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 2024.09.27 06:12:24 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 24 2.77 28 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 38 2.77 31 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 39 2.77 24 2.77 21 2.77 20 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 42 2.77 31 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.158- 22 2.76 31 2.76 49 2.76 39 2.77 37 2.77 43 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 33 2.77 47 2.78 40 2.78 43 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 39 2.77 38 2.77 42 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 45 2.77 19 2.77 37 2.77 40 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77 38 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 41 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 47 2.77 38 2.77 43 2.78 41 2.79 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 53 2.76 32 2.77 43 2.77 48 2.77 45 2.77 40 2.77 46 2.77 34 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 40 2.77 32 2.77 42 2.77 44 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.71 33 2.76 52 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.77 50 2.78 55 2.78 33 2.79 53 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 54 2.76 49 2.77 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.662 0.236- 47 2.76 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.77 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 66 2.78 52 2.78 49 2.78 44 2.79 62 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.664 0.235- 66 2.12 61 2.75 64 2.76 63 2.76 41 2.77 45 2.77 43 2.79 53 2.79 60 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80 45 2.82 64 0.662 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.552 0.391 0.324- 69 1.30 71 1.49 66 1.81 66 0.453 0.564 0.300- 69 1.02 65 1.81 62 2.12 49 2.71 60 2.78 67 0.250 0.504 0.329- 70 1.01 68 1.59 68 0.103 0.643 0.328- 70 0.99 67 1.59 69 0.440 0.513 0.327- 66 1.02 65 1.30 70 0.150 0.544 0.318- 68 0.99 67 1.01 71 0.611 0.352 0.372- 65 1.49 72 0.324 0.490 0.394- 73 0.470 0.450 0.402- 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660795030 0.663075420 0.000687420 0.411027150 0.913065750 0.000520330 0.410996810 0.663144590 0.000699070 0.160800540 0.913128430 0.000895400 0.910780210 0.412941750 0.000730340 0.911154870 0.162739150 0.001040280 0.661069000 0.412929770 0.000794540 0.161060480 0.163019660 0.000740690 0.910828730 0.913050360 0.001036300 0.910558770 0.663202760 0.000570710 0.660791650 0.912978330 0.000752230 0.160794880 0.663126780 0.000560180 0.661054450 0.162700170 0.000910450 0.411179730 0.412800400 0.000693620 0.411053690 0.162826600 0.000908350 0.160975840 0.412834830 0.000616860 0.744400230 0.745887420 0.079778820 0.744779290 0.495558440 0.079777070 0.494521440 0.746190690 0.079653160 0.994440130 0.495806760 0.079434430 0.494643990 0.995768420 0.079956250 0.244886040 0.246038480 0.079933580 0.244662650 0.996334290 0.079661950 0.995113360 0.245581770 0.079924900 0.494716210 0.495758230 0.079552640 0.244331750 0.745901100 0.079577380 0.244615890 0.495612560 0.079397280 0.994534900 0.745680380 0.079706290 0.744983850 0.245341350 0.079886770 0.744396900 0.995773140 0.080070930 0.494626760 0.245730740 0.079934730 0.994867800 0.995302500 0.080311030 0.328482460 0.328489770 0.157545130 0.077826000 0.578372080 0.156724730 0.077995060 0.328384040 0.157484380 0.827968930 0.578161550 0.157294020 0.578090960 0.078755040 0.157898070 0.577996900 0.828775730 0.157702750 0.327886030 0.079124190 0.157755810 0.827742510 0.829341320 0.157525370 0.578803720 0.578455500 0.157113430 0.579340950 0.328154530 0.157260620 0.328187990 0.578836450 0.156700180 0.829132490 0.327520710 0.157570390 0.327149860 0.830524770 0.156976350 0.078006150 0.078774850 0.157898970 0.078224980 0.828452660 0.157893780 0.828468280 0.078401860 0.158004810 0.412418720 0.410350070 0.235357780 0.411645980 0.160675390 0.237065990 0.159879910 0.410803600 0.235661840 0.661920640 0.161139790 0.237067010 0.161313330 0.661797450 0.235509100 0.910984340 0.911833040 0.237230930 0.909496890 0.662445450 0.235515990 0.661198910 0.911851930 0.237071720 0.161219040 0.161073250 0.237067410 0.910953410 0.411441680 0.236783740 0.911572990 0.161278950 0.237298600 0.662945350 0.411238340 0.236372820 0.411345020 0.912354610 0.236892000 0.411906890 0.664159810 0.234711510 0.161445680 0.912312930 0.237025200 0.661501560 0.662019020 0.236826530 0.551559640 0.390776940 0.324493070 0.453328440 0.563713980 0.299712910 0.249674360 0.504049380 0.329112850 0.103270950 0.643271080 0.328230520 0.440449110 0.512949760 0.326828300 0.150255090 0.544472380 0.318122030 0.611413880 0.352358880 0.371772560 0.323711220 0.489896740 0.393669410 0.470006510 0.449698870 0.402318760 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 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 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) 0.66079503 0.66307542 0.00068742 0.41102715 0.91306575 0.00052033 0.41099681 0.66314459 0.00069907 0.16080054 0.91312843 0.00089540 0.91078021 0.41294175 0.00073034 0.91115487 0.16273915 0.00104028 0.66106900 0.41292977 0.00079454 0.16106048 0.16301966 0.00074069 0.91082873 0.91305036 0.00103630 0.91055877 0.66320276 0.00057071 0.66079165 0.91297833 0.00075223 0.16079488 0.66312678 0.00056018 0.66105445 0.16270017 0.00091045 0.41117973 0.41280040 0.00069362 0.41105369 0.16282660 0.00090835 0.16097584 0.41283483 0.00061686 0.74440023 0.74588742 0.07977882 0.74477929 0.49555844 0.07977707 0.49452144 0.74619069 0.07965316 0.99444013 0.49580676 0.07943443 0.49464399 0.99576842 0.07995625 0.24488604 0.24603848 0.07993358 0.24466265 0.99633429 0.07966195 0.99511336 0.24558177 0.07992490 0.49471621 0.49575823 0.07955264 0.24433175 0.74590110 0.07957738 0.24461589 0.49561256 0.07939728 0.99453490 0.74568038 0.07970629 0.74498385 0.24534135 0.07988677 0.74439690 0.99577314 0.08007093 0.49462676 0.24573074 0.07993473 0.99486780 0.99530250 0.08031103 0.32848246 0.32848977 0.15754513 0.07782600 0.57837208 0.15672473 0.07799506 0.32838404 0.15748438 0.82796893 0.57816155 0.15729402 0.57809096 0.07875504 0.15789807 0.57799690 0.82877573 0.15770275 0.32788603 0.07912419 0.15775581 0.82774251 0.82934132 0.15752537 0.57880372 0.57845550 0.15711343 0.57934095 0.32815453 0.15726062 0.32818799 0.57883645 0.15670018 0.82913249 0.32752071 0.15757039 0.32714986 0.83052477 0.15697635 0.07800615 0.07877485 0.15789897 0.07822498 0.82845266 0.15789378 0.82846828 0.07840186 0.15800481 0.41241872 0.41035007 0.23535778 0.41164598 0.16067539 0.23706599 0.15987991 0.41080360 0.23566184 0.66192064 0.16113979 0.23706701 0.16131333 0.66179745 0.23550910 0.91098434 0.91183304 0.23723093 0.90949689 0.66244545 0.23551599 0.66119891 0.91185193 0.23707172 0.16121904 0.16107325 0.23706741 0.91095341 0.41144168 0.23678374 0.91157299 0.16127895 0.23729860 0.66294535 0.41123834 0.23637282 0.41134502 0.91235461 0.23689200 0.41190689 0.66415981 0.23471151 0.16144568 0.91231293 0.23702520 0.66150156 0.66201902 0.23682653 0.55155964 0.39077694 0.32449307 0.45332844 0.56371398 0.29971291 0.24967436 0.50404938 0.32911285 0.10327095 0.64327108 0.32823052 0.44044911 0.51294976 0.32682830 0.15025509 0.54447238 0.31812203 0.61141388 0.35235888 0.37177256 0.32371122 0.48989674 0.39366941 0.47000651 0.44969887 0.40231876 position of ions in cartesian coordinates (Angst): 11.00189264 6.36654277 0.01997121 9.61855006 8.76683402 0.01511684 8.23278844 6.36720691 0.02030967 6.84466037 8.76743584 0.02601353 12.38684980 3.96487524 0.02121814 11.00401822 1.56254587 0.03022264 9.61826042 3.96476021 0.02308330 2.68935247 1.56523920 0.02151883 15.15971439 8.76668625 0.03010701 13.77170390 6.36776543 0.01658050 12.38717924 8.76599465 0.02185410 5.45872619 6.36703590 0.01627458 8.23096404 1.56217160 0.02645077 6.84704617 3.96351806 0.02015133 5.45993172 1.56338552 0.02638976 4.07325177 3.96384864 0.01792127 12.38787916 7.16166520 2.31776715 11.00439578 4.75812239 2.31771631 9.61917941 7.16457706 2.31411642 13.77373685 4.76050664 2.30776179 11.00405957 9.56090671 2.32292192 4.07892860 2.36234742 2.32226330 8.23567857 9.56633993 2.31437179 12.39409137 2.35796230 2.32201112 8.23307920 4.76004068 2.31119607 6.84374626 7.16179655 2.31191483 5.45943470 4.75864203 2.30668249 15.15994926 7.15967730 2.31565998 9.61959800 2.35565390 2.32090336 13.77307102 9.56095203 2.32625365 6.84607280 2.35939264 2.32229671 16.54740762 9.55643316 2.33322913 5.46281820 3.15400648 4.57706603 4.06902522 5.55326057 4.55323143 2.68510358 3.15299131 4.57530109 12.38461706 5.55123916 4.56977067 6.84581065 0.75616938 4.58731978 11.00246938 7.95752032 4.58164527 4.07386022 0.75971379 4.58318679 13.77450905 7.96295086 4.57649195 9.62377704 5.55406153 4.56452410 8.24220255 3.15078766 4.56880032 6.84733753 5.55771923 4.55251819 11.00810258 3.14470201 4.57779989 8.23104929 7.97431379 4.56054159 1.30153068 0.75635959 4.58734593 5.45975765 7.95441835 4.58719515 9.61976087 0.75277831 4.59042084 6.84719945 3.93999113 6.83771119 5.45457326 1.54273060 6.88733881 4.04984129 3.94434571 6.84654487 8.23191752 1.54718956 6.88736845 5.45710512 6.35427229 6.84210740 15.15469147 8.75499811 6.89213072 13.75573283 6.36049409 6.84230757 12.38545035 8.75517948 6.88750528 2.68032059 1.54655067 6.88738007 12.38045449 3.95047226 6.87913877 11.00055933 1.54852571 6.89409669 9.62968697 3.94851988 6.86720055 9.61813209 8.76000598 6.88228398 8.24850623 6.37695458 6.81893549 6.84729229 8.75960579 6.88615376 11.00386976 6.35639970 6.88038192 8.28133812 3.75205901 9.42730636 8.15092642 5.41252029 8.70738294 5.56228652 4.83964846 9.56152211 4.71089512 6.17639068 9.53588830 7.72672571 4.92510578 9.49515042 4.68411796 5.22777136 9.24221228 8.73196747 3.38318661 10.80088958 6.30467127 4.70376137 11.43704589 7.70379753 4.31780006 11.68833037 -------------------------------------------------------------------------------------------------------- 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 4615 (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) : 0.4215616E+04 (-0.2537384E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14394.085516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005114 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741787 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403706.30792647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.72903345 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00006681 eigenvalues EBANDS = 2481.76238967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.61557178 eV energy without entropy = 4215.61563859 energy(sigma->0) = 4215.61559405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4318330E+04 (-0.3915450E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14394.085516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005114 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741787 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403706.30792647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.72903345 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00054514 eigenvalues EBANDS = -1836.56835650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.71456244 eV energy without entropy = -102.71510758 energy(sigma->0) = -102.71474415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3230020E+03 (-0.3014422E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14394.085516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005114 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741787 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403706.30792647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.72903345 