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 2024.09.26 13:02:30 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 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 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 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80 29 2.80 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 16 2.77 14 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- 19 2.77 40 2.77 36 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 2.76 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 21 2.77 41 2.77 17 2.77 23 2.77 38 2.77 25 2.78 26 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 22 2.77 27 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 22 2.77 37 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 21 2.77 24 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 2.76 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 2.76 20 2.77 22 2.77 18 2.77 29 2.77 46 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 2.77 18 2.77 42 2.77 31 2.77 27 2.77 29 2.78 26 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 23 2.78 47 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 30 2.77 27 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 2.77 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 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 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 2.77 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 0.329 0.329 0.158- 49 2.76 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.78 42 2.78 35 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.76 27 2.76 36 2.77 35 2.77 33 2.78 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 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.78 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 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- 41 2.77 21 2.77 17 2.77 45 2.77 37 2.77 19 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 47 2.77 38 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 2.76 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 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 2.75 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 0.327 0.158- 46 2.76 24 2.76 35 2.76 48 2.77 29 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 62 2.76 19 2.76 26 2.76 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 2.77 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 0.829 0.158- 53 2.76 32 2.77 48 2.77 43 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 0.829 0.078 0.158- 42 2.76 40 2.77 44 2.77 32 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 53 2.79 60 2.79 51 2.80 43 2.80 62 2.82 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 2.75 57 2.76 35 2.76 55 2.78 50 2.78 33 2.79 53 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 49 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 0.235- 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 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81 40 2.81 55 0.910 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 52 2.77 61 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 2.77 46 2.80 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 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 52 2.78 44 2.79 49 2.79 62 2.80 42 2.80 41 2.80 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 0.665 0.235- 66 2.15 61 2.75 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.79 60 2.80 49 2.82 63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.561 0.380 0.323- 69 1.48 71 1.50 66 1.87 66 0.453 0.561 0.300- 69 1.04 65 1.87 62 2.15 49 2.71 67 0.248 0.503 0.329- 70 0.97 68 1.58 68 0.103 0.642 0.328- 70 0.96 67 1.58 69 0.436 0.518 0.330- 66 1.04 65 1.48 70 0.152 0.545 0.319- 68 0.96 67 0.97 71 0.600 0.366 0.373- 65 1.50 72 0.323 0.495 0.394- 73 0.475 0.440 0.399- 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) 0.660784060 0.663089710 0.000691920 0.411007230 0.913079060 0.000512590 0.410998920 0.663162920 0.000726440 0.160801440 0.913139750 0.000902620 0.910766850 0.412949110 0.000739650 0.911163490 0.162743150 0.001042430 0.661071890 0.412944060 0.000811420 0.161077800 0.163008930 0.000738110 0.910818170 0.913059520 0.001032070 0.910547010 0.663208900 0.000575870 0.660787770 0.912980690 0.000743990 0.160779150 0.663151250 0.000571820 0.661061800 0.162690180 0.000911930 0.411192490 0.412800880 0.000698410 0.411048170 0.162828990 0.000916540 0.160967610 0.412833760 0.000640500 0.744395650 0.745899400 0.079777370 0.744808930 0.495560250 0.079783370 0.494548500 0.746186950 0.079657240 0.994412640 0.495796690 0.079423690 0.494659010 0.995780390 0.079945040 0.244905350 0.246041460 0.079960820 0.244662280 0.996367520 0.079649990 0.995127850 0.245564130 0.079920820 0.494761360 0.495712440 0.079562920 0.244321730 0.745901330 0.079566710 0.244664340 0.495572280 0.079380710 0.994504650 0.745704570 0.079695540 0.744992820 0.245336500 0.079883980 0.744379220 0.995773970 0.080071380 0.494637320 0.245754020 0.079944890 0.994838600 0.995351320 0.080298890 0.328589980 0.328544580 0.157640590 0.077786380 0.578366270 0.156732240 0.077947690 0.328366720 0.157483330 0.827988240 0.578151090 0.157316080 0.578083440 0.078737130 0.157918810 0.577998710 0.828766450 0.157726760 0.327889950 0.079144300 0.157777840 0.827741690 0.829390560 0.157530340 0.578825190 0.578465290 0.157142940 0.579440990 0.328086710 0.157239520 0.328163130 0.578934180 0.156675370 0.829266800 0.327422410 0.157575920 0.327085550 0.830611440 0.156984480 0.077997300 0.078818110 0.157924390 0.078195700 0.828538520 0.157889960 0.828502580 0.078404610 0.158020700 0.412336080 0.410310710 0.235264700 0.411641060 0.160575300 0.237087560 0.159678190 0.410789230 0.235665230 0.662021020 0.160967960 0.237000770 0.161237850 0.661996910 0.235478840 0.910966120 0.911862300 0.237235110 0.909513800 0.662455350 0.235510070 0.661222360 0.911843440 0.237086240 0.161204870 0.161107370 0.237092460 0.910977620 0.411443920 0.236809850 0.911603500 0.161271640 0.237329300 0.663318160 0.411335660 0.236209090 0.411346660 0.912398590 0.236922430 0.411971340 0.664508760 0.234624430 0.161439080 0.912374610 0.237053020 0.661495590 0.662039440 0.236879430 0.560635180 0.379611340 0.323263810 0.453343580 0.561150850 0.300348510 0.248438470 0.503009330 0.328690850 0.103404650 0.641869220 0.327786160 0.436229710 0.518175470 0.329680650 0.152158310 0.545150850 0.318920360 0.600443860 0.366426120 0.373106320 0.323358380 0.495128230 0.393622230 0.475181260 0.439794400 0.398755050 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) 0.66078406 0.66308971 0.00069192 0.41100723 0.91307906 0.00051259 0.41099892 0.66316292 0.00072644 0.16080144 0.91313975 0.00090262 0.91076685 0.41294911 0.00073965 0.91116349 0.16274315 0.00104243 0.66107189 0.41294406 0.00081142 0.16107780 0.16300893 0.00073811 0.91081817 0.91305952 0.00103207 0.91054701 0.66320890 0.00057587 0.66078777 0.91298069 0.00074399 0.16077915 0.66315125 0.00057182 0.66106180 0.16269018 0.00091193 0.41119249 0.41280088 0.00069841 0.41104817 0.16282899 0.00091654 0.16096761 0.41283376 0.00064050 0.74439565 0.74589940 0.07977737 0.74480893 0.49556025 0.07978337 0.49454850 0.74618695 0.07965724 0.99441264 0.49579669 0.07942369 0.49465901 0.99578039 0.07994504 0.24490535 0.24604146 0.07996082 0.24466228 0.99636752 0.07964999 0.99512785 0.24556413 0.07992082 0.49476136 0.49571244 0.07956292 0.24432173 0.74590133 0.07956671 0.24466434 0.49557228 0.07938071 0.99450465 0.74570457 0.07969554 