0133289 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.037678 electrons x Angstroem Tr[quadrupol] -14449.859558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.887710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47750E-02 rms(broyden)= 0.47718E-02 rms(prec ) = 0.55333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5774 23.7513 11.1987 3.1346 2.7785 2.1844 2.1844 2.0996 1.2840 1.2840 1.3929 1.2229 1.0403 0.7994 0.7994 0.7822 0.7822 0.5989 0.5989 0.5484 0.4857 0.4666 0.4666 0.3963 0.3620 0.1495 0.3331 0.3212 0.1670 0.1689 0.1739 0.1761 0.2001 0.2035 0.2991 0.2855 0.2743 0.2743 0.2608 0.2530 0.2435 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.53996127 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404168.97950064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80668845 PAW double counting = 61025.75453184 -59403.96872498 entropy T*S EENTRO = -0.00137779 eigenvalues EBANDS = -2568.74969618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30235646 eV energy without entropy = -415.30097867 energy(sigma->0) = -415.30189720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8718 total energy-change (2. order) :-0.2184205E-02 (-0.4510415E-05) number of electron 674.0000010 magnetization -0.0027256 augmentation part 200.1488433 magnetization 0.0021817 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.033876 electrons x Angstroem Tr[quadrupol] -14449.920458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 2.707922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36032E-02 rms(broyden)= 0.36026E-02 rms(prec ) = 0.47227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 23.8021 11.4944 3.2159 2.7693 2.1815 2.1815 2.0917 1.2864 1.2864 1.3944 1.2058 1.2058 0.8011 0.8011 0.7846 0.7846 0.6293 0.6293 0.5734 0.5734 0.5462 0.4484 0.3982 0.1494 0.3643 0.3643 0.1670 0.1689 0.1738 0.1760 0.3254 0.2970 0.2970 0.3011 0.2001 0.2035 0.2742 0.2690 0.2608 0.2527 0.2438 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36018104 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404169.68262511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80720573 PAW double counting = 61026.30005094 -59404.51487138 entropy T*S EENTRO = -0.00139911 eigenvalues EBANDS = -2568.86884433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30454067 eV energy without entropy = -415.30314155 energy(sigma->0) = -415.30407429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7486 total energy-change (2. order) :-0.1164137E-02 (-0.2662747E-05) number of electron 674.0000010 magnetization -0.0246453 augmentation part 200.1481313 magnetization -0.0193373 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.030328 electrons x Angstroem Tr[quadrupol] -14449.962698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 2.786280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29259E-02 rms(broyden)= 0.29256E-02 rms(prec ) = 0.39489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5548 23.8648 11.6340 3.2874 2.7448 2.1835 2.1835 2.0857 1.2794 1.2794 1.4194 1.3061 1.3061 0.7904 0.7904 0.8017 0.8017 0.6892 0.6892 0.6010 0.6010 0.5463 0.4495 0.4495 0.3958 0.1482 0.3685 0.1670 0.1689 0.1737 0.1762 0.3343 0.2001 0.2035 0.3176 0.3012 0.3012 0.2832 0.2742 0.2429 0.2454 0.2607 0.2528 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.43854598 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404170.50703875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80820878 PAW double counting = 61026.25209133 -59404.46440561 entropy T*S EENTRO = -0.00141284 eigenvalues EBANDS = -2568.12745525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30570480 eV energy without entropy = -415.30429196 energy(sigma->0) = -415.30523385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7130 total energy-change (2. order) :-0.9502402E-03 (-0.1858311E-05) number of electron 674.0000010 magnetization -0.0357264 