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01008126 eigenvalues EBANDS = -2159.57993960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.71660942 eV energy without entropy = -425.72669068 energy(sigma->0) = -425.71996984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) :-0.8617123E+01 (-0.8505683E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14394.085516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005114 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741787 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403706.30792647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.72903345 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01003130 eigenvalues EBANDS = -2168.19701293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.33373272 eV energy without entropy = -434.34376401 energy(sigma->0) = -434.33707648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2990002E+00 (-0.2982089E+00) number of electron 674.0000009 magnetization 69.8280689 augmentation part 188.0169376 magnetization 54.0713033 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14394.085516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96882E+01 rms(broyden)= 0.96878E+01 rms(prec ) = 0.97741E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741787 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403706.30792647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.72903345 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01029157 eigenvalues EBANDS = -2168.49627336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.63273287 eV energy without entropy = -434.64302444 energy(sigma->0) = -434.63616339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9669 total energy-change (2. order) : 0.3734274E+02 (-0.1093683E+02) number of electron 674.0000010 magnetization 68.0058933 augmentation part 200.6428344 magnetization 51.7633315 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 1.292946 electrons x Angstroem Tr[quadrupol] -14378.904072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048906 eV added-field ion interaction 14.743598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81675E+01 rms(broyden)= 0.81662E+01 rms(prec ) = 0.92067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 0.7072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.34699499 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -402798.52314424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.47052786 PAW double counting = 51796.64398168 -50088.85366813 entropy T*S EENTRO = 0.00727137 eigenvalues EBANDS = -2969.30475803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.28999414 eV energy without entropy = -397.29726551 energy(sigma->0) = -397.29241793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.4563747E+03 (-0.4257152E+02) number of electron 674.0000008 magnetization 66.7699027 augmentation part 181.3398683 magnetization 49.2701210 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -7.265062 electrons x Angstroem Tr[quadrupol] -14392.084130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.544123 eV added-field ion interaction -277.930188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15286E+02 rms(broyden)= 0.15286E+02 rms(prec ) = 0.21243E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4622 0.8195 0.1049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1074.17799230 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403638.58139434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.32406678 PAW double counting = 54302.73942411 -52614.27105359 entropy T*S EENTRO = -0.00324424 eigenvalues EBANDS = -2261.97331560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -853.66472420 eV energy without entropy = -853.66147996 energy(sigma->0) = -853.66364278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9937 total energy-change (2. order) : 0.3755107E+03 (-0.9377360E+01) number of electron 674.0000009 magnetization 63.1475424 augmentation part 194.0759832 magnetization 51.8167923 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.095766 electrons x Angstroem Tr[quadrupol] -14400.264602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction 2.806412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86752E+01 rms(broyden)= 0.86749E+01 rms(prec ) = 0.97785E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5529 1.2257 0.2929 0.1401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45844764 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403582.98990909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.23455177 PAW double counting = 55788.28673025 -54119.80339275 entropy T*S EENTRO = -0.00187986 eigenvalues EBANDS = -2202.26141697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.15406865 eV energy without entropy = -478.15218878 energy(sigma->0) = -478.15344202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.3019415E+02 (-0.7027942E+01) number of electron 674.0000009 magnetization 59.4891385 augmentation part 199.1485273 magnetization 47.3726557 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.654889 electrons x Angstroem Tr[quadrupol] -14376.348024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.080120 eV added-field ion interaction -68.246520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74465E+01 rms(broyden)= 0.74464E+01 rms(prec ) = 0.10361E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7307 1.9106 0.6120 0.2911 0.1093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.32566379 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -402852.32554267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.94718373 PAW double counting = 59326.51745859 -57696.29444819 entropy T*S EENTRO = -0.00997449 eigenvalues EBANDS = -2800.04306460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.95992348 eV energy without entropy = -447.94994899 energy(sigma->0) = -447.95659865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) : 0.7425717E+02 (-0.3807027E+01) number of electron 674.0000009 magnetization 58.1429053 augmentation part 199.6181301 magnetization 44.0202470 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -2.031739 electrons x Angstroem Tr[quadrupol] -14409.915041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.120764 eV added-field ion interaction -83.787574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32402E+01 rms(broyden)= 0.32397E+01 rms(prec ) = 0.39436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6862 1.9050 0.5719 0.5719 0.2714 0.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1269.74396543 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403622.65615621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.00153844 PAW double counting = 61536.29178459 -59912.82131621 entropy T*S EENTRO = -0.04498280 eigenvalues EBANDS = -1939.14038928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.70275569 eV energy without entropy = -373.65777289 energy(sigma->0) = -373.68776142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) : 0.6778224E+01 (-0.1775569E+01) number of electron 674.0000010 magnetization 56.7043515 augmentation part 200.2738764 magnetization 39.8115294 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.621418 electrons x Angstroem Tr[quadrupol] -14408.114537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.076912 eV added-field ion interaction -71.703937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26901E+01 rms(broyden)= 0.26898E+01 rms(prec ) = 0.28428E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6660 2.0094 0.6495 0.6495 0.1107 0.3363 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.87145512 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403534.40461523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.72220634 PAW double counting = 61471.33773844 -59848.11883197 entropy T*S EENTRO = -0.01530896 eigenvalues EBANDS = -2033.23997598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.92453189 eV energy without entropy = -366.90922293 energy(sigma->0) = -366.91942890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10299 total energy-change (2. order) :-0.1813677E+01 (-0.6501869E+00) number of electron 674.0000010 magnetization 55.4699193 augmentation part 201.4229844 magnetization 39.0894584 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.211465 electrons x Angstroem Tr[quadrupol] -14404.493946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001308 eV added-field ion interaction -7.458817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23668E+01 rms(broyden)= 0.23664E+01 rms(prec ) = 0.30162E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6480 2.1483 0.5834 0.5834 0.5320 0.1106 0.2891 0.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.19217828 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403388.40829321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57168563 PAW double counting = 61608.17618896 -59988.69023132 entropy T*S EENTRO = 0.01788561 eigenvalues EBANDS = -2239.52042358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.73820926 eV energy without entropy = -368.75609488 energy(sigma->0) = -368.74417113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10244 total energy-change (2. order) :-0.8185017E+00 (-0.3749179E+00) number of electron 674.0000010 magnetization 54.1888861 augmentation part 201.2203855 magnetization 38.3614289 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.248008 electrons x Angstroem Tr[quadrupol] -14400.036069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001799 eV added-field ion interaction 17.627304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15488E+01 rms(broyden)= 0.15487E+01 rms(prec ) = 0.17694E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6409 2.0887 0.6926 0.6926 0.4907 0.4907 0.1106 0.2806 0.2806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.27780799 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403312.38031156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.74504283 PAW double counting = 61844.61185207 -60228.23180730 entropy T*S EENTRO = -0.01085571 eigenvalues EBANDS = -2335.49123966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.55671098 eV energy without entropy = -369.54585527 energy(sigma->0) = -369.55309241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) :-0.2890775E+01 (-0.1600526E+00) number of electron 674.0000010 magnetization 52.8922032 augmentation part 200.8802050 magnetization 36.9252526 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.321638 electrons x Angstroem Tr[quadrupol] -14397.042509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003026 eV added-field ion interaction 15.183428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11701E+01 rms(broyden)= 0.11700E+01 rms(prec ) = 0.12429E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6500 2.0341 0.8327 0.8327 0.5095 0.5095 0.1106 0.4514 0.2849 0.2849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.83270537 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403275.83067182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.86754952 PAW double counting = 61571.97284717 -59952.64202543 entropy T*S EENTRO = -0.00321327 eigenvalues EBANDS = -2372.56747781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.44748590 eV energy without entropy = -372.44427263 energy(sigma->0) = -372.44641481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) :-0.4042523E+01 (-0.1328049E+00) number of electron 674.0000010 magnetization 49.2304974 augmentation part 200.7131865 magnetization 33.9130663 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.386009 