0.74499282 0.24533650 0.07988398 0.74437922 0.99577397 0.08007138 0.49463732 0.24575402 0.07994489 0.99483860 0.99535132 0.08029889 0.32858998 0.32854458 0.15764059 0.07778638 0.57836627 0.15673224 0.07794769 0.32836672 0.15748333 0.82798824 0.57815109 0.15731608 0.57808344 0.07873713 0.15791881 0.57799871 0.82876645 0.15772676 0.32788995 0.07914430 0.15777784 0.82774169 0.82939056 0.15753034 0.57882519 0.57846529 0.15714294 0.57944099 0.32808671 0.15723952 0.32816313 0.57893418 0.15667537 0.82926680 0.32742241 0.15757592 0.32708555 0.83061144 0.15698448 0.07799730 0.07881811 0.15792439 0.07819570 0.82853852 0.15788996 0.82850258 0.07840461 0.15802070 0.41233608 0.41031071 0.23526470 0.41164106 0.16057530 0.23708756 0.15967819 0.41078923 0.23566523 0.66202102 0.16096796 0.23700077 0.16123785 0.66199691 0.23547884 0.91096612 0.91186230 0.23723511 0.90951380 0.66245535 0.23551007 0.66122236 0.91184344 0.23708624 0.16120487 0.16110737 0.23709246 0.91097762 0.41144392 0.23680985 0.91160350 0.16127164 0.23732930 0.66331816 0.41133566 0.23620909 0.41134666 0.91239859 0.23692243 0.41197134 0.66450876 0.23462443 0.16143908 0.91237461 0.23705302 0.66149559 0.66203944 0.23687943 0.56063518 0.37961134 0.32326381 0.45334358 0.56115085 0.30034851 0.24843847 0.50300933 0.32869085 0.10340465 0.64186922 0.32778616 0.43622971 0.51817547 0.32968065 0.15215831 0.54515085 0.31892036 0.60044386 0.36642612 0.37310632 0.32335838 0.49512823 0.39362223 0.47518126 0.43979440 0.39875505 position of ions in cartesian coordinates (Angst): 11.00185023 6.36667997 0.02010194 9.61840300 8.76696181 0.01489198 8.23291345 6.36738290 0.02110483 6.84473310 8.76754453 0.02622329 12.38674248 3.96494590 0.02148862 11.00413596 1.56258428 0.03028511 9.61837168 3.96489741 0.02357371 2.68948502 1.56513617 0.02144388 15.15964809 8.76677420 0.02998412 13.77160755 6.36782438 0.01673041 12.38714931 8.76601731 0.02161470 5.45868744 6.36727085 0.01661275 8.23099015 1.56207568 0.02649377 6.84719030 3.96352267 0.02029050 5.45988377 1.56340847 0.02662770 4.07315459 3.96383837 0.01860807 12.38789479 7.16178022 2.31772502 11.00473443 4.75813977 2.31789934 9.61945869 7.16454115 2.31423496 13.77337625 4.76040996 2.30744976 11.00429245 9.56102164 2.32259624 4.07915920 2.36237603 2.32305469 8.23585868 9.56665899 2.31402433 12.39415424 2.35779293 2.32189259 8.23332594 4.75960103 2.31149473 6.84363645 7.16179876 2.31160484 5.45974857 4.75825528 2.30620109 15.15974798 7.15990956 2.31534766 9.61967057 2.35560733 2.32082230 13.77287961 9.56096000 2.32626672 6.84631892 2.35961616 2.32259188 16.54735452 9.55690191 2.33287644 5.46431410 3.15453274 4.57983937 4.06855375 5.55320478 4.55344961 2.68448238 3.15282501 4.57527059 12.38477316 5.55113872 4.57041157 6.84562799 0.75599742 4.58792233 11.00243800 7.95743122 4.58234281 4.07401516 0.75990688 4.58382681 13.77477292 7.96342364 4.57663634 9.62406935 5.55415553 4.56538144 8.24293573 3.15013648 4.56818732 6.84760367 5.55865759 4.55179740 11.00904674 3.14375818 4.57796055 8.23081675 7.97514596 4.56077779 1.30167237 0.75677495 4.58808444 5.45990899 7.95524274 4.58708417 9.62015640 0.75280472 4.59088248 6.84606503 3.93961321 6.83500699 5.45396387 1.54176958 6.88796547 4.04752518 3.94420774 6.84664336 8.23207789 1.54553972 6.88544401 5.45737397 6.35618741 6.84122828 15.15465167 8.75527905 6.89225216 13.75597519 6.36058914 6.84213558 12.38566327 8.75509796 6.88792712 2.68035263 1.54687827 6.88810783 12.38073532 3.95049377 6.87989733 11.00085707 1.54845552 6.89498860 9.63435976 3.94945430 6.86244380 9.61839407 8.76042825 6.88316805 8.25115516 6.38030503 6.81640561 6.84756104 8.76019801 6.88696200 11.00391677 6.35659577 6.88191879 8.32006178 3.64485209 9.39159339 8.13688569 5.38791030 8.72584866 5.54281887 4.82966238 9.54926199 4.70460630 6.16293067 9.52297857 7.70891411 4.97528063 9.57801807 4.70897984 5.23428572 9.26540569 8.68832500 3.51825372 10.83963853 6.32975987 4.75399171 11.43567520 7.70626453 4.22270193 11.58479600 -------------------------------------------------------------------------------------------------------- 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 4614 (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) : 0.4225602E+04 (-0.2538108E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14398.941753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636445 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403701.53203338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53449624 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00006883 eigenvalues EBANDS = 2477.24395410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.60160754 eV energy without entropy = 4225.60167637 energy(sigma->0) = 4225.60163049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4326339E+04 (-0.3922875E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14398.941753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636445 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403701.53203338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53449624 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00231320 eigenvalues EBANDS = -1849.09705540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.73701992 eV energy without entropy = -100.73933312 energy(sigma->0) = -100.73779099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3237145E+03 (-0.3021838E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14398.941753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636445 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403701.53203338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53449624 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01031217 eigenvalues EBANDS = -2172.81959881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.45156436 eV energy without entropy = -424.46187654 energy(sigma->0) = -424.45500176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10680 total energy-change (2. order) :-0.8653745E+01 (-0.8544696E+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 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14398.941753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636445 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403701.53203338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53449624 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01106898 eigenvalues EBANDS = -2181.47410031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.10530906 eV energy without entropy = -433.11637804 energy(sigma->0) = -433.10899872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.3058128E+00 (-0.3050738E+00) number of electron 674.0000009 magnetization 69.8647642 augmentation part 188.1940913 magnetization 53.6216400 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem Tr[quadrupol] -14398.941753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10000E+02 rms(broyden)= 0.99996E+01 rms(prec ) = 0.10080E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65636445 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403701.53203338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53449624 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01102878 eigenvalues EBANDS = -2181.77987293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.41112187 eV energy without entropy = -433.42215065 energy(sigma->0) = -433.41479813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9660 total energy-change (2. order) : 0.4026419E+02 (-0.1080300E+02) number of electron 674.0000010 magnetization 67.6401244 augmentation