augmentation part 200.1478442 magnetization -0.0273299 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.026636 electrons x Angstroem Tr[quadrupol] -14450.003049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 2.526545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18498E-02 rms(broyden)= 0.18494E-02 rms(prec ) = 0.21567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 23.8988 11.8074 3.4057 2.7311 2.1813 2.1813 2.0835 1.8973 1.2826 1.2826 1.3386 1.3386 0.8117 0.8117 0.9261 0.7943 0.7943 0.6085 0.6085 0.5914 0.5870 0.5870 0.4487 0.3964 0.3964 0.1313 0.3627 0.3279 0.3184 0.1670 0.1728 0.1758 0.1688 0.2003 0.2036 0.2984 0.2877 0.2761 0.2724 0.2595 0.2528 0.2429 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.17881716 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404171.53136549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.80932563 PAW double counting = 61025.91116759 -59404.12093551 entropy T*S EENTRO = -0.00140282 eigenvalues EBANDS = -2566.84802318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30665504 eV energy without entropy = -415.30525222 energy(sigma->0) = -415.30618744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7245 total energy-change (2. order) :-0.6533313E-03 (-0.2013364E-05) number of electron 674.0000010 magnetization -0.0097895 augmentation part 200.1479162 magnetization -0.0004608 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.021280 electrons x Angstroem Tr[quadrupol] -14450.055089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 2.018533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18102E-02 rms(broyden)= 0.18097E-02 rms(prec ) = 0.19274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 19.5031 11.7420 3.1689 2.2382 2.2382 2.5682 2.1286 1.3471 1.3471 0.8998 0.8998 0.8476 0.8476 0.6817 0.6817 0.7180 0.6769 0.6769 0.5276 0.5276 0.1341 0.3897 0.3897 0.3780 0.3598 0.1668 0.1688 0.1729 0.1756 0.2006 0.3247 0.3214 0.2989 0.2757 0.2701 0.2547 0.2547 0.2425 0.2454 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.67081245 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404173.02471568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81160417 PAW double counting = 61025.65396541 -59403.86343911 entropy T*S EENTRO = -0.00139894 eigenvalues EBANDS = -2564.84989825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30730837 eV energy without entropy = -415.30590943 energy(sigma->0) = -415.30684206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6348 total energy-change (2. order) :-0.5637799E-04 (-0.6585001E-06) number of electron 674.0000010 magnetization -0.0168190 augmentation part 200.1478739 magnetization -0.0129199 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.019693 electrons x Angstroem Tr[quadrupol] -14450.065389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.809267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13014E-02 rms(broyden)= 0.13009E-02 rms(prec ) = 0.17248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 19.3556 11.7740 3.4417 2.2566 2.2566 2.5677 2.1483 1.3243 1.3243 1.1938 0.9157 0.9157 0.8641 0.8641 0.6752 0.6752 0.6322 0.6322 0.5828 0.5187 0.1338 0.4007 0.4007 0.3859 0.3623 0.1668 0.1688 0.1728 0.1757 0.2006 0.3246 0.3217 0.3063 0.2967 0.2759 0.2714 0.2560 0.2544 0.2408 0.2452 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.46154818 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404173.49102944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81299636 PAW double counting = 61025.75580736 -59403.96536809 entropy T*S EENTRO = -0.00140313 eigenvalues EBANDS = -2564.17567755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30736475 eV energy without entropy = -415.30596162 energy(sigma->0) = -415.30689704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6319 total energy-change (2. order) :-0.2875014E-03 (-0.4630008E-06) number of electron 