electrons x Angstroem Tr[quadrupol] -14395.015469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004359 eV added-field ion interaction 11.311932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13159E+01 rms(broyden)= 0.13159E+01 rms(prec ) = 0.14048E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6851 1.8970 1.1421 1.1421 0.5766 0.5766 0.6207 0.1106 0.2846 0.2846 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.95987651 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403251.32163924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.06999843 PAW double counting = 61427.84978257 -59807.24491385 entropy T*S EENTRO = -0.01020964 eigenvalues EBANDS = -2395.71570356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.49000842 eV energy without entropy = -376.47979878 energy(sigma->0) = -376.48660521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) :-0.8228216E+01 (-0.2717803E+00) number of electron 674.0000010 magnetization 47.5236643 augmentation part 200.5115028 magnetization 32.1021599 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.526809 electrons x Angstroem Tr[quadrupol] -14391.008610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008119 eV added-field ion interaction 28.012450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11224E+01 rms(broyden)= 0.11223E+01 rms(prec ) = 0.13158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6856 1.7018 1.4538 1.0093 0.8662 0.6148 0.6148 0.1106 0.3999 0.2812 0.2812 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.65663470 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403188.29338947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.10713938 PAW double counting = 61278.41095991 -59657.17034991 entropy T*S EENTRO = -0.01432599 eigenvalues EBANDS = -2478.33769346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.71822447 eV energy without entropy = -384.70389848 energy(sigma->0) = -384.71344914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10507 total energy-change (2. order) :-0.2227490E+01 (-0.9577056E-01) number of electron 674.0000010 magnetization 46.3642038 augmentation part 200.3576268 magnetization 31.5250896 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.424862 electrons x Angstroem Tr[quadrupol] -14391.604590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005281 eV added-field ion interaction 27.662072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10717E+01 rms(broyden)= 0.10717E+01 rms(prec ) = 0.12988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6783 1.7015 1.7015 0.9004 0.9004 0.6541 0.6541 0.1106 0.3698 0.3698 0.2855 0.2855 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.30909468 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403209.12818512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13705217 PAW double counting = 61237.90860342 -59616.13210876 entropy T*S EENTRO = -0.01452982 eigenvalues EBANDS = -2458.94844107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.94571414 eV energy without entropy = -386.93118432 energy(sigma->0) = -386.94087087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10391 total energy-change (2. order) :-0.1797054E+01 (-0.4881490E-01) number of electron 674.0000010 magnetization 44.2976062 augmentation part 200.2301767 magnetization 29.9306967 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.368699 electrons x Angstroem Tr[quadrupol] -14392.700197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003977 eV added-field ion interaction 24.005354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85651E+00 rms(broyden)= 0.85650E+00 rms(prec ) = 0.10155E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7040 1.8931 1.8931 0.9324 0.9324 0.6809 0.6809 0.5082 0.5082 0.1106 0.2833 0.2833 0.2380 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.65368042 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403237.66246189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.76738049 PAW double counting = 61194.63519019 -59572.30384872 entropy T*S EENTRO = -0.01343745 eigenvalues EBANDS = -2427.74207193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.74276852 eV energy without entropy = -388.72933107 energy(sigma->0) = -388.73828937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11142 total energy-change (2. order) :-0.3206023E+01 (-0.6436795E-01) number of electron 674.0000010 magnetization 42.6460261 augmentation part 200.1817057 magnetization 29.0686731 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.360971 electrons x Angstroem Tr[quadrupol] -14393.829568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003812 eV added-field ion interaction 23.502226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68238E+00 rms(broyden)= 0.68237E+00 rms(prec ) = 0.75690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7013 2.0147 2.0147 0.9436 0.9436 0.6361 0.6361 0.5844 0.5844 0.1106 0.3587 0.2839 0.2839 0.2193 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.15071774 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403262.55830645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.26140901 PAW double counting = 61126.70349090 -59504.06134644 entropy T*S EENTRO = -0.01349048 eigenvalues EBANDS = -2403.35406595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.94879131 eV energy without entropy = -391.93530083 energy(sigma->0) = -391.94429449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10843 total energy-change (2. order) :-0.2076129E+01 (-0.3253048E-01) number of electron 674.0000010 magnetization 38.8352177 augmentation part 200.1944283 magnetization 25.7586817 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.369405 electrons x Angstroem Tr[quadrupol] -14394.138872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003992 eV added-field ion interaction 24.051317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59512E+00 rms(broyden)= 0.59511E+00 rms(prec ) = 0.64135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7625 2.3349 2.3349 1.1225 1.1225 0.6185 0.6185 0.7086 0.7086 0.4970 0.1106 0.2823 0.2823 0.2845 0.2055 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.69962835 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403267.15454320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.65637840 PAW double counting = 61075.46204011 -59452.77012935 entropy T*S EENTRO = -0.01666859 eigenvalues EBANDS = -2399.82442662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.02492053 eV energy without entropy = -394.00825194 energy(sigma->0) = -394.01936433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12317 total energy-change (2. order) :-0.4043238E+01 (-0.1118944E+00) number of electron 674.0000010 magnetization 34.4589120 augmentation part 200.2229316 magnetization 22.7554782 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.326353 electrons x Angstroem Tr[quadrupol] -14394.680071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003116 eV added-field ion interaction 19.300870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55686E+00 rms(broyden)= 0.55685E+00 rms(prec ) = 0.57869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8133 2.9336 2.4656 1.3152 1.3152 0.6363 0.6363 0.7117 0.7117 0.4726 0.4726 0.1106 0.2821 0.2821 0.2590 0.2047 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.95005805 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403279.57851118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.69118088 PAW double counting = 60966.76910439 -59343.72234155 entropy T*S EENTRO = -0.01356280 eigenvalues EBANDS = -2384.08688653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.06815838 eV energy without entropy = -398.05459558 energy(sigma->0) = -398.06363745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12528 total energy-change (2. order) :-0.4201341E+01 (-0.1267769E+00) number of electron 674.0000010 magnetization 30.6608877 augmentation part 200.1485175 magnetization 20.3061243 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.235692 electrons x Angstroem Tr[quadrupol] -14395.409468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001625 eV added-field ion interaction 13.235880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52443E+00 rms(broyden)= 0.52442E+00 rms(prec ) = 0.54695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8556 3.9342 2.2425 1.4473 1.4473 0.7539 0.7539 0.6391 0.6391 0.5127 0.5127 0.1106 0.3153 0.2863 0.2863 0.2566 0.2035 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.88655813 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403295.54379485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.58872300 PAW double counting = 60879.18900848 -59255.66143865 entropy T*S EENTRO = -0.01142088 eigenvalues EBANDS = -2363.63993451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.26949892 eV energy without entropy = -402.25807804 energy(sigma->0) = -402.26569196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12183 total energy-change (2. order) :-0.3427878E+01 (-0.9268842E-01) number of electron 674.0000010 magnetization 26.9910268 augmentation part 200.0052102 magnetization 17.9747131 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.119057 electrons x Angstroem Tr[quadrupol] -14396.679007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction 5.975483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49545E+00 rms(broyden)= 0.49544E+00 rms(prec ) = 0.51921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8783 4.5868 2.2012 1.5322 1.5322 0.8088 0.8088 0.6231 0.6231 0.5284 0.5284 0.4257 0.1106 0.2825 0.2825 0.2889 0.2405 0.2048 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.62737177 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403319.66331765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.99770803 PAW double counting = 60840.76868604 -59216.87085648 entropy T*S EENTRO = -0.01468684 eigenvalues EBANDS = -2333.46508220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.69737697 eV energy without entropy = -405.68269013 energy(sigma->0) = -405.69248136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12267 total energy-change (2. order) :-0.2707419E+01 (-0.7799391E-01) number of electron 674.0000010 magnetization 22.7306028 augmentation part 199.9025131 magnetization 15.2957506 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.025786 electrons x Angstroem Tr[quadrupol] -14398.153739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.217287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50486E+00 rms(broyden)= 0.50485E+00 rms(prec ) = 0.53021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 5.0858 2.2269 1.6272 1.6272 0.8764 0.8764 0.6238 0.6238 0.5839 0.5839 0.4640 0.1106 0.3193 0.2814 0.2814 0.2528 0.2053 0.2015 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43499694 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403341.61793608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87085164 PAW double counting = 60811.39637160 -59187.33605296 entropy T*S EENTRO = -0.02315395 eigenvalues EBANDS = -2305.05267397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.40479642 eV energy without entropy = -408.38164247 energy(sigma->0) = -408.39707843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12385 total energy-change (2. order) :-0.1870325E+01 (-0.7909249E-01) number of electron 674.0000010 magnetization 21.8150565 augmentation part 199.8653729 magnetization 16.3436536 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.218816 electrons x Angstroem Tr[quadrupol] -14399.961469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001401 eV added-field ion interaction -9.023831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51608E+00 rms(broyden)= 0.51606E+00 rms(prec ) = 0.54127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8541 5.0410 2.2022 1.6069 1.6069 0.8726 0.8726 0.6240 0.6240 0.5870 0.5870 0.4712 0.1106 0.3191 0.2819 0.2819 0.2541 0.2046 0.2023 0.1800 0.