part 200.3302531 magnetization 52.1721450 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 1.081912 electrons x Angstroem Tr[quadrupol] -14384.843249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034244 eV added-field ion interaction 12.323089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79099E+01 rms(broyden)= 0.79087E+01 rms(prec ) = 0.87291E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7732 0.7732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.94114830 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -402830.89993041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81569341 PAW double counting = 52082.62895173 -50374.71437015 entropy T*S EENTRO = 0.01652555 eigenvalues EBANDS = -2938.78191770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.14692801 eV energy without entropy = -393.16345356 energy(sigma->0) = -393.15243653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11623 total energy-change (2. order) :-0.4588616E+03 (-0.4637105E+02) number of electron 674.0000008 magnetization 66.2985225 augmentation part 181.0229101 magnetization 45.7356386 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -7.182411 electrons x Angstroem Tr[quadrupol] -14394.217395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.509189 eV added-field ion interaction -338.963799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15272E+02 rms(broyden)= 0.15271E+02 rms(prec ) = 0.20960E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5212 0.9171 0.1254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1013.17931517 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403685.36430445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.41899058 PAW double counting = 55159.95457698 -53475.69243316 entropy T*S EENTRO = 0.00237832 eigenvalues EBANDS = -2159.35402343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -852.00852872 eV energy without entropy = -852.01090704 energy(sigma->0) = -852.00932149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10007 total energy-change (2. order) : 0.3665437E+03 (-0.1085023E+02) number of electron 674.0000010 magnetization 62.8144176 augmentation part 194.3466912 magnetization 51.0784944 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.005701 electrons x Angstroem Tr[quadrupol] -14403.819337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029590 eV added-field ion interaction 44.462004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87739E+01 rms(broyden)= 0.87735E+01 rms(prec ) = 0.99088E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5930 1.3138 0.3214 0.1438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.08471793 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403547.96350790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.51147938 PAW double counting = 56892.41559358 -55230.07867730 entropy T*S EENTRO = 0.00339164 eigenvalues EBANDS = -2292.28475886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -485.46479027 eV energy without entropy = -485.46818191 energy(sigma->0) = -485.46592082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) : 0.6641103E+02 (-0.7769913E+01) number of electron 674.0000009 magnetization 59.4722009 augmentation part 200.0194637 magnetization 49.6912678 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.755460 electrons x Angstroem Tr[quadrupol] -14378.731862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016697 eV added-field ion interaction -26.636847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62340E+01 rms(broyden)= 0.62338E+01 rms(prec ) = 0.85643E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7195 1.7847 0.6608 0.3171 0.1154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.99876008 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -402772.19022688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.73080344 PAW double counting = 60340.50594677 -58715.58397652 entropy T*S EENTRO = -0.00631134 eigenvalues EBANDS = -2899.35572788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.05376107 eV energy without entropy = -419.04744973 energy(sigma->0) = -419.05165729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10338 total energy-change (2. order) : 0.5528400E+02 (-0.3375233E+01) number of electron 674.0000010 magnetization 57.1898608 augmentation part 200.0506877 magnetization 42.7378709 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.538165 electrons x Angstroem Tr[quadrupol] -14408.031281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.069216 eV added-field ion interaction -40.466403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26057E+01 rms(broyden)= 0.26055E+01 rms(prec ) = 0.32009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7346 1.9363 0.6572 0.6572 0.3056 0.1168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.11668401 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403430.22833990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.17340970 PAW double counting = 61619.81352693 -59994.89913415 entropy T*S EENTRO = -0.01946977 eigenvalues EBANDS = -2177.57341273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.76976464 eV energy without entropy = -363.75029487 energy(sigma->0) = -363.76327472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) :-0.2979871E+01 (-0.1829430E+01) number of electron 674.0000010 magnetization 55.9999299 augmentation part 201.3732937 magnetization 40.8678311 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.037018 electrons x Angstroem Tr[quadrupol] -14404.292555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -0.863423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25549E+01 rms(broyden)= 0.25540E+01 rms(prec ) = 0.29602E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7045 2.1219 0.5832 0.5832 0.5270 0.2947 0.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78884022 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403312.51153147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09359840 PAW double counting = 62200.14557013 -60580.70210751 entropy T*S EENTRO = -0.00046976 eigenvalues EBANDS = -2329.41050703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.74963576 eV energy without entropy = -366.74916600 energy(sigma->0) = -366.74947917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.4612916E+00 (-0.4546453E+00) number of electron 674.0000010 magnetization 54.7282608 augmentation part 201.2737764 magnetization 38.1181206 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.518688 electrons x Angstroem Tr[quadrupol] -14402.305924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007871 eV added-field ion interaction 18.288456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19580E+01 rms(broyden)= 0.19579E+01 rms(prec ) = 0.24384E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6669 2.1423 0.6236 0.6236 0.5476 0.1169 0.3291 0.2850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.93288921 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403275.55658597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35059037 PAW double counting = 62508.54715612 -60891.61027501 entropy T*S EENTRO = -0.00848395 eigenvalues EBANDS = -2382.71318939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.21092738 eV energy without entropy = -367.20244343 energy(sigma->0) = -367.20809939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) :-0.2052052E+01 (-0.2439403E+00) number of electron 674.0000010 magnetization 53.5305239 augmentation part 201.0598970 magnetization 38.1659061 