674.0000010 magnetization -0.0067964 augmentation part 200.1479421 magnetization -0.0016917 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.017451 electrons x Angstroem Tr[quadrupol] -14450.087716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 1.551216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10991E-02 rms(broyden)= 0.10985E-02 rms(prec ) = 0.13495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 19.3402 11.7837 3.5893 2.6585 2.1989 2.1989 2.2159 1.5324 1.5324 1.1018 0.8666 0.8666 0.9261 0.9261 0.7063 0.7063 0.6671 0.6671 0.5853 0.5853 0.5123 0.1381 0.3962 0.3962 0.3588 0.1669 0.1686 0.1727 0.1759 0.2003 0.3404 0.2157 0.3240 0.3206 0.3003 0.2829 0.2750 0.2668 0.2516 0.2465 0.2465 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20349921 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404174.14840052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81374625 PAW double counting = 61025.56036463 -59403.77046662 entropy T*S EENTRO = -0.00140470 eigenvalues EBANDS = -2563.26075207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30765225 eV energy without entropy = -415.30624755 energy(sigma->0) = -415.30718402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5621 total energy-change (2. order) :-0.7363014E-04 (-0.2980381E-06) number of electron 674.0000010 magnetization -0.0034193 augmentation part 200.1479145 magnetization -0.0007452 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.016200 electrons x Angstroem Tr[quadrupol] -14450.100705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.343339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68926E-03 rms(broyden)= 0.68843E-03 rms(prec ) = 0.86628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 19.3589 11.7762 4.0407 2.7433 2.2735 2.2735 2.3138 1.8068 1.5231 1.1864 0.8385 0.8385 0.9151 0.9151 0.9068 0.9068 0.6523 0.6523 0.5870 0.5870 0.5613 0.4105 0.4105 0.1378 0.3822 0.3565 0.3411 0.1668 0.1686 0.1725 0.1759 0.1953 0.2031 0.3194 0.3237 0.3003 0.2762 0.2750 0.2672 0.2545 0.2462 0.2462 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.99562428 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404174.64585405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81479908 PAW double counting = 61025.56635799 -59403.77687156 entropy T*S EENTRO = -0.00140188 eigenvalues EBANDS = -2562.55614131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30772588 eV energy without entropy = -415.30632400 energy(sigma->0) = -415.30725859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5859 total energy-change (2. order) :-0.1881233E-03 (-0.4584584E-06) number of electron 674.0000010 magnetization -0.0005874 augmentation part 200.1479856 magnetization 0.0007730 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.014545 electrons x Angstroem Tr[quadrupol] -14450.121446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 1.162702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42684E-03 rms(broyden)= 0.42550E-03 rms(prec ) = 0.48688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4818 19.5282 11.8274 4.3639 2.7913 2.3018 2.3018 2.3654 2.0699 1.5635 1.1503 1.1503 0.8652 0.8652 0.9046 0.9046 0.8143 0.6635 0.6635 0.5899 0.5899 0.5737 0.5218 0.1379 0.4100 0.3955 0.1668 0.1686 0.1725 0.1759 0.1955 0.3593 0.3386 0.3528 0.3238 0.3238 0.3002 0.2025 0.2755 0.2755 0.2663 0.2537 0.2461 0.2461 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81498862 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404175.23564488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81560151 PAW double counting = 61025.57652329 -59403.78796812 entropy T*S EENTRO = -0.00140121 eigenvalues EBANDS = -2561.78577478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30791401 eV energy without entropy = -415.30651279 energy(sigma->0) = -415.30744694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4530 total energy-change (2. order) :-0.1267383E-03 (-0.2249334E-06) number of electron 674.0000010 magnetization 0.0020361 augmentation part 200.1479558 magnetization 0.0025458 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.013824 electrons x Angstroem Tr[quadrupol] -14450.129897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 1.063769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28153E-03 rms(broyden)= 0.27952E-03 rms(prec ) = 0.32507E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 12.7597 7.8944 3.0957 2.9850 1.8239 1.8239 2.1043 1.7695 1.7695 1.1666 1.0757 1.0757 0.8695 0.8695 0.8672 0.6518 0.6263 0.5846 0.4918 0.4275 0.4171 0.4171 0.1371 0.3761 0.3523 0.1667 0.1687 0.1724 0.1762 0.1998 0.3218 0.3218 0.2978 0.2937 0.2747 0.2708 0.2572 0.2413 0.2478 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71605636 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404175.51796618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81598521 PAW double counting = 61025.60566020 -59403.81755267 entropy T*S EENTRO = -0.00139934 eigenvalues EBANDS = -2561.40458590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30804075 eV energy without entropy = -415.30664141 energy(sigma->0) = -415.30757430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3983 total energy-change (2. order) :-0.6933128E-04 (-0.1276056E-06) number of electron 674.0000010 magnetization 0.0020272 augmentation part 200.1479272 magnetization 0.0018242 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.013505 electrons x Angstroem Tr[quadrupol] -14450.132679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.998974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22891E-03 rms(broyden)= 0.22645E-03 rms(prec ) = 0.25858E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 12.7564 8.0894 3.0914 3.0914 1.8666 1.8666 2.2155 2.0064 1.7160 1.1250 1.1250 1.0915 0.8664 0.8664 0.9252 0.6556 0.6556 0.6204 0.4846 0.4372 0.4372 0.4337 0.1372 0.4011 0.1667 0.1687 0.1724 0.1762 0.1997 0.3610 0.3462 0.3214 0.3214 0.2978 0.2403 0.2457 0.2475 0.2568 0.2756 0.2706 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65126155 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404175.66416952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81622280 PAW double counting = 61025.62353899 -59403.83561849 entropy T*S EENTRO = -0.00139919 eigenvalues EBANDS = -2561.19370779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30811008 eV energy without entropy = -415.30671089 energy(sigma->0) = -415.30764368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4142 total energy-change (2. order) :-0.7266905E-04 (-0.1092664E-06) number of electron 674.0000010 magnetization 0.0014106 augmentation part 200.1479341 magnetization 0.0012073 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.014951 electrons x Angstroem Tr[quadrupol] -14450.104408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.481407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13235E-02 rms(broyden)= 0.13230E-02 rms(prec ) = 0.19413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 12.7909 8.1823 3.3128 2.9791 1.8561 1.8561 2.3355 2.1741 1.7390 1.1666 1.1666 1.0876 0.8620 0.8620 0.9442 0.0167 0.6742 0.6742 0.6164 0.5448 0.5448 0.4381 0.4321 0.4012 0.3692 0.3492 0.3492 0.2003 0.1757 0.1714 0.1688 0.1667 0.3252 0.3107 0.2971 0.2406 0.2447 0.2477 0.2477 0.2761 0.2685 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13369257 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404175.72579913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81625814 PAW double counting = 61025.60920602 -59403.82126806 entropy T*S EENTRO = -0.00139155 eigenvalues EBANDS = -2560.61464231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30818275 eV energy without entropy = -415.30679120 energy(sigma->0) = -415.30771890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2726 total