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.62707197 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403361.67378668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40259007 PAW double counting = 60777.74642152 -59153.66263708 entropy T*S EENTRO = -0.02873856 eigenvalues EBANDS = -2277.60884291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27512131 eV energy without entropy = -410.24638274 energy(sigma->0) = -410.26554179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10463 total energy-change (2. order) :-0.2758224E+00 (-0.4627190E-02) number of electron 674.0000010 magnetization 24.0327524 augmentation part 199.8631420 magnetization 19.0467467 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.232583 electrons x Angstroem Tr[quadrupol] -14399.979864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001583 eV added-field ion interaction -17.224946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50935E+00 rms(broyden)= 0.50935E+00 rms(prec ) = 0.52716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9000 5.2278 2.1363 1.6161 1.6161 1.3069 0.9273 0.9273 0.6273 0.6273 0.6404 0.6404 0.4832 0.1106 0.3458 0.2819 0.2819 0.2687 0.2513 0.2033 0.2033 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.42577512 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403365.91856875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17343925 PAW double counting = 60765.68622962 -59141.55499860 entropy T*S EENTRO = -0.02791749 eigenvalues EBANDS = -2265.25770323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55094371 eV energy without entropy = -410.52302622 energy(sigma->0) = -410.54163788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10769 total energy-change (2. order) : 0.4198377E+00 (-0.8823958E-02) number of electron 674.0000010 magnetization 26.8070953 augmentation part 199.9339503 magnetization 20.4201084 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.167492 electrons x Angstroem Tr[quadrupol] -14399.317957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000821 eV added-field ion interaction -8.906199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46721E+00 rms(broyden)= 0.46720E+00 rms(prec ) = 0.48460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 5.8158 3.0744 2.0729 1.6341 1.6341 0.9844 0.9844 0.6298 0.6298 0.6623 0.6623 0.4811 0.4811 0.1106 0.3338 0.2827 0.2827 0.2756 0.2505 0.2033 0.2033 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.74528385 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403353.45612446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57088816 PAW double counting = 60808.60999678 -59184.75944553 entropy T*S EENTRO = -0.02873329 eigenvalues EBANDS = -2285.73577185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.13110598 eV energy without entropy = -410.10237269 energy(sigma->0) = -410.12152822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11446 total energy-change (2. order) : 0.9071920E-01 (-0.1366539E-01) number of electron 674.0000010 magnetization 30.6911866 augmentation part 199.9521662 magnetization 22.5831134 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.138647 electrons x Angstroem Tr[quadrupol] -14398.818773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000562 eV added-field ion interaction -6.131372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43722E+00 rms(broyden)= 0.43721E+00 rms(prec ) = 0.44625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0623 5.9862 4.9922 1.9899 1.6784 1.6784 1.0251 1.0251 0.6318 0.6318 0.6655 0.6655 0.5283 0.5283 0.1106 0.3584 0.2825 0.2825 0.2942 0.2569 0.2392 0.2031 0.2031 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.52036919 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403350.86135891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86554693 PAW double counting = 60850.61141881 -59226.88585230 entropy T*S EENTRO = -0.01139901 eigenvalues EBANDS = -2291.20191185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04038678 eV energy without entropy = -410.02898776 energy(sigma->0) = -410.03658711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11488 total energy-change (2. order) : 0.2798289E+00 (-0.1408975E-01) number of electron 674.0000010 magnetization 31.5135345 augmentation part 199.9014156 magnetization 21.9590452 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.093281 electrons x Angstroem Tr[quadrupol] -14398.107346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000255 eV added-field ion interaction -3.568529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53837E+00 rms(broyden)= 0.53835E+00 rms(prec ) = 0.54612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0205 5.9700 5.0530 1.9895 1.6793 1.6793 1.0258 1.0258 0.6319 0.6319 0.6653 0.6653 0.5278 0.5278 0.1106 0.3588 0.2825 0.2825 0.2944 0.2569 0.2392 0.2031 0.2031 0.1770 0.0102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.08352049 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403346.30669972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.44984985 PAW double counting = 60905.97277412 -59282.40314692 entropy T*S EENTRO = -0.01171693 eigenvalues EBANDS = -2298.46793919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76055793 eV energy without entropy = -409.74884100 energy(sigma->0) = -409.75665228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10105 total energy-change (2. order) : 0.1612814E+00 (-0.1407856E-02) number of electron 674.0000010 magnetization 25.0471573 augmentation part 199.9242082 magnetization 15.3383650 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.071902 electrons x Angstroem Tr[quadrupol] -14397.863574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction -2.750664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55954E+00 rms(broyden)= 0.55954E+00 rms(prec ) = 0.56514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9804 7.2670 2.3557 1.9595 1.7389 1.7389 1.0188 1.0168 1.0168 0.6307 0.6307 0.6947 0.6947 0.5954 0.5105 0.1106 0.3728 0.3014 0.2837 0.2837 0.2650 0.2462 0.1768 0.2030 0.2030 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90148793 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403343.37270867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64874516 PAW double counting = 60914.15139391 -59290.59457850 entropy T*S EENTRO = -0.01108443 eigenvalues EBANDS = -2302.24533230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59927653 eV energy without entropy = -409.58819210 energy(sigma->0) = -409.59558172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14538 total energy-change (2. order) :-0.1200602E+01 (-0.4102951E-01) number of electron 674.0000010 magnetization 19.3599296 augmentation part 199.9525165 magnetization 11.7378330 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.198596 electrons x Angstroem Tr[quadrupol] -14399.271644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001154 eV added-field ion interaction -14.707836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46832E+00 rms(broyden)= 0.46831E+00 rms(prec ) = 0.47516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 10.8799 2.0033 2.0033 2.0328 1.8281 1.8281 1.0411 1.0411 0.7717 0.7717 0.6285 0.6285 0.5744 0.5744 0.4841 0.1106 0.3609 0.2833 0.2833 0.3004 0.2594 0.2483 0.2033 0.2033 0.1768 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.94331375 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403355.58015896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31505983 PAW double counting = 60865.23136131 -59241.68857860 entropy T*S EENTRO = -0.01407781 eigenvalues EBANDS = -2277.92959795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.79987806 eV energy without entropy = -410.78580025 energy(sigma->0) = -410.79518545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14747 total energy-change (2. order) :-0.8821724E+00 (-0.3444046E-01) number of electron 674.0000010 magnetization 13.3347844 augmentation part 199.9164833 magnetization 8.3846838 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.389467 electrons x Angstroem Tr[quadrupol] -14401.729527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004438 eV added-field ion interaction -16.061366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55894E+00 rms(broyden)= 0.55892E+00 rms(prec ) = 0.57540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 13.4684 2.0605 2.0605 2.0566 1.8821 1.8821 1.0445 1.0445 0.7876 0.7876 0.6273 0.6273 0.5745 0.5745 0.4666 0.1106 0.3459 0.3459 0.3047 0.2841 0.2841 0.2607 0.2452 0.2032 0.2032 0.1769 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.58649986 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403368.26094837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36574723 PAW double counting = 60840.14824114 -59216.67344942 entropy T*S EENTRO = -0.02924704 eigenvalues EBANDS = -2263.74169420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.68205045 eV energy without entropy = -411.65280341 energy(sigma->0) = -411.67230144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14111 total energy-change (2. order) :-0.1000015E+01 (-0.2486782E-01) number of electron 674.0000010 magnetization 8.8806581 augmentation part 199.9027239 magnetization 6.5903681 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.529066 electrons x Angstroem Tr[quadrupol] -14403.952504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008189 eV added-field ion interaction -13.925670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57066E+00 rms(broyden)= 0.57065E+00 rms(prec ) = 0.58042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 15.1731 2.0688 2.0688 2.0475 1.8930 1.8930 1.0445 1.0445 0.7794 0.7794 0.6251 0.6251 0.5549 0.5549 0.4479 0.4479 0.4024 0.1106 0.3087 0.2839 0.2839 0.2635 0.2449 0.2232 0.2033 0.2033 0.1768 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.71844514 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403377.21700073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25723014 PAW double counting = 60807.38736818 -59183.98964138 entropy T*S EENTRO = -0.00354045 eigenvalues EBANDS = -2256.75772719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.68206593 eV energy without entropy = -412.67852549 energy(sigma->0) = -412.68088578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12323 total energy-change (2. order) :-0.6251944E+00 (-0.8397802E-02) number of electron 674.0000010 magnetization 6.7213834 augmentation part 199.9356744 magnetization 5.4862114 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.530801 electrons x Angstroem Tr[quadrupol] -14404.375343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008243 eV added-field ion interaction -29.808459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43984E+00 rms(broyden)= 0.43983E+00 rms(prec ) = 0.44632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 15.6098 2.0728 2.0728 2.0323 1.8915 1.8915 1.0457 1.0457 0.7741 0.7741 0.6238 0.6238 0.5486 0.5486 0.4450 0.4141 0.4141 0.1106 0.3141 0.2839 0.2839 0.2656 0.2438 0.2035 0.2035 0.2116 0.1771 0.1784 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.83560242 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403377.75102358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54189356 PAW double counting = 60782.80589946 -59159.51981023 entropy T*S EENTRO = 0.01716616 eigenvalues EBANDS = -2240.15978850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30726035 eV energy without entropy = -413.32442651 energy(sigma->0) = -413.31298240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10629 total energy-change (2. order) :-0.9892115E-01 (-0.2076102E-02) number of electron 674.0000010 magnetization 6.5624793 augmentation part 199.9631401 magnetization 5.5224523 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.522092 electrons x Angstroem Tr[quadrupol] -14404.351711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007974 eV added-field ion interaction -37.107979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34690E+00 rms(broyden)= 0.34690E+00 rms(prec ) = 0.36156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 15.5727 2.1069 2.1069 2.0110 1.9027 1.9027 1.0492 1.0492 0.7694 0.7694 0.6254 0.6254 0.5736 0.5736 0.4077 0.4077 0.4785 0.1106 0.3452 0.3452 0.3093 0.2840 0.2840 0.2617 0.2458 0.2031 0.2031 0.1970 0.1767 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.53635046 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403375.46023893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37922058 PAW double counting = 60776.52627061 -59153.38060585 entropy T*S EENTRO = 0.01681703 eigenvalues EBANDS = -2234.94679577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40618150 eV energy without entropy = -413.42299853 energy(sigma->0) = -413.41178717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) : 0.4283637E-01 (-0.4415191E-03) number of electron 674.0000010 magnetization 6.0574438 augmentation part 199.9744151 magnetization 5.0458231 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.519807 electrons x Angstroem Tr[quadrupol] -14404.127005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007905 eV added-field ion interaction -40.047416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32804E+00 rms(broyden)= 0.32804E+00 rms(prec ) = 0.34163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 16.7541 2.3666 2.3666 1.9864 1.9864 1.8843 1.0843 1.0843 0.8520 0.8520 0.7678 0.7678 0.6287 0.6287 0.6148 0.6148 0.4874 0.4874 0.1106 0.3650 0.3063 0.2832 0.2832 0.2742 0.2556 0.2454 0.2032 0.2032 0.1908 0.1768 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.59698241 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403373.32791993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38678948 PAW double counting = 60782.16921574 -59159.12671326 entropy T*S EENTRO = 0.01604362 eigenvalues EBANDS = -2234.00054355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.36334513 eV energy without entropy = -413.37938875 energy(sigma->0) = -413.36869300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12882 total energy-change (2. order) :-0.1565559E+00 (-0.3223310E-02) number of electron 674.0000010 magnetization 3.6033469 augmentation part 200.0046931 magnetization 2.6801231 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.552799 electrons x Angstroem Tr[quadrupol] -14403.646148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008940 eV added-field ion interaction -44.238581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25987E+00 rms(broyden)= 0.25987E+00 rms(prec ) = 0.26584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 19.7291 2.1473 2.1473 2.0251 2.0251 1.6899 1.2538 1.2538 0.9495 0.9495 0.7908 0.7908 0.6279 0.6279 0.6641 0.6641 0.5313 0.5053 0.1106 0.3958 0.3470 0.3031 0.2834 0.2834 0.2659 0.2536 0.2429 0.2032 0.2032 0.1910 0.1769 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.40478300 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403358.73264290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04108484 PAW double counting = 60810.61302881 -59188.01696495 entropy T*S EENTRO = 0.01365211 eigenvalues EBANDS = -2243.76564229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51990101 eV energy without entropy = -413.53355312 energy(sigma->0) = -413.52445171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12864 total energy-change (2. order) :-0.2322290E+00 (-0.2931528E-02) number of electron 674.0000010 magnetization 2.4460063 augmentation part 200.0505161 magnetization 1.8969641 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.585796 electrons x Angstroem Tr[quadrupol] -14403.824304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010039 eV added-field ion interaction -45.131348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16874E+00 rms(broyden)= 0.16873E+00 rms(prec ) = 0.18056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3748 21.4875 2.2665 2.2665 1.7910 1.7910 1.6622 1.6622 1.4059 0.9465 0.9465 0.8091 0.8091 0.6300 0.6300 0.6696 0.6696 0.6158 0.4799 0.4799 0.1106 0.3619 0.3197 0.2830 0.2830 0.2968 0.2598 0.2495 0.2434 0.2032 0.2032 0.1909 0.1769 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.51091660 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403342.28920302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59731951 PAW double counting = 60817.32749549 -59195.05589223 entropy T*S EENTRO = 0.00383831 eigenvalues EBANDS = -2258.76940501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.75212999 eV energy without entropy = -413.75596830 energy(sigma->0) = -413.75340943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11199 total energy-change (2. order) : 0.3641707E-02 (-0.1019485E-02) number of electron 674.0000010 magnetization 2.1659257 augmentation part 200.0660871 magnetization 1.8651654 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.580214 electrons x Angstroem Tr[quadrupol] -14403.844943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009849 eV added-field ion interaction -42.970192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16088E+00 rms(broyden)= 0.16088E+00 rms(prec ) = 0.18679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 21.8774 2.4725 2.4725 1.8344 1.8344 1.6352 1.6352 1.3107 0.9837 0.9837 0.8014 0.8014 0.6314 0.6314 0.6633 0.6633 0.6366 0.4980 0.4980 0.1106 0.3761 0.3475 0.2836 0.2836 0.2992 0.2855 0.2620 0.2446 0.2415 0.2032 0.2032 0.1912 0.1769 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.67226249 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403331.36206438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49164791 PAW double counting = 60818.43774174 -59196.28840347 entropy T*S EENTRO = 0.00137188 eigenvalues EBANDS = -2271.62384482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74848828 eV energy without entropy = -413.74986016 energy(sigma->0) = -413.74894558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10511 total energy-change (2. order) : 0.4621199E-03 (-0.5275143E-03) number of electron 674.0000010 magnetization 2.0364865 augmentation part 200.0734602 magnetization 1.7988459 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.557651 electrons x Angstroem Tr[quadrupol] -14403.549967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009098 eV added-field ion interaction -39.635350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13852E+00 rms(broyden)= 0.13851E+00 rms(prec ) = 0.16497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 22.2011 2.6227 2.6227 1.8497 1.8497 1.6433 1.6433 1.2784 1.0277 1.0277 0.7984 0.7984 0.6870 0.6870 0.6319 0.6319 0.6082 0.5531 0.5531 0.4355 0.1106 0.3617 0.3419 0.3018 0.2834 0.2834 0.2627 0.2492 0.2448 0.2032 0.2032 0.2141 0.1909 0.1769 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.00785636 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403319.09318110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39794177 PAW double counting = 60823.86347255 -59201.82339461 entropy T*S EENTRO = 0.00033104 eigenvalues EBANDS = -2287.02385254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74802616 eV energy without entropy = -413.74835720 energy(sigma->0) = -413.74813651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) :-0.1009135E+00 (-0.4532608E-03) number of electron 674.0000010 magnetization 1.7056986 augmentation part 200.0790945 magnetization 1.4895300 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.533222 electrons x Angstroem Tr[quadrupol] -14403.169679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008318 eV added-field ion interaction -36.308148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11028E+00 rms(broyden)= 0.11028E+00 rms(prec ) = 0.12922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3686 22.6785 2.7680 2.7680 1.8400 1.8400 1.6825 1.6825 1.2735 1.1063 1.1063 0.7993 0.7993 0.7722 0.7722 0.6289 0.6289 0.6148 0.6148 0.5344 0.4763 0.4048 0.1106 0.3580 0.3033 0.2833 0.2833 0.2786 0.2561 0.2479 0.2429 0.2032 0.2032 0.1910 0.1768 0.1674 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.33583795 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403306.25108339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21343269 PAW double counting = 60827.93533527 -59205.97726160 entropy T*S EENTRO = -0.00003620 eigenvalues EBANDS = -2303.02796473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.84893963 eV energy without entropy = -413.84890344 energy(sigma->0) = -413.84892757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11539 total energy-change (2. order) :-0.1570084E+00 (-0.7234661E-03) number of electron 674.0000010 magnetization 1.5893898 augmentation part 200.0878987 magnetization 1.4318331 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.489534 electrons x Angstroem Tr[quadrupol] -14402.348434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007011 eV added-field ion interaction -33.333321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74900E-01 rms(broyden)= 0.74898E-01 rms(prec ) = 0.85298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 22.8191 2.8017 2.8017 1.6871 1.6871 1.7931 1.7931 1.3778 1.1605 1.1605 0.8001 0.8001 0.8018 0.8018 0.6284 0.6284 0.5699 0.5699 0.5532 0.5036 0.5036 0.1106 0.3664 0.3304 0.2832 0.2832 0.3018 0.2810 0.2594 0.2457 0.2405 0.2032 0.2032 0.1911 0.1769 0.1678 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.31197194 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403284.37037838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.93128982 PAW double counting = 60829.45279930 -59207.57435598 entropy T*S EENTRO = -0.00115935 eigenvalues EBANDS = -2327.67891578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00594807 eV energy without entropy = -414.00478871 energy(sigma->0) = -414.00556161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10759 total energy-change (2. order) :-0.1114107E+00 (-0.3495047E-03) number of electron 674.0000010 magnetization 1.5025290 augmentation part 200.0902066 magnetization 1.3623147 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.462967 electrons x Angstroem Tr[quadrupol] -14401.721529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006271 eV added-field ion interaction -30.142992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62621E-01 rms(broyden)= 0.62620E-01 rms(prec ) = 0.67385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3549 23.0427 2.9107 2.9107 1.7092 1.7092 1.8469 1.5656 1.5656 1.2029 1.2029 0.8305 0.8305 0.8027 0.8027 0.6296 0.6296 0.6667 0.6667 0.6870 0.5298 0.5298 0.4258 0.1106 0.3613 0.3311 0.3015 0.2833 0.2833 0.2667 0.2543 0.2471 0.2401 0.2032 0.2032 0.1910 0.1769 0.1676 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.50304147 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403267.84114107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.73894982 PAW double counting = 60828.41591566 -59206.55106549 entropy T*S EENTRO = -0.00124542 eigenvalues EBANDS = -2347.30461407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11735874 eV energy