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.599398 electrons x Angstroem Tr[quadrupol] -14397.697148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010511 eV added-field ion interaction 21.134240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14566E+01 rms(broyden)= 0.14566E+01 rms(prec ) = 0.15754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6746 2.0248 0.7470 0.7470 0.5957 0.5957 0.1169 0.2849 0.2849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.77603305 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403208.00856482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.61810655 PAW double counting = 62569.88534649 -60953.04061833 entropy T*S EENTRO = -0.01126186 eigenvalues EBANDS = -2452.32899165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.26297931 eV energy without entropy = -369.25171745 energy(sigma->0) = -369.25922536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.3214827E+01 (-0.1799549E+00) number of electron 674.0000010 magnetization 52.4917054 augmentation part 200.8283826 magnetization 36.5406551 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.450693 electrons x Angstroem Tr[quadrupol] -14396.252313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005942 eV added-field ion interaction 13.201620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12508E+01 rms(broyden)= 0.12508E+01 rms(prec ) = 0.13160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6482 1.9565 0.8596 0.8596 0.6079 0.6079 0.1169 0.2910 0.2910 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.84798088 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403193.96064030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.00898845 PAW double counting = 62347.63260764 -60727.49370352 entropy T*S EENTRO = -0.00261081 eigenvalues EBANDS = -2462.35740013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.47780654 eV energy without entropy = -372.47519573 energy(sigma->0) = -372.47693627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10227 total energy-change (2. order) :-0.3051175E+01 (-0.9760080E-01) number of electron 674.0000010 magnetization 49.0026845 augmentation part 200.6764544 magnetization 33.2761170 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.380662 electrons x Angstroem Tr[quadrupol] -14396.822909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004239 eV added-field ion interaction 22.507814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95159E+00 rms(broyden)= 0.95156E+00 rms(prec ) = 0.99249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7098 1.9018 1.2591 1.2591 0.5905 0.5905 0.5544 0.1169 0.3093 0.3103 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.15587883 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403206.79088382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.49568477 PAW double counting = 62237.31316178 -60615.35673692 entropy T*S EENTRO = -0.00991146 eigenvalues EBANDS = -2461.18314591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.52898147 eV energy without entropy = -375.51907001 energy(sigma->0) = -375.52567765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11795 total energy-change (2. order) :-0.9410723E+01 (-0.2885568E+00) number of electron 674.0000010 magnetization 46.8998444 augmentation part 200.4297229 magnetization 31.8169455 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.463174 electrons x Angstroem Tr[quadrupol] -14396.286191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006276 eV added-field ion interaction 30.150443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10061E+01 rms(broyden)= 0.10060E+01 rms(prec ) = 0.10893E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7176 1.9586 1.3516 1.3516 0.6190 0.6190 0.6981 0.1169 0.3574 0.3077 0.3077 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.79646999 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403214.44376946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.02930799 PAW double counting = 62293.34468145 -60671.40698739 entropy T*S EENTRO = -0.00216758 eigenvalues EBANDS = -2464.10421060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.93970433 eV energy without entropy = -384.93753675 energy(sigma->0) = -384.93898181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.2497363E+01 (-0.1156638E+00) number of electron 674.0000010 magnetization 45.1500194 augmentation part 200.3240199 magnetization 30.4109390 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.513423 electrons x Angstroem Tr[quadrupol] -14396.289513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007712 eV added-field ion interaction 33.421423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71718E+00 rms(broyden)= 0.71715E+00 rms(prec ) = 0.76804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7227 1.9024 1.9024 0.9515 0.9515 0.6389 0.6389 0.4905 0.1169 0.3048 0.2867 0.2867 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.06601528 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403222.90564566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.46125660 PAW double counting = 62320.31167121 -60698.63204349 entropy T*S EENTRO = -0.00213337 eigenvalues EBANDS = -2459.58315882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.43706698 eV energy without entropy = -387.43493362 energy(sigma->0) = -387.43635586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10402 total energy-change (2. order) :-0.2922763E+01 (-0.5147174E-01) number of electron 674.0000010 magnetization 43.3596317 augmentation part 200.2951200 magnetization 29.2219680 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.483493 electrons x Angstroem Tr[quadrupol] -14396.545163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006839 eV added-field ion interaction 31.473110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62375E+00 rms(broyden)= 0.62375E+00 rms(prec ) = 0.66386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7420 2.0201 2.0201 1.0034 1.0034 0.6367 0.6367 0.5675 0.5675 0.1169 0.3108 0.3108 0.2491 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.11857466 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403231.30595591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.39762547 PAW double counting = 62267.47098679 -60645.50129685 entropy T*S EENTRO = -0.01172326 eigenvalues EBANDS = -2450.37501216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.35983000 eV energy without entropy = -390.34810674 energy(sigma->0) = -390.35592225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10978 total energy-change (2. order) :-0.2399621E+01 (-0.5256251E-01) number of electron 674.0000010 magnetization 40.4934905 augmentation part 200.2839341 magnetization 27.1560985 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.447959 electrons x Angstroem Tr[quadrupol] -14397.015847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005871 eV added-field ion interaction 29.160052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60476E+00 rms(broyden)= 0.60476E+00 rms(prec ) = 0.63558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7772 2.2152 2.2152 1.2191 1.2191 0.6209 0.6209 0.6501 0.6501 0.1169 0.3143 0.3143 0.2710 0.2509 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.80648551 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403241.08364955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.79342842 PAW double counting = 62208.53194103 -60586.29245631 entropy T*S EENTRO = -0.01874401 eigenvalues EBANDS = -2439.34342776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.75945140 eV energy without entropy = -392.74070739 energy(sigma->0) = -392.75320340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11761 total energy-change (2. order) :-0.3117693E+01 (-0.8697687E-01) number of electron 674.0000010 magnetization 37.8546374 augmentation part 200.2800945 magnetization 25.6612955 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.413339 electrons x Angstroem Tr[quadrupol] -14397.665082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004998 eV added-field ion interaction 24.439957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56886E+00 rms(broyden)= 0.56885E+00 rms(prec ) = 0.59036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7941 2.5868 2.2551 1.3390 1.3390 0.6217 0.6217 0.6677 0.6677 0.1169 0.4098 0.3050 0.2995 0.2647 0.2027 0.2145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.08726277 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403255.48380513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.70148754 PAW double counting = 62134.80734869 -60512.27156691 entropy T*S EENTRO = -0.01884488 eigenvalues EBANDS = -2421.54599768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.87714434 eV energy without entropy = -395.85829946 energy(sigma->0) = -395.87086271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11505 total energy-change (2. order) :-0.2540984E+01 (-0.5722133E-01) number of electron 674.0000010 magnetization 33.2226696 augmentation part 200.2630192 magnetization 21.9930387 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.365183 electrons x Angstroem Tr[quadrupol] -14398.341822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003901 eV added-field ion interaction 20.503028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49571E+00 rms(broyden)= 0.49571E+00 rms(prec ) = 0.50733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8513 3.2786 2.3281 1.5023 1.5023 0.7505 0.7505 0.6289 0.6289 0.5160 0.1169 0.3435 0.3099 0.3099 0.2512 0.2044 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.15143047 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403268.72628341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.85813974 PAW double counting = 62076.99648226 -60454.15368229 entropy T*S EENTRO = -0.01624088 eigenvalues EBANDS = -2405.37494529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.41812813 eV energy without entropy = -398.40188726 energy(sigma->0) = -398.41271451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12616 total energy-change (2. order) :-0.4482390E+01 (-0.1398206E+00) number of electron 674.0000010 magnetization 27.4302786 augmentation part 200.1164868 magnetization 17.8225787 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.213388 electrons x Angstroem Tr[quadrupol] -14399.919628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001332 eV added-field ion interaction 10.707234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48452E+00 rms(broyden)= 0.48451E+00 rms(prec ) = 0.50938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9132 4.2821 2.3743 1.6216 1.6216 0.8174 0.8174 0.6308 0.6308 0.5159 0.5159 0.1169 0.3201 0.3012 0.3012 0.2548 0.2011 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.35820577 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403298.90048207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.50985070 PAW double counting = 61991.40916970 -60367.84819796 entropy T*S EENTRO = -0.01420713 eigenvalues EBANDS = -2367.26182856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.90051828 eV energy without entropy = -402.88631115 energy(sigma->0) = -402.89578257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13169 total energy-change (2. order) :-0.4007835E+01 (-0.1628367E+00) number of electron 674.0000010 magnetization 22.6361740 augmentation part 199.9522456 magnetization 15.3490036 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.035151 electrons x Angstroem Tr[quadrupol] -14402.514471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -1.239388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49457E+00 rms(broyden)= 0.49455E+00 rms(prec ) = 0.52469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9246 4.8619 2.4146 1.6768 1.6768 0.8533 0.8533 0.6294 0.6294 0.5537 0.5537 0.1169 0.3266 0.3004 0.3004 0.2627 0.2308 0.2050 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.41287907 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403339.06824595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.40347163 PAW double counting = 61892.36499543 -60268.12825914 entropy T*S EENTRO = -0.02480812 eigenvalues EBANDS = -2316.71535716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.90835298 eV energy without entropy = -406.88354486 energy(sigma->0) = -406.90008360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12360 total energy-change (2. order) :-0.1971467E+01 (-0.8655648E-01) number of electron 674.0000010 magnetization 21.8134375 augmentation part 199.9051416 magnetization 16.7700960 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.209776 electrons x Angstroem Tr[quadrupol] -14404.523851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001287 eV added-field ion interaction -14.907256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51739E+00 rms(broyden)= 0.51738E+00 rms(prec ) = 0.53181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8797 4.8226 2.4021 1.6655 1.6655 0.8576 0.8576 0.6294 0.6294 0.5563 0.5563 0.1169 0.3284 0.3027 0.3027 0.2611 0.2380 0.2040 0.1978 0.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.74376062 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403368.87811302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84585684 PAW double counting = 61820.91307003 -60196.45491255 entropy T*S EENTRO = -0.02925215 eigenvalues EBANDS = -2273.86720127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.87982025 eV energy without entropy = -408.85056809 energy(sigma->0) = -408.87006953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.3476577E+00 (-0.4107172E-02) number of electron 674.0000010 magnetization 23.1627163 augmentation part 199.8970547 magnetization 18.5341508 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.278322 electrons x Angstroem Tr[quadrupol] -14405.142086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002266 eV added-field ion interaction -12.304629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50307E+00 rms(broyden)= 0.50307E+00 rms(prec ) = 0.51915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8810 4.8041 2.3529 1.6397 1.6397 0.8430 0.8843 0.8843 0.6287 0.6287 0.5743 0.5743 0.1169 0.3354 0.3010 0.3010 0.2918 0.2504 0.2038 0.1986 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.34540874 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403372.43658445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.52623275 PAW double counting = 61810.36203655 -60185.91509515 entropy T*S EENTRO = -0.02720586 eigenvalues EBANDS = -2272.92924178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.22747795 eV energy without entropy = -409.20027208 energy(sigma->0) = -409.21840933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10370 total energy-change (2. order) : 0.3643397E+00 (-0.3994728E-02) number of electron 674.0000010 magnetization 25.3162757 augmentation part 199.9171789 magnetization 19.8782265 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.241213 electrons x Angstroem Tr[quadrupol] -14404.595571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001702 