energy-change (2. order) :-0.1052780E-05 (-0.2005383E-07) number of electron 674.0000010 magnetization 0.0014106 augmentation part 200.1479341 magnetization 0.0012073 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.015648 electrons x Angstroem Tr[quadrupol] -14450.087770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.177036 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82932093 Ewald energy TEWEN = 354289.34512826 -Hartree energ DENC = -404175.70536472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.81618771 PAW double counting = 61025.61100492 -59403.82313631 entropy T*S EENTRO = -0.00138991 eigenvalues EBANDS = -2560.33056799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30818380 eV energy without entropy = -415.30679389 energy(sigma->0) = -415.30772050 -------------------------------------------------------------------------------------------------------- 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 -73.9095 2 -73.8981 3 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-3.0081 1.00000 206 -2.9841 1.00000 207 -2.9709 1.00000 208 -2.9597 1.00000 209 -2.9581 1.00000 210 -2.9430 1.00000 211 -2.9362 1.00000 212 -2.9322 1.00000 213 -2.9173 1.00000 214 -2.8814 1.00000 215 -2.6846 1.00000 216 -2.5624 1.00000 217 -2.5600 1.00000 218 -2.5535 1.00000 219 -2.5501 1.00000 220 -2.5490 1.00000 221 -2.5405 1.00000 222 -2.5361 1.00000 223 -2.5076 1.00000 224 -2.4914 1.00000 225 -2.4881 1.00000 226 -2.4853 1.00000 227 -2.4840 1.00000 228 -2.4818 1.00000 229 -2.4454 1.00000 230 -2.4301 1.00000 231 -2.4258 1.00000 232 -2.4202 1.00000 233 -2.3983 1.00000 234 -2.3673 1.00000 235 -2.3523 1.00000 236 -2.3099 1.00000 237 -2.2889 1.00000 238 -2.2826 1.00000 239 -2.2800 1.00000 240 -2.2721 1.00000 241 -2.2685 1.00000 242 -2.2650 1.00000 243 -2.1993 1.00000 244 -2.1920 1.00000 245 -2.1884 1.00000 246 -2.1830 1.00000 247 -2.1225 1.00000 248 -2.0524 1.00000 249 -1.9182 1.00000 250 -1.8977 1.00000 251 -1.8972 1.00000 252 -1.8902 1.00000 253 -1.8861 1.00000 254 -1.8770 1.00000 255 -1.8479 1.00000 256 -1.8300 1.00000 257 -1.8165 1.00000 258 -1.8109 1.00000 259 -1.8068 1.00000 260 -1.8049 1.00000 261 -1.8008 1.00000 262 -1.7936 1.00000 263 -1.7759 1.00000 264 -1.7749 1.00000 265 -1.7691 1.00000 266 -1.7690 1.00000 267 -1.7679 1.00000 268 -1.7499 1.00000 269 -1.6093 1.00000 270 -1.5983 1.00000 271 -1.5968 1.00000 272 -1.5890 1.00000 273 -1.5854 1.00000 274 -1.5814 1.00000 275 -1.5463 1.00000 276 -1.5337 1.00000 277 -1.5288 1.00000 278 -1.5261 1.00000 279 -1.5111 1.00000 280 -1.4865 1.00000 281 -1.4839 1.00000 282 -1.4757 1.00000 283 -1.4709 1.00000 284 -1.4653 1.00000 285 -1.4505 1.00000 286 -1.4414 1.00000 287 -1.4123 1.00000 288 -1.3256 1.00000 289 -1.3233 1.00000 290 -1.3169 1.00000 291 -1.3157 1.00000 292 -1.3126 1.00000 293 -1.3077 1.00000 294 -1.2872 1.00000 295 -1.2053 1.00000 296 -1.2033 1.00000 297 -1.1988 1.00000 298 -1.0285 1.00000 299 -1.0189 1.00000 300 -0.9867 1.00000 301 -0.8001 1.00000 302 -0.7982 1.00000 303 -0.7952 1.00000 304 -0.7934 1.00000 305 -0.7899 1.00000 306 -0.7878 1.00000 307 -0.7299 1.00000 308 -0.7273 1.00000 309 -0.6432 1.00000 310 -0.6099 1.00000 311 -0.5965 1.00000 312 -0.5956 1.00000 313 -0.5905 1.00000 314 -0.5699 1.00000 315 -0.5470 1.00000 316 -0.4829 1.00000 317 -0.4622 1.00000 318 -0.4338 1.00001 319 -0.3922 1.00063 320 -0.3911 1.00070 321 -0.3879 1.00094 322 -0.2861 0.87560 323 -0.2743 0.72229 324 -0.2305 0.07913 325 -0.2274 0.05305 326 -0.2244 0.03213 327 -0.2219 0.01718 328 -0.2197 0.00559 329 -0.2182 -0.00143 330 -0.2158 -0.01061 331 -0.2146 -0.01469 332 -0.2117 -0.02269 333 -0.2059 -0.03227 334 -0.2020 -0.03498 335 -0.1988 -0.03544 336 -0.1604 -0.00788 337 -0.1594 -0.00739 338 -0.1559 -0.00582 339 -0.0202 -0.00000 340 -0.0017 -0.00000 341 0.0115 -0.00000 342 0.0187 -0.00000 343 0.0204 -0.00000 344 0.0214 -0.00000 345 0.0233 -0.00000 346 0.0333 -0.00000 