without entropy = -414.11611332 energy(sigma->0) = -414.11694360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.9698759E-01 (-0.4415763E-03) number of electron 674.0000010 magnetization 1.2194863 augmentation part 200.0978438 magnetization 1.0806654 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.416669 electrons x Angstroem Tr[quadrupol] -14400.798770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005079 eV added-field ion interaction -25.885452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56252E-01 rms(broyden)= 0.56251E-01 rms(prec ) = 0.58895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 23.4183 3.1182 3.1182 2.2190 1.7579 1.7579 1.5561 1.5561 1.1649 1.1649 0.8219 0.8219 0.9236 0.8561 0.8561 0.7311 0.7311 0.6294 0.6294 0.5373 0.5373 0.4789 0.1106 0.3731 0.3561 0.2832 0.2832 0.3100 0.2964 0.2643 0.2565 0.2462 0.2396 0.2032 0.2032 0.1910 0.1769 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.76177234 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403245.90439044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.56010399 PAW double counting = 60826.72676901 -59204.86652140 entropy T*S EENTRO = -0.00139654 eigenvalues EBANDS = -2373.41348366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21434633 eV energy without entropy = -414.21294979 energy(sigma->0) = -414.21388082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12425 total energy-change (2. order) :-0.1031506E+00 (-0.8329081E-03) number of electron 674.0000010 magnetization 0.7686940 augmentation part 200.1153101 magnetization 0.6515459 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.333264 electrons x Angstroem Tr[quadrupol] -14399.257232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003249 eV added-field ion interaction -19.709622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46767E-01 rms(broyden)= 0.46764E-01 rms(prec ) = 0.48052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 23.6472 4.3001 2.5454 2.5454 1.7695 1.7695 1.7073 1.7073 1.1549 1.1549 1.1069 0.8137 0.8137 0.8627 0.8627 0.7187 0.7187 0.6293 0.6293 0.5809 0.5809 0.5139 0.4360 0.1106 0.3603 0.3430 0.2833 0.2833 0.3024 0.2871 0.2624 0.2547 0.2460 0.2394 0.2032 0.2032 0.1910 0.1769 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.93943239 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403211.19386644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.34534449 PAW double counting = 60823.89003160 -59202.05351815 entropy T*S EENTRO = -0.00146766 eigenvalues EBANDS = -2414.16625353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31749693 eV energy without entropy = -414.31602928 energy(sigma->0) = -414.31700771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12496 total energy-change (2. order) :-0.9778616E-01 (-0.8397847E-03) number of electron 674.0000010 magnetization 0.4215234 augmentation part 200.1274205 magnetization 0.3524564 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.242644 electrons x Angstroem Tr[quadrupol] -14397.961958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001722 eV added-field ion interaction -8.558566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40069E-01 rms(broyden)= 0.40065E-01 rms(prec ) = 0.42514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 23.6572 6.5588 2.4086 2.4086 1.7668 1.7668 1.8023 1.5598 1.5598 1.1897 0.8150 0.8150 0.9413 0.9413 0.8609 0.8609 0.6294 0.6294 0.6836 0.6836 0.5450 0.5450 0.4870 0.1106 0.3691 0.3647 0.3182 0.3020 0.2833 0.2833 0.2751 0.2609 0.2506 0.2460 0.2395 0.2032 0.2032 0.1910 0.1769 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.09201521 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403177.50802382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.15239416 PAW double counting = 60823.91916812 -59202.10752664 entropy T*S EENTRO = -0.00198961 eigenvalues EBANDS = -2458.88412087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.41528310 eV energy without entropy = -414.41329348 energy(sigma->0) = -414.41461989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12177 total energy-change (2. order) :-0.1172161E+00 (-0.7469254E-03) number of electron 674.0000010 magnetization 0.1976255 augmentation part 200.1286488 magnetization 0.1637287 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.207205 electrons x Angstroem Tr[quadrupol] -14396.237173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001256 eV added-field ion interaction -14.108964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57493E-01 rms(broyden)= 0.57491E-01 rms(prec ) = 0.72401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 23.7898 7.6283 2.5688 2.5688 2.0665 1.7662 1.7662 1.6238 1.6238 1.0609 0.9772 0.9772 0.8164 0.8164 0.8218 0.8218 0.6294 0.6294 0.6402 0.6402 0.6258 0.6258 0.4794 0.4794 0.1106 0.3675 0.3569 0.3132 0.2833 0.2833 0.3003 0.2712 0.2570 0.2499 0.2458 0.2393 0.2032 0.2032 0.1910 0.1769 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.54208368 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403152.07526435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.97853564 PAW double counting = 60829.54844984 -59207.75455847 entropy T*S EENTRO = -0.00215461 eigenvalues EBANDS = -2478.69239131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53249921 eV energy without entropy = -414.53034461 energy(sigma->0) = -414.53178101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11082 total energy-change (2. order) :-0.3953882E-01 (-0.2483812E-03) number of electron 674.0000010 magnetization 0.0484543 augmentation part 200.1237444 magnetization 0.0498581 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.218933 electrons x Angstroem Tr[quadrupol] -14395.903389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001402 eV added-field ion interaction -18.826837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43205E-01 rms(broyden)= 0.43204E-01 rms(prec ) = 0.55658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4557 23.9376 8.1342 2.7148 2.7148 2.0281 1.7668 1.7668 1.6697 1.6697 1.0672 1.0672 0.9854 0.9854 0.8165 0.8165 0.7768 0.7768 0.6292 0.6292 0.6341 0.6341 0.5416 0.5416 0.5061 0.1106 0.4030 0.3756 0.3539 0.2833 0.2833 0.3050 0.2995 0.2706 0.2576 0.2468 0.2468 0.2394 0.2032 0.2032 0.1910 0.1769 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.82406421 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403151.03680633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.95662925 PAW double counting = 60831.76998656 -59209.94236925 entropy T*S EENTRO = -0.00196725 eigenvalues EBANDS = -2475.06437559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57203803 eV energy without entropy = -414.57007078 energy(sigma->0) = -414.57138228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.2879062E-01 (-0.2244893E-03) number of electron 674.0000010 magnetization -0.0181070 augmentation part 200.1166806 magnetization 0.0096779 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.235141 electrons x Angstroem Tr[quadrupol] -14395.997062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001618 eV added-field ion interaction -21.623827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23737E-01 rms(broyden)= 0.23736E-01 rms(prec ) = 0.27189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 23.9916 8.6084 2.9533 2.9533 1.7718 1.7718 1.6842 1.6842 1.6085 1.6085 1.2486 1.0049 1.0049 0.8161 0.8161 0.7786 0.7786 0.6292 0.6292 0.6292 0.6292 0.5954 0.5954 0.4908 0.4908 0.1106 0.3760 0.3582 0.3262 0.2833 0.2833 0.3018 0.2951 0.2686 0.2574 0.2465 0.2465 0.2394 0.2032 0.2032 0.1910 0.1769 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.02685947 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403156.59245322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.95924985 PAW double counting = 60831.43836190 -59209.56648189 entropy T*S EENTRO = -0.00179883 eigenvalues EBANDS = -2466.78736628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60082865 eV energy without entropy = -414.59902982 energy(sigma->0) = -414.60022904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11720 total energy-change (2. order) :-0.2965665E-01 (-0.2668250E-03) number of electron 674.0000010 magnetization -0.0157043 augmentation part 200.1094904 magnetization 0.0173404 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.251838 electrons x Angstroem Tr[quadrupol] -14396.078878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001855 eV added-field ion interaction -23.910646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16382E-01 rms(broyden)= 0.16381E-01 rms(prec ) = 0.17419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4871 24.1883 8.5866 2.8310 1.6111 1.6111 1.7481 1.7481 1.7881 1.7881 0.8415 0.8415 0.9685 0.9685 0.7789 0.7789 0.7468 0.6446 0.6446 0.5804 0.5804 0.4371 0.3682 0.3682 0.1420 0.3532 0.3182 0.3062 0.1671 0.1685 0.1752 0.1980 0.2030 0.2030 0.2808 0.2856 0.2610 0.2478 0.2426 0.2426 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.73980170 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403162.26086646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.96254187 PAW double counting = 60830.33597207 -59208.42201645 entropy T*S EENTRO = -0.00177701 eigenvalues EBANDS = -2458.90694140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63048530 eV energy without entropy = -414.62870829 energy(sigma->0) = -414.62989297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11608 total energy-change (2. order) :-0.5931566E-02 (-0.1637843E-03) number of electron 674.0000010 magnetization 0.0330011 augmentation part 200.1034370 magnetization 0.0563402 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.269180 electrons x Angstroem Tr[quadrupol] -14396.210087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002120 eV added-field ion interaction -25.557153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12370E-01 rms(broyden)= 0.12369E-01 rms(prec ) = 0.13397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 24.1560 9.5882 2.8567 1.6125 1.6125 1.9468 1.9468 1.7427 1.7427 0.8395 0.8395 1.0102 1.0102 0.8234 0.8234 0.7828 0.6464 0.6464 0.6049 0.6049 0.5470 0.3755 0.3755 0.3632 0.3362 0.1475 0.3084 0.3001 0.1670 0.1685 0.1748 0.2816 0.2017 0.2026 0.2026 0.2673 0.2598 0.2478 0.2444 0.2396 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.09303113 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403168.87950972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.99927464 PAW double counting = 60828.49347979 -59206.53709545 entropy T*S EENTRO = -0.00182911 eigenvalues EBANDS = -2450.72656850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.63641687 eV energy without entropy = -414.63458775 energy(sigma->0) = -414.63580716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11229 total energy-change (2. order) :-0.3815103E-01 (-0.1003167E-03) number of electron 674.0000010 magnetization 0.0322459 augmentation part 200.1013983 magnetization 0.0403688 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.275180 electrons x Angstroem Tr[quadrupol] -14396.178299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002215 eV added-field ion interaction -25.305787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99263E-02 rms(broyden)= 0.99259E-02 rms(prec ) = 0.12498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 24.1928 10.2826 2.8688 2.1457 2.1457 1.6111 1.6111 1.7330 1.7330 1.0441 1.0441 0.8405 0.8405 0.8310 0.8310 0.7897 0.7897 0.6289 0.6289 0.5741 0.5741 0.4597 0.3776 0.3776 0.1474 0.3488 0.3280 0.1670 0.1685 0.1751 0.3051 0.2973 0.2789 0.2031 0.2031 0.2028 0.2636 0.2546 0.2413 0.2413 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.34430114 