eV added-field ion interaction -7.785253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49496E+00 rms(broyden)= 0.49496E+00 rms(prec ) = 0.52046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9075 4.8085 2.3314 1.8686 1.6277 1.6277 0.9047 0.9047 0.6278 0.6278 0.5894 0.5894 0.1169 0.3648 0.3648 0.3049 0.3049 0.2688 0.2549 0.2027 0.1989 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.86534866 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403364.97224259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85827453 PAW double counting = 61829.68489508 -60205.27524853 entropy T*S EENTRO = -0.03102208 eigenvalues EBANDS = -2284.84011456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.86313823 eV energy without entropy = -408.83211615 energy(sigma->0) = -408.85279754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11223 total energy-change (2. order) : 0.4304108E+00 (-0.7946403E-02) number of electron 674.0000010 magnetization 30.3119713 augmentation part 199.9429174 magnetization 23.5095632 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.194475 electrons x Angstroem Tr[quadrupol] -14403.816249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001106 eV added-field ion interaction -3.375575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44618E+00 rms(broyden)= 0.44617E+00 rms(prec ) = 0.47822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0343 5.2716 4.1677 2.3227 1.6419 1.6419 1.0128 1.0128 0.6272 0.6272 0.6964 0.6964 0.5252 0.1169 0.3928 0.3162 0.3041 0.3041 0.2603 0.2508 0.2030 0.1986 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.27562196 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403355.46837511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30950534 PAW double counting = 61854.63742658 -60230.26787948 entropy T*S EENTRO = -0.02602335 eigenvalues EBANDS = -2298.73997466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.43272746 eV energy without entropy = -408.40670411 energy(sigma->0) = -408.42405301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13336 total energy-change (2. order) : 0.1927377E+00 (-0.2532383E-01) number of electron 674.0000010 magnetization 33.4322037 augmentation part 199.9440586 magnetization 24.2187604 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.153508 electrons x Angstroem Tr[quadrupol] -14402.901343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000689 eV added-field ion interaction -2.206488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49138E+00 rms(broyden)= 0.49136E+00 rms(prec ) = 0.50205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0873 6.0200 5.2311 2.3498 1.6108 1.6108 1.0727 1.0727 0.6274 0.6274 0.6894 0.6894 0.5008 0.5008 0.1169 0.3337 0.3088 0.2945 0.2945 0.2505 0.2394 0.2029 0.1986 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44512660 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403349.66178793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.97306901 PAW double counting = 61898.18465117 -60273.82200998 entropy T*S EENTRO = -0.01077546 eigenvalues EBANDS = -2306.19523444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.23998977 eV energy without entropy = -408.22921430 energy(sigma->0) = -408.23639794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11143 total energy-change (2. order) : 0.3086466E+00 (-0.6715309E-02) number of electron 674.0000010 magnetization 26.1016477 augmentation part 199.9490562 magnetization 16.1069953 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.105767 electrons x Angstroem Tr[quadrupol] -14402.060750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000327 eV added-field ion interaction -1.204695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60352E+00 rms(broyden)= 0.60352E+00 rms(prec ) = 0.60888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9861 6.2143 2.8604 2.2815 1.6831 1.6831 0.7925 1.0474 1.0474 0.6275 0.6275 0.7079 0.7079 0.5324 0.4364 0.1169 0.3376 0.3054 0.2970 0.2970 0.2507 0.2461 0.2029 0.1986 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44728125 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403340.40872668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51508250 PAW double counting = 61921.89736974 -60297.58156787 entropy T*S EENTRO = -0.00802239 eigenvalues EBANDS = -2316.63973101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.93134321 eV energy without entropy = -407.92332082 energy(sigma->0) = -407.92866908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13187 total energy-change (2. order) :-0.1294644E+01 (-0.2967651E-01) number of electron 674.0000010 magnetization 17.4797068 augmentation part 199.9334866 magnetization 9.6828761 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.268554 electrons x Angstroem Tr[quadrupol] -14404.821434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002110 eV added-field ion interaction -3.058854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50146E+00 rms(broyden)= 0.50145E+00 rms(prec ) = 0.51767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 10.4348 2.0166 2.0166 2.1650 1.8008 1.8008 1.0840 1.0840 0.6277 0.6277 0.7245 0.7245 0.5675 0.5675 0.1169 0.3603 0.3143 0.3017 0.3017 0.2538 0.2503 0.2029 0.1991 0.1991 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59133944 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403370.57144126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93707404 PAW double counting = 61865.09070391 -60240.72840592 entropy T*S EENTRO = -0.01693892 eigenvalues EBANDS = -2284.37528941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.22598686 eV energy without entropy = -409.20904794 energy(sigma->0) = -409.22034055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14663 total energy-change (2. order) :-0.6939451E+00 (-0.5877500E-01) number of electron 674.0000010 magnetization 11.8183441 augmentation part 199.9028157 magnetization 8.0730428 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.491191 electrons x Angstroem Tr[quadrupol] -14407.533629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007058 eV added-field ion interaction -27.577649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60423E+00 rms(broyden)= 0.60420E+00 rms(prec ) = 0.61074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 13.4223 2.2595 2.2595 2.1199 1.8790 1.8790 1.0962 1.0962 0.6277 0.6277 0.7273 0.7273 0.5777 0.5777 0.1169 0.3498 0.3498 0.3037 0.2978 0.2978 0.2536 0.2495 0.2030 0.1987 0.1650 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.06759603 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403404.46302691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07564225 PAW double counting = 61808.27415085 -60184.20759931 entropy T*S EENTRO = -0.02381641 eigenvalues EBANDS = -2225.48984973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91993198 eV energy without entropy = -409.89611557 energy(sigma->0) = -409.91199318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12516 total energy-change (2. order) :-0.1213951E+01 (-0.1689739E-01) number of electron 674.0000010 magnetization 5.9027319 augmentation part 199.8926512 magnetization 4.1648687 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.612151 electrons x Angstroem Tr[quadrupol] -14409.034915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010963 eV added-field ion interaction -23.410331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54172E+00 rms(broyden)= 0.54170E+00 rms(prec ) = 0.56431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3001 