347 0.0363 -0.00000 348 0.0398 -0.00000 349 0.0447 -0.00000 350 0.0463 -0.00000 351 0.0482 -0.00000 352 0.0560 -0.00000 353 0.1285 -0.00000 354 0.3234 -0.00000 355 0.3238 -0.00000 356 0.3256 -0.00000 357 0.3558 -0.00000 358 0.3561 -0.00000 359 0.3568 -0.00000 360 0.4233 -0.00000 361 0.6822 -0.00000 362 0.6931 -0.00000 363 0.7217 -0.00000 364 1.2464 0.00000 365 1.8059 0.00000 366 1.8078 0.00000 367 1.8086 0.00000 368 1.8108 0.00000 369 1.8117 0.00000 370 1.8131 0.00000 371 2.0465 0.00000 372 2.0666 0.00000 373 2.1143 0.00000 374 2.1206 0.00000 375 2.1278 0.00000 376 2.1450 0.00000 377 2.1626 0.00000 378 2.1634 0.00000 379 2.2666 0.00000 380 2.3331 0.00000 381 2.3409 0.00000 382 2.3463 0.00000 383 2.3503 0.00000 384 2.3730 0.00000 385 2.4191 0.00000 386 2.4721 0.00000 387 2.4836 0.00000 388 2.4897 0.00000 389 2.8159 0.00000 390 2.8238 0.00000 391 2.8375 0.00000 392 3.3923 0.00000 393 3.4270 0.00000 394 3.4500 0.00000 395 3.4771 0.00000 396 3.4992 0.00000 397 3.5344 0.00000 398 3.9709 0.00000 399 4.2735 0.00000 400 4.3368 0.00000 401 4.4368 0.00000 402 4.4528 0.00000 403 4.5393 0.00000 404 4.7340 0.00000 405 4.8204 0.00000 406 5.0431 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!!! | | 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) -37.79513 E6 (eV) : -19.9950 E8 (eV) : -17.8001 % 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 389803.79153389142.24135************ -336.85946 -93.25761 55.22687 Hartree400030.69070399472.55622************ -251.87118 -109.53508 66.21039 E(xc) -2989.89170 -2990.17280 -3008.67930 -0.32779 -0.02965 -0.01684 Local ************************807809.61757 578.86009 205.82587 -123.42420 n-local 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-.980E+01 -.774E+01 -.352E-03 -.409E-04 -.197E-01 ----------------------------------------------------------------------------------------------- -.681E+02 -.589E+02 -.378E+01 0.000E+00 0.256E-12 0.136E-11 0.681E+02 0.589E+02 -.984E+00 -.133E-02 0.238E-02 0.478E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00385 6.36661 0.02614 -0.006379 -0.001780 0.019802 9.61859 8.76578 0.02126 0.000768 0.003908 0.010757 8.23372 6.36611 0.02934 0.004164 0.007960 0.017766 6.84738 8.76681 0.02609 -0.004221 -0.001460 0.030357 12.39077 3.96407 0.02895 -0.000806 0.006152 0.023962 11.00511 1.56457 0.02842 0.007474 -0.004755 0.046435 9.61919 3.96555 0.02567 -0.002128 0.005728 0.030038 2.68867 1.56586 0.02578 0.009127 0.002270 0.016698 15.16259 8.76655 0.03145 0.000817 -0.001151 0.033267 13.77511 6.36598 0.02764 -0.003906 0.004118 0.012301 12.38939 8.76591 0.02668 0.000667 0.004205 0.017866 5.46149 6.36559 0.02910 0.004629 0.004986 0.017027 8.23305 1.56391 0.02737 -0.002138 0.003980 0.032286 6.84739 3.96506 0.02999 0.004391 0.000040 0.021243 5.46092 1.56465 0.02897 -0.007778 -0.005143 0.015963 4.07502 3.96461 0.02804 0.000197 -0.000470 0.018709 12.38932 7.16288 2.32457 0.002949 0.002425 -0.035025 11.00469 4.76297 2.32493 -0.018533 -0.008612 -0.012741 9.61875 7.16513 2.32790 0.002584 -0.009013 -0.045338 13.77958 4.76260 2.32812 -0.023262 -0.002938 -0.065684 11.00314 9.56363 2.32514 0.014908 0.001145 -0.031901 4.07781 2.36604 2.33024 0.010519 -0.014783 -0.035189 8.23489 9.56581 2.31942 -0.002250 -0.009487 -0.021288 12.39791 2.36631 2.33251 -0.019460 -0.021273 -0.044492 8.23014 4.76546 2.32847 0.028078 -0.026839 -0.024995 6.84641 7.16140 2.32940 0.011814 0.003881 -0.053296 5.46016 4.76299 2.33004 0.013491 -0.013787 -0.089023 15.16315 7.15897 2.32818 -0.010761 0.021551 -0.064279 9.61988 2.36317 2.32572 -0.003959 -0.000292 -0.003807 13.77557 9.56434 2.32809 -0.003003 0.008855 -0.021583 6.84260 2.36461 2.32868 0.034764 -0.016232 -0.023363 16.54944 9.55813 2.33244 -0.002095 0.018259 -0.025453 5.46535 3.15984 4.59039 0.003446 -0.021719 -0.057133 4.07344 5.55886 4.57396 -0.005103 -0.007712 -0.069012 2.69501 3.15842 4.59374 -0.041362 -0.018745 -0.067791 12.38493 5.55493 4.57718 -0.015964 -0.002166 -0.045159 6.85216 0.76115 4.58694 -0.009676 0.001058 -0.011489 11.00399 7.95792 4.58093 0.006754 0.002021 -0.024221 4.07570 0.75572 4.57976 0.001691 0.002010 -0.015567 13.77639 7.96400 4.57726 -0.002666 0.011054 -0.038114 9.61739 5.55159 4.58927 0.010983 -0.009368 -0.040925 8.23773 3.15472 4.58502 0.032357 -0.023866 -0.003974 6.85231 5.55391 4.58492 0.015975 0.014250 -0.110251 11.00240 3.15758 4.58632 0.001418 -0.017884 -0.030000 8.23260 7.96085 4.57861 0.004203 0.013595 -0.042841 1.30080 0.75898 4.57948 0.011633 -0.003685 -0.012789 5.46229 7.95566 4.58980 -0.001723 0.041488 -0.061508 9.61619 0.76094 4.58785 0.012747 -0.001345 -0.011852 6.86107 3.93025 6.86738 -0.072993 0.052004 -0.162905 5.45958 1.54108 6.87299 -0.004177 -0.018207 0.072352 4.05987 3.94882 6.85871 -0.022365 -0.022877 -0.025742 8.23608 1.55246 6.91211 0.002691 -0.048911 -0.064960 5.46975 6.36385 6.83814 -0.020326 0.002910 -0.026707 15.15591 8.75969 6.87822 0.001426 0.005599 0.062123 13.75384 6.36402 6.84313 -0.004531 0.010163 0.019157 12.38717 8.75556 6.87286 -0.005001 0.015482 0.059495 2.68549 1.54188 6.87393 -0.002869 0.007177 0.051629 12.37915 3.94989 6.87528 -0.017988 0.007684 0.057774 11.00354 1.54944 6.87442 -0.005120 0.005714 0.075528 9.61958 3.94250 6.91060 0.101058 -0.004914 -0.133069 9.61808 8.74785 6.87475 0.016926 0.039909 0.047812 8.24787 6.36167 6.87740 0.060935 0.133940 -0.189651 6.85350 8.75617 6.87546 -0.006774 0.025681 0.066076 10.99909 6.34839 6.87658 0.000892 -0.002860 0.064040 8.28361 3.59615 9.43658 -0.832994 1.778865 1.639789 8.20075 5.52571 8.97557 -0.498056 -0.705008 -0.308408 5.55974 4.75092 9.46419 -0.393842 0.235403 -0.031145 4.77026 6.08900 9.41375 -0.157034 0.224350 0.173837 7.58023 4.79726 9.33866 1.411482 0.352399 -0.583894 4.71359 5.15761 9.14031 0.335143 -0.382882 0.347042 8.50099 3.43999 10.87544 0.525282 0.113994 0.161133 6.32997 4.56532 11.50822 2.474334 0.667745 0.542536 7.81591 4.76574 11.28680 -2.951478 -2.433795 -1.038236 ----------------------------------------------------------------------------------- total drift: -0.000275 -0.000200 0.015728 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.1033170626 eV energy without entropy= -453.1019271539 energy(sigma->0) = -453.10285376 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.790 3 0.375 0.214 7.202 7.790 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 0.213 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 0.213 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.202 7.791 17 0.366 0.273 7.197 7.835 18 0.365 0.273 7.197 7.835 19 0.365 0.272 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 7.835 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 0.365 0.273 7.196 7.834 31 0.365 0.272 7.198 7.835 32 0.365 0.272 7.196 7.833 33 0.366 0.276 7.195 7.836 34 0.367 0.276 7.200 7.843 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 0.273 7.199 7.837 42 0.365 0.273 7.198 7.836 43 0.366 0.275 7.200 7.841 44 0.365 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 7.800 54 0.375 0.215 7.205 7.795 55 0.376 0.215 7.211 7.802 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 0.217 7.200 7.793 60 0.376 0.216 7.211 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 0.749 0.361 0.168 1.278 66 1.119 0.611 0.317 2.046 67 1.142 0.632 0.342 2.116 68 1.179 0.638 0.356 2.173 69 0.154 0.621 0.000 0.776 70 0.148 0.639 0.000 0.786 71 0.153 0.623 0.000 0.776 72 0.155 0.618 0.000 0.773 73 0.527 0.669 0.084 1.281 -------------------------------------------------- tot 29.01 21.03 462.14 512.18 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): 5830.149 User time (sec): 4481.389 System time (sec): 1348.760 Elapsed time (sec): 5832.146 Maximum memory used (kb): 203724. Average memory used (kb): N/A Minor page faults: 560319 Major page faults: 6 Voluntary context switches: 3422