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403169.03025196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.97150746 PAW double counting = 60829.06030941 -59207.10182123 entropy T*S EENTRO = -0.00176149 eigenvalues EBANDS = -2450.83965159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67456790 eV energy without entropy = -414.67280640 energy(sigma->0) = -414.67398073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11211 total energy-change (2. order) :-0.3774807E-01 (-0.7015829E-04) number of electron 674.0000010 magnetization 0.0113465 augmentation part 200.1006381 magnetization 0.0172247 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.281498 electrons x Angstroem Tr[quadrupol] -14396.246953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002318 eV added-field ion interaction -24.207081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91803E-02 rms(broyden)= 0.91799E-02 rms(prec ) = 0.12509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 24.2032 10.9395 2.9321 2.3874 2.3874 1.6056 1.6056 1.7274 1.7274 1.0746 1.0746 0.8417 0.8417 0.9126 0.9126 0.8078 0.8078 0.6438 0.6438 0.5961 0.5961 0.5126 0.3910 0.3720 0.3720 0.1487 0.3190 0.3190 0.1670 0.1686 0.1749 0.3044 0.2907 0.2772 0.2033 0.2033 0.2029 0.2633 0.2394 0.2394 0.2515 0.2436 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.44290444 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403169.87431774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.94075554 PAW double counting = 60828.53205064 -59206.57195026 entropy T*S EENTRO = -0.00173887 eigenvalues EBANDS = -2451.10282008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71231597 eV energy without entropy = -414.71057710 energy(sigma->0) = -414.71173635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10644 total energy-change (2. order) :-0.3533218E-01 (-0.4206019E-04) number of electron 674.0000010 magnetization -0.0024621 augmentation part 200.1014995 magnetization 0.0040979 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.288639 electrons x Angstroem Tr[quadrupol] -14396.311837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002437 eV added-field ion interaction -23.959970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98481E-02 rms(broyden)= 0.98480E-02 rms(prec ) = 0.13819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5131 24.1604 11.3276 3.0488 2.4956 2.4956 1.6049 1.6049 1.7318 1.7318 1.0957 1.0957 0.8424 0.8424 0.9922 0.9922 0.7876 0.7876 0.6692 0.6692 0.6170 0.6170 0.5117 0.5117 0.3817 0.3726 0.1401 0.3347 0.3347 0.1671 0.1683 0.1753 0.3055 0.3055 0.1992 0.2030 0.2030 0.2870 0.2801 0.2627 0.2457 0.2457 0.2502 0.2399 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.68989630 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403171.13508781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.91253504 PAW double counting = 60827.64649492 -59205.68791421 entropy T*S EENTRO = -0.00173024 eigenvalues EBANDS = -2450.09464249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74764815 eV energy without entropy = -414.74591790 energy(sigma->0) = -414.74707140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9568 total energy-change (2. order) :-0.1644024E-01 (-0.1396353E-04) number of electron 674.0000010 magnetization 0.0056298 augmentation part 200.1023007 magnetization 0.0129455 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.293294 electrons x Angstroem Tr[quadrupol] -14396.403392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002517 eV added-field ion interaction -23.471267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80492E-02 rms(broyden)= 0.80490E-02 rms(prec ) = 0.11220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 17.3902 10.3711 2.4734 2.3695 2.3695 1.8315 1.8315 1.2148 1.2148 1.2698 0.6969 0.6969 0.9140 0.7649 0.7011 0.7011 0.6247 0.6247 0.5398 0.4598 0.3986 0.1429 0.3572 0.3572 0.3345 0.1716 0.1716 0.1675 0.1878 0.2000 0.2988 0.2988 0.2338 0.2391 0.2438 0.2501 0.2524 0.2662 0.2823 0.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.17851996 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403172.45218561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.90168443 PAW double counting = 60827.44554012 -59205.49097677 entropy T*S EENTRO = -0.00173973 eigenvalues EBANDS = -2449.26773115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76408839 eV energy without entropy = -414.76234866 energy(sigma->0) = -414.76350848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9318 total energy-change (2. order) :-0.7919217E-02 (-0.9323862E-05) number of electron 674.0000010 magnetization -0.0303702 augmentation part 200.1026936 magnetization -0.0255091 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.299082 electrons x Angstroem Tr[quadrupol] -14396.474415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002617 eV added-field ion interaction -23.934435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46641E-02 rms(broyden)= 0.46638E-02 rms(prec ) = 0.63932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 17.5476 10.3373 2.8559 2.8559 1.7932 1.7932 2.0518 1.6435 1.2464 1.2464 0.7122 0.7122 0.8940 0.8286 0.6796 0.6796 0.6326 0.6326 0.5448 0.5448 0.4517 0.3913 0.3572 0.3572 0.1693 0.1693 0.1644 0.1672 0.1805 0.2001 0.3204 0.2987 0.2987 0.2810 0.2810 0.2291 0.2637 0.2391 0.2530 0.2489 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.71525130 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403174.10671636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.89820957 PAW double counting = 60827.59312436 -59205.64374564 entropy T*S EENTRO = -0.00175981 eigenvalues EBANDS = -2447.14917139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77200761 eV energy without entropy = -414.77024780 energy(sigma->0) = -414.77142100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8656 total energy-change (2. order) :-0.3304460E-02 (-0.5629009E-05) number of electron 674.0000010 magnetization -0.0364224 augmentation part 200.1032824 magnetization -0.0249634 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.306439 electrons x Angstroem Tr[quadrupol] -14396.462512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002747 eV added-field ion interaction -26.351828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32657E-02 rms(broyden)= 0.32654E-02 rms(prec ) = 0.40599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 17.7754 10.4489 3.9238 2.6773 1.7948 1.7948 1.8623 1.8623 1.2370 1.2370 0.9206 0.9206 0.6784 0.6784 0.8329 0.7148 0.7148 0.6390 0.6390 0.5465 0.4637 0.4055 0.3813 0.3567 0.3567 0.1691 0.1691 0.1636 0.1672 0.1810 0.2001 0.3147 0.2982 0.2982 0.2798 0.2798 0.2290 0.2637 0.2391 0.2535 0.2487 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.29772809 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403175.84311811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.89839698 PAW double counting = 60827.10003330 -59205.15334790 entropy T*S EENTRO = -0.00174054 eigenvalues EBANDS = -2442.99606425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77531207 eV energy without entropy = -414.77357153 energy(sigma->0) = -414.77473189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7810 total energy-change (2. order) :-0.1393546E-02 (-0.3078713E-05) number of electron 674.0000010 magnetization -0.0206482 augmentation part 200.1035047 magnetization -0.0086734 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.311348 electrons x Angstroem Tr[quadrupol] -14396.376661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002836 eV added-field ion interaction -29.560843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25702E-02 rms(broyden)= 0.25699E-02 rms(prec ) = 0.27552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 17.7341 10.8524 4.4493 2.6598 1.7984 1.7984 1.8953 1.8953 1.2139 1.2139 1.2878 0.9353 0.7205 0.7205 0.8324 0.7079 0.7079 0.6485 0.6485 0.5490 0.5013 0.4276 0.4029 0.1488 0.3529 0.3529 0.3535 0.1708 0.1708 0.1672 0.1835 0.2001 0.3039 0.2961 0.2961 0.2860 0.2860 0.2631 0.2330 0.2529 0.2393 0.2487 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.08862468 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403177.01756261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.89943417 PAW double counting = 60826.97181393 -59205.02663054 entropy T*S EENTRO = -0.00171572 eigenvalues EBANDS = -2438.61346989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77670561 eV energy without entropy = -414.77498989 energy(sigma->0) = -414.77613370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7025 total energy-change (2. order) :-0.7064170E-03 (-0.1698535E-05) number of electron 674.0000010 magnetization -0.0175326 augmentation part 200.1034879 magnetization -0.0100179 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.313129 electrons x Angstroem Tr[quadrupol] -14396.305137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002868 eV added-field ion interaction -31.598420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18754E-02 rms(broyden)= 0.18750E-02 rms(prec ) = 0.21040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 17.8276 11.0125 4.5612 2.6587 1.8515 1.8515 1.9167 1.9167 1.4398 1.2221 1.2221 0.9510 0.7446 0.7446 0.8543 0.7375 0.7375 0.6847 0.6847 0.5744 0.5231 0.1047 0.4247 0.4247 0.3804 0.3541 0.3541 0.1685 0.1672 0.1761 0.1873 0.2002 0.3213 0.3213 0.2994 0.2939 0.2939 0.2735 0.2659 0.2387 0.2504 0.2482 0.2473 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.05101562 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403177.55415841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.90015396 PAW double counting = 60827.06046222 -59205.11539623 entropy T*S EENTRO = -0.00171901 eigenvalues EBANDS = -2436.04057053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77741203 eV energy without entropy = -414.77569302 energy(sigma->0) = -414.77683903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6772 total energy-change (2. order) :-0.4287461E-03 (-0.1049764E-05) number of electron 674.0000010 magnetization -0.0115078 augmentation part 200.1034633 magnetization -0.0059252 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.314033 electrons x Angstroem Tr[quadrupol] -14396.267757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002885 eV added-field ion interaction -32.626560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13442E-02 rms(broyden)= 0.13437E-02 rms(prec ) = 0.16103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 14.2047 10.7504 4.1269 2.4716 2.0737 2.0737 2.0267 1.4913 1.3573 0.8940 0.8940 0.7219 0.7219 0.8268 0.8268 0.7060 0.7060 0.5280 0.4590 0.4590 0.4821 0.1062 0.4186 0.3795 0.3510 0.1684 0.1671 0.1756 0.1879 0.3244 0.3120 0.3005 0.2862 0.2746 0.2635 0.2367 0.2566 0.2416 0.2448 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.02285834 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403177.79664931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.89998588 PAW double counting = 60827.03239880 -59205.08723868 entropy T*S EENTRO = -0.00173205 eigenvalues EBANDS = -2434.77026413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77784078 eV energy without entropy = -414.77610873 energy(sigma->0) = -414.77726343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6080 total energy-change (2. order) :-0.9485433E-04 (-0.4219080E-06) number of electron 674.0000010 magnetization -0.0142662 augmentation part 200.1033740 magnetization -0.0104292 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.314467 electrons x Angstroem Tr[quadrupol] -14396.270389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002893 eV added-field ion interaction -32.671723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77074E-03 rms(broyden)= 0.77003E-03 rms(prec ) = 0.87521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 14.1998 10.7702 4.1449 2.5102 2.1058 2.1058 2.0200 1.6701 1.3569 1.1018 0.9146 0.9146 0.7309 0.7309 0.8361 0.6910 0.6910 0.5708 0.5708 0.4840 0.4840 0.1077 0.4240 0.3814 0.3498 0.1757 0.1671 0.1687 0.1868 0.3280 0.3068 0.3068 0.2988 0.2709 0.2751 0.2631 0.2360 0.2414 0.2444 0.2492 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.97768804 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403177.89241013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.89984323 PAW double counting = 60827.02966384 -59205.08443523 entropy T*S EENTRO = -0.00173940 eigenvalues EBANDS = -2434.62934634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77793563 eV energy without entropy = -414.77619623 energy(sigma->0) = -414.77735583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5175 total energy-change (2. order) :-0.1450221E-03 (-0.3264147E-06) number of electron 674.0000010 magnetization -0.0107154 augmentation part 200.1034850 magnetization -0.0065404 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.313023 electrons x Angstroem Tr[quadrupol] -14397.082372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002867 eV added-field ion interaction -16.644646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17751E-02 rms(broyden)= 0.17747E-02 rms(prec ) = 0.25355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 14.2161 10.8459 4.1271 2.5088 2.0116 2.0116 2.0005 2.0005 1.3426 1.1658 0.8387 0.8387 0.8836 0.8836 0.8361 0.7021 0.7021 0.6106 0.6106 0.5518 0.0700 0.4688 0.4244 0.4106 0.3824 0.1674 0.1674 0.1761 0.1855 0.3281 0.3247 0.3068 0.3044 0.2305 0.2408 0.2433 0.2454 0.2484 0.2620 0.2718 0.2718 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.00479080 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403177.96600187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.89939274 PAW double counting = 60827.01846677 -59205.07353529 entropy T*S EENTRO = -0.00173105 eigenvalues EBANDS = -2450.58226311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77808065 eV energy without entropy = -414.77634960 energy(sigma->0) = -414.77750363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3802 total energy-change (2. order) : 0.7713767E-05 (-0.9940775E-07) number of electron 674.0000010 magnetization -0.0107154 augmentation part 200.1034850 magnetization -0.0065404 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.313101 electrons x Angstroem Tr[quadrupol] -14397.462847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002868 eV added-field ion interaction -9.175390 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.47404564 Ewald energy TEWEN = 353199.97216705 -Hartree energ DENC = -403177.99559911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.89936404 PAW double counting = 60827.06412203 -59205.11951435 entropy T*S EENTRO = -0.00173518 eigenvalues EBANDS = -2458.02155638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77807294 eV energy without entropy = -414.77633776 energy(sigma->0) = -414.77749454 -------------------------------------------------------------------------------------------------------- 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 -73.7655 2 -73.7545 3 -73.7595 4 -73.7663 5 -73.7654 6 -73.7673 7 -73.7640 8 -73.7682 9 -73.7715 10 -73.7548 11 -73.7640 12 -73.7522 13 -73.7678 14 -73.7612 15 -73.7702 16 -73.7604 17 -74.2772 18 -74.2902 19 -74.2742 20 -74.2784 21 -74.2740 22 -74.2871 23 -74.2761 24 -74.2968 25 -74.2821 26 -74.2764 27 -74.2814 28 -74.2755 29 -74.2886 30 -74.2831 31 -74.2830 32 -74.2904 33 -74.3011 34 -74.2750 35 -74.3057 36 -74.2820 37 -74.2726 38 -74.2670 39 -74.2778 40 -74.2787 41 -74.2807 42 -74.2793 43 -74.2828 44 -74.2792 45 -74.2703 46 -74.2788 47 -74.3034 48 -74.2696 49 -73.7891 50 -73.7426 51 -73.7950 52 -73.7591 53 -73.8121 54 -73.7385 55 -73.7781 56 -73.7668 57 -73.7611 58 -73.7614 59 -73.7601 60 -73.7651 61 -73.7740 62 -73.8061 63 -73.7480 64 -73.7641 65 -37.7099 66 -38.8131 67 -39.0675 68 -39.7089 69 -75.5820 70 -76.0920 71 -76.4714 72 -77.2144 73 -95.1840 E-fermi : -0.1133 XC(G=0): -5.1502 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-1.7635 1.00000 250 -1.7527 1.00000 251 -1.7424 1.00000 252 -1.7395 1.00000 253 -1.7393 1.00000 254 -1.7329 1.00000 255 -1.6994 1.00000 256 -1.6838 1.00000 257 -1.6654 1.00000 258 -1.6624 1.00000 259 -1.6581 1.00000 260 -1.6542 1.00000 261 -1.6534 1.00000 262 -1.6420 1.00000 263 -1.6273 1.00000 264 -1.6261 1.00000 265 -1.6228 1.00000 266 -1.6201 1.00000 267 -1.6156 1.00000 268 -1.6038 1.00000 269 -1.4582 1.00000 270 -1.4503 1.00000 271 -1.4457 1.00000 272 -1.4401 1.00000 273 -1.4373 1.00000 274 -1.4365 1.00000 275 -1.3857 1.00000 276 -1.3810 1.00000 277 -1.3772 1.00000 278 -1.3764 1.00000 279 -1.3631 1.00000 280 -1.3357 1.00000 281 -1.3320 1.00000 282 -1.3259 1.00000 283 -1.3213 1.00000 284 -1.3190 1.00000 285 -1.3013 1.00000 286 -1.2906 1.00000 287 -1.2553 1.00000 288 -1.1859 1.00000 289 -1.1777 1.00000 290 -1.1713 1.00000 291 -1.1691 1.00000 292 -1.1603 1.00000 293 -1.1563 1.00000 294 -1.1472 1.00000 295 -1.0565 1.00000 296 -1.0546 1.00000 297 -1.0514 1.00000 298 -0.8769 1.00000 299 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72499 E6 (eV) : -19.9516 E8 (eV) : -17.7734 % E8 : 47.11 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388831.69780388057.10360************ -486.37514 -160.23602 53.19010 Hartree399119.99162398533.56672************ -315.85894 -142.78814 59.63853 E(xc) -2988.95188 -2989.60566 -3007.75980 -0.78343 -0.12006 -0.04676 Local ************************805983.53155 784.07710 300.92063 -119.99026 n-local 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-.141E+02 0.122E-03 -.160E-03 -.984E-02 ----------------------------------------------------------------------------------------------- -.597E+02 -.140E+02 -.123E+01 -.199E-12 0.341E-12 0.157E-10 0.597E+02 0.140E+02 -.115E+01 0.198E-02 -.115E-02 0.237E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00189 6.36654 0.01997 0.003156 -0.003586 -0.004602 9.61855 8.76683 0.01512 0.003500 -0.002653 0.007741 8.23279 6.36721 0.02031 -0.001151 -0.003391 -0.022420 6.84466 8.76744 0.02601 -0.000311 -0.001310 -0.009733 12.38685 3.96488 0.02122 0.005522 -0.001935 -0.004369 11.00402 1.56255 0.03022 0.001489 -0.001393 -0.001811 9.61826 3.96476 0.02308 -0.000870 -0.002965 -0.014717 2.68935 1.56524 0.02152 -0.002674 0.002487 0.002177 15.15971 8.76669 0.03011 0.003355 -0.002555 -0.001155 13.77170 6.36777 0.01658 0.004002 -0.002059 -0.004316 12.38718 8.76599 0.02185 0.003451 -0.000914 0.005207 5.45873 6.36704 0.01627 0.002224 -0.005427 -0.011224 8.23096 1.56217 0.02645 0.001977 0.000935 -0.003266 6.84705 3.96352 0.02015 -0.002602 0.000946 -0.005924 5.45993 1.56339 0.02639 0.002329 -0.001758 -0.004714 4.07325 3.96385 0.01792 0.003596 0.001677 -0.013679 12.38788 7.16167 2.31777 0.003172 -0.002534 -0.003702 11.00440 4.75812 2.31772 -0.000438 -0.000552 -0.016335 9.61918 7.16458 2.31412 -0.001504 -0.002648 -0.008967 13.77374 4.76051 2.30776 0.007471 0.002364 0.003739 11.00406 9.56091 2.32292 0.001118 0.000055 0.002567 4.07893 2.36235 2.32226 -0.005590 -0.000491 -0.019188 8.23568 9.56634 2.31437 -0.003213 -0.000994 -0.001746 12.39409 2.35796 2.32201 0.001456 0.009743 0.003476 8.23308 4.76004 2.31120 -0.004400 0.005506 -0.011253 6.84375 7.16180 2.31191 0.003875 -0.000752 -0.004880 5.45943 4.75864 2.30668 -0.002179 0.009157 -0.001761 15.15995 7.15968 2.31566 0.003660 -0.002514 -0.002556 9.61960 2.35565 2.32090 -0.002675 0.005393 -0.004834 13.77307 9.56095 2.32625 0.005686 0.000710 -0.004778 6.84607 2.35939 2.32230 0.001275 -0.000466 -0.007812 16.54741 9.55643 2.33323 0.001984 -0.002164 -0.002050 5.46282 3.15401 4.57707 -0.008726 0.000834 -0.021797 4.06903 5.55326 4.55323 0.007158 0.007501 0.000767 2.68510 3.15299 4.57530 0.013371 0.007659 0.011169 12.38462 5.55124 4.56977 0.002993 0.003684 -0.011546 6.84581 0.75617 4.58732 0.006026 0.007674 -0.008446 11.00247 7.95752 4.58165 0.002817 0.005114 -0.015489 4.07386 0.75971 4.58319 -0.001438 -0.003376 -0.011926 13.77451 7.96295 4.57649 -0.002705 -0.005970 -0.003407 9.62378 5.55406 4.56452 -0.006358 -0.000056 -0.012235 8.24220 3.15079 4.56880 -0.015304 0.013589 0.010196 6.84734 5.55772 4.55252 -0.001697 -0.010037 0.002045 11.00810 3.14470 4.57780 -0.012163 0.020703 -0.002158 8.23105 7.97431 4.56054 0.007197 -0.014791 -0.004381 1.30153 0.75636 4.58735 0.001108 -0.000852 -0.017246 5.45976 7.95442 4.58720 0.001869 -0.006560 -0.010373 9.61976 0.75278 4.59042 -0.007452 0.006813 -0.008307 6.84720 3.93999 6.83771 -0.001923 0.024185 0.045513 5.45457 1.54273 6.88734 0.015905 0.022029 -0.020056 4.04984 3.94435 6.84654 0.047420 0.003024 -0.014519 8.23192 1.54719 6.88737 0.000685 0.017613 -0.008470 5.45711 6.35427 6.84211 -0.007120 -0.005727 -0.022058 15.15469 8.75500 6.89213 0.002494 0.001228 -0.011163 13.75573 6.36049 6.84231 -0.004240 0.007655 -0.004182 12.38545 8.75518 6.88751 0.001531 0.011859 -0.013164 2.68032 1.54655 6.88738 0.006147 0.001761 -0.018118 12.38045 3.95047 6.87914 -0.010307 0.005132 -0.020474 11.00056 1.54853 6.89410 -0.008229 0.012059 -0.027686 9.62969 3.94852 6.86720 -0.020209 -0.015461 -0.039273 9.61813 8.76001 6.88228 -0.006562 -0.010937 -0.024148 8.24851 6.37695 6.81894 -0.022676 0.020383 -0.082926 6.84729 8.75961 6.88615 -0.000135 -0.011899 -0.026093 11.00387 6.35640 6.88038 -0.009036 -0.008049 -0.040340 8.28134 3.75206 9.42731 -1.159103 3.020857 0.972957 8.15093 5.41252 8.70738 -0.210480 0.020256 0.683943 5.56229 4.83965 9.56152 -0.801065 0.605168 -0.322645 4.71090 6.17639 9.53589 -0.065358 -0.736837 -0.156721 7.72673 4.92511 9.49515 1.082549 -1.580879 -2.608118 4.68412 5.22777 9.24221 0.865944 0.331997 0.515835 8.73197 3.38319 10.80089 -2.866117 0.705947 2.747259 6.30467 4.70376 11.43705 0.757302 -1.297864 0.657980 7.70380 4.31780 11.68833 2.389194 -1.171344 -1.893310 ----------------------------------------------------------------------------------- total drift: -0.000213 0.000012 -0.002843 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.5030612416 eV energy without entropy= -452.5013260603 energy(sigma->0) = -452.50248285 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.202 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.835 41 0.366 0.273 7.198 7.838 42 0.366 0.274 7.197 7.837 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.198 7.837 47 0.366 0.274 7.193 7.832 48 0.365 0.273 7.198 7.836 49 0.369 0.214 7.214 7.797 50 0.374 0.213 7.205 7.793 51 0.365 0.212 7.209 7.787 52 0.375 0.214 7.203 7.793 53 0.364 0.215 7.210 7.789 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.800 56 0.376 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.375 0.216 7.210 7.801 61 0.376 0.216 7.201 7.793 62 0.382 0.226 7.219 7.827 63 0.375 0.214 7.205 7.793 64 0.375 0.215 7.203 7.793 65 0.839 0.420 0.195 1.453 66 1.151 0.659 0.320 2.130 67 1.115 0.607 0.324 2.047 68 1.155 0.600 0.334 2.089 69 0.153 0.623 0.000 0.776 70 0.148 0.635 0.000 0.783 71 0.157 0.608 0.000 0.765 72 0.156 0.619 0.000 0.775 73 0.537 0.663 0.078 1.278 -------------------------------------------------- tot 29.09 21.04 462.10 512.24 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 0.000 -0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.00 0.00 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5593.279 User time (sec): 4454.693 System time (sec): 1138.586 Elapsed time (sec): 5595.745 Maximum memory used (kb): 199632. Average memory used (kb): N/A Minor page faults: 563285 Major page faults: 5 Voluntary context switches: 2986