15.2573 2.3065 2.3065 2.1247 1.9039 1.9039 1.0931 1.0931 0.6277 0.6277 0.7072 0.7072 0.5944 0.5944 0.1169 0.3490 0.3490 0.3068 0.3008 0.3008 0.2737 0.2533 0.2494 0.2029 0.1986 0.1649 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.23100948 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403407.73249551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71338276 PAW double counting = 61793.58300806 -60169.91624570 entropy T*S EENTRO = 0.00640980 eigenvalues EBANDS = -2225.86592284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13388269 eV energy without entropy = -411.14029250 energy(sigma->0) = -411.13601929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11812 total energy-change (2. order) :-0.5105285E+00 (-0.1271785E-01) number of electron 674.0000010 magnetization 5.4737979 augmentation part 199.9162186 magnetization 4.4987292 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.702215 electrons x Angstroem Tr[quadrupol] -14410.696472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014426 eV added-field ion interaction -20.569185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29903E+00 rms(broyden)= 0.29903E+00 rms(prec ) = 0.32774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 15.3515 2.3089 2.3089 2.1166 1.9028 1.9028 1.0940 1.0940 0.6277 0.6277 0.7078 0.7078 0.6004 0.6004 0.1169 0.3456 0.3456 0.3042 0.2908 0.2908 0.2311 0.2311 0.2539 0.2489 0.2030 0.1988 0.1650 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.06869259 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403414.01380055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10332643 PAW double counting = 61763.20523045 -60139.73588480 entropy T*S EENTRO = 0.01227762 eigenvalues EBANDS = -2222.13122424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.64441124 eV energy without entropy = -411.65668886 energy(sigma->0) = -411.64850378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) : 0.3088529E-01 (-0.1020650E-02) number of electron 674.0000010 magnetization 6.1175864 augmentation part 199.9276472 magnetization 5.2235307 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.699441 electrons x Angstroem Tr[quadrupol] -14410.837326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014312 eV added-field ion interaction -18.401045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26118E+00 rms(broyden)= 0.26117E+00 rms(prec ) = 0.28199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 15.9253 2.4456 2.4456 1.9790 1.9509 1.9509 1.0907 1.0907 0.6858 0.6858 0.6278 0.6278 0.7141 0.7141 0.5973 0.5973 0.1169 0.3877 0.3805 0.3071 0.3032 0.3032 0.2650 0.2533 0.2483 0.2030 0.1987 0.1649 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.23694605 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403411.52837714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10652238 PAW double counting = 61763.66832834 -60140.29058047 entropy T*S EENTRO = 0.00963691 eigenvalues EBANDS = -2226.66297328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.61352595 eV energy without entropy = -411.62316286 energy(sigma->0) = -411.61673825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10589 total energy-change (2. order) :-0.1338745E+00 (-0.1375586E-02) number of electron 674.0000010 magnetization 5.0520805 augmentation part 199.9631440 magnetization 4.1315483 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.652255 electrons x Angstroem Tr[quadrupol] -14410.336149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012446 eV added-field ion interaction -15.213582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27898E+00 rms(broyden)= 0.27898E+00 rms(prec ) = 0.30157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 18.5040 2.3897 2.3897 2.1556 2.1556 1.7153 1.1666 1.1666 0.9548 0.9548 0.6278 0.6278 0.6565 0.6565 0.5827 0.5827 0.4907 0.1169 0.3735 0.3084 0.3054 0.3054 0.2857 0.2538 0.2489 0.1649 0.2030 0.1873 0.1986 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.42627497 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403396.37196754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89187254 PAW double counting = 61787.11052781 -60164.09672107 entropy T*S EENTRO = 0.01206839 eigenvalues EBANDS = -2244.56642681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.74740045 eV energy without entropy = -411.75946884 energy(sigma->0) = -411.75142325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11763 total energy-change (2. order) :-0.3403696E+00 (-0.3148417E-02) number of electron 674.0000010 magnetization 2.9018299 augmentation part 200.0342016 magnetization 2.1504026 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.604186 electrons x Angstroem Tr[quadrupol] -14409.016614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010679 eV added-field ion interaction -32.119038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21468E+00 rms(broyden)= 0.21468E+00 rms(prec ) = 0.24523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 20.9508 2.3886 2.3886 2.1764 2.1764 1.5964 1.3881 1.3881 1.0174 1.0174 0.6278 0.6278 0.6412 0.6412 0.5525 0.5525 0.5328 0.4333 0.1169 0.3559 0.3088 0.3042 0.3042 0.2683 0.2537 0.2482 0.2030 0.1987 0.1649 0.1876 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.52258598 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403368.36172747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33284252 PAW double counting = 61816.58620215 -60194.27751377 entropy T*S EENTRO = 0.00689897 eigenvalues EBANDS = -2254.74402966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.08777003 eV energy without entropy = -412.09466900 energy(sigma->0) = -412.09006969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11495 total energy-change (2. order) :-0.3302923E+00 (-0.2706236E-02) number of electron 674.0000010 magnetization 2.4991150 augmentation part 200.0799234 magnetization 2.1443261 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.579356 electrons x Angstroem Tr[quadrupol] -14408.648871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009820 eV added-field ion interaction -37.713391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11644E+00 rms(broyden)= 0.11643E+00 rms(prec ) = 0.12542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 21.5323 2.4031 2.4031 2.2046 2.2046 1.5653 1.5653 1.5300 1.0921 1.0921 0.6278 0.6278 0.6747 0.6747 0.6071 0.5236 0.5236 0.4920 0.1169 0.3893 0.3289 0.3096 0.3053 0.3053 0.2613 0.2505 0.2497 0.2030 0.1987 0.1875 0.1649 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.92909317 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403351.65134753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84575731 PAW double counting = 61812.63718978 -60190.65160069 entropy T*S EENTRO = 0.00030180 eigenvalues EBANDS = -2265.37442746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.41806236 eV energy without entropy = -412.41836416 energy(sigma->0) = -412.41816296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11047 total energy-change (2. order) :-0.3412266E+00 (-0.1596986E-02) number of electron 674.0000010 magnetization 2.0150200 augmentation part 200.1091119 magnetization 1.7507111 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.513421 electrons x Angstroem Tr[quadrupol] -14407.875095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007712 eV added-field ion interaction -36.485025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11404E+00 rms(broyden)= 0.11404E+00 rms(prec ) = 0.13273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 21.9838 2.5834 2.5834 2.1236 2.1236 1.6670 1.6670 1.4907 1.1147 1.1147 0.6277 0.6277 0.7037 0.7037 0.5936 0.5325 0.5325 0.4963 0.4963 0.1169 0.3644 0.3254 0.3023 0.3023 0.3049 0.2547 0.2547 0.2473 0.2030 0.1987 0.1649 0.1876 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.15956717 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403329.00732328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39680485 PAW double counting = 61812.24198920 -60190.40270619 entropy T*S EENTRO = -0.00018051 eigenvalues EBANDS = -2288.99441143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.75928894 eV energy without entropy = -412.75910843 energy(sigma->0) = -412.75922877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10886 total energy-change (2. order) :-0.1014965E+00 (-0.1168040E-02) number of electron 674.0000010 magnetization 1.6116948 augmentation part 200.1256001 magnetization 1.4444889 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.455519 electrons x Angstroem Tr[quadrupol] -14407.077842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006070 eV added-field ion interaction -32.370356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80067E-01 rms(broyden)= 0.80065E-01 rms(prec ) = 0.93273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4305 22.3954 2.7669 2.7669 2.0968 2.0968 1.6905 1.6905 1.5607 1.1100 1.1100 0.6277 0.6277 0.7602 0.7602 0.6251 0.6251 0.5307 0.5307 0.5179 0.1169 0.4048 0.3480 0.3073 0.3073 0.3006 0.2837 0.2548 0.2502 0.2470 0.2030 0.1987 0.1876 0.1649 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.27587754 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403305.64701775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17938665 PAW double counting = 61818.04693232 -60196.36093435 entropy T*S EENTRO = -0.00154536 eigenvalues EBANDS = -2316.20045576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.86078546 eV energy without entropy = -412.85924010 energy(sigma->0) = -412.86027034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11134 total energy-change (2. order) :-0.1419464E+00 (-0.9921484E-03) number of electron 674.0000010 magnetization 1.4574524 augmentation part 200.1363922 magnetization 1.3614691 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.405651 electrons x Angstroem Tr[quadrupol] -14406.223283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004814 eV added-field ion interaction -27.616295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72964E-01 rms(broyden)= 0.72962E-01 rms(prec ) = 0.78810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 22.5043 2.7946 2.7946 2.0921 2.0921 1.7069 1.7069 1.6693 1.0941 1.0941 0.6277 0.6277 0.7491 0.7491 0.7057 0.7057 0.5417 0.5417 0.4702 0.4702 0.1169 0.3561 0.3135 0.3135 0.2992 0.2992 0.2577 0.2524 0.2479 0.1649 0.2030 0.1876 0.1987 0.2004 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.03119436 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403280.79076103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93069938 PAW double counting = 61821.43322043 -60199.82505515 entropy T*S EENTRO = -0.00185643 eigenvalues EBANDS = -2345.62714466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.00273184 eV energy without entropy = -413.00087541 energy(sigma->0) = -413.00211303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11132 total energy-change (2. order) :-0.9108245E-01 (-0.7767692E-03) number of electron 674.0000010 magnetization 1.5524904 augmentation part 200.1460274 magnetization 1.4773069 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.356927 electrons x Angstroem Tr[quadrupol] -14405.347239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003727 eV added-field ion interaction -23.234307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57739E-01 rms(broyden)= 0.57737E-01 rms(prec ) = 0.60596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 22.5133 2.7904 2.7904 2.0807 2.0807 1.8406 1.6924 1.6924 1.0728 1.0728 1.0327 0.6277 0.6277 0.7371 0.7371 0.6109 0.6109 0.5717 0.4870 0.4870 0.1169 0.4082 0.3552 0.3136 0.3023 0.3023 0.2935 0.2545 0.2519 0.2473 0.2030 0.1987 0.1876 0.1649 0.1738 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.41426929 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403256.77186468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75114973 PAW double counting = 61822.55585657 -60200.96565431 entropy T*S EENTRO = -0.00226291 eigenvalues EBANDS = -2373.92227923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.09381429 eV energy without entropy = -413.09155137 energy(sigma->0) = -413.09305998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11133 total energy-change (2. order) :-0.5111663E-01 (-0.6152986E-03) number of electron 674.0000010 magnetization 1.3548416 augmentation part 200.1530584 magnetization 1.2456445 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.316290 electrons x Angstroem Tr[quadrupol] -14404.616444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002927 eV added-field ion interaction -19.645294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57993E-01 rms(broyden)= 0.57992E-01 rms(prec ) = 0.60982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 22.6202 2.9959 2.9959 2.0908 2.0908 2.1921 1.6082 1.6082 1.4283 1.0868 1.0868 0.7774 0.7774 0.6277 0.6277 0.6465 0.6465 0.5261 0.5261 0.4881 0.4881 0.1169 0.3674 0.3259 0.3089 0.3022 0.3022 0.2736 0.2548 0.2512 0.2469 0.2030 0.1987 0.1876 0.1649 0.1732 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.00408294 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403238.03919471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64636894 PAW double counting = 61822.89147218 -60201.27781550 entropy T*S EENTRO = -0.00165482 eigenvalues EBANDS = -2396.21516120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.14493092 eV energy without entropy = -413.14327610 energy(sigma->0) = -413.14437931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12342 total energy-change (2. order) :-0.9402500E-01 (-0.1513785E-02) number of electron 674.0000010 magnetization 0.7163419 augmentation part 200.1637975 magnetization 0.6026914 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.239241 electrons x Angstroem Tr[quadrupol] -14403.227590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001674 eV added-field ion interaction -13.432084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56726E-01 rms(broyden)= 0.56725E-01 rms(prec ) = 0.61605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 22.8011 3.1390 3.1390 2.5263 2.1209 2.1209 1.6285 1.6285 1.5827 1.1331 1.1331 0.7934 0.7934 0.6277 0.6277 0.6224 0.6224 0.5821 0.5821 0.5154 0.5154 0.4466 0.1169 0.3600 0.3202 0.3081 0.3017 0.3017 0.2686 0.2542 0.2503 0.2455 0.2030 0.1987 0.1876 0.1649 0.1732 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.21854482 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403203.89707792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45427536 PAW double counting = 61825.80443571 -60204.17379547 entropy T*S EENTRO = -0.00152868 eigenvalues EBANDS = -2436.49078100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.23895591 eV energy without entropy = -413.23742723 energy(sigma->0) = -413.23844635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12043 total energy-change (2. order) :-0.7998175E-01 (-0.1016833E-02) number of electron 674.0000010 magnetization 0.3019048 augmentation part 200.1719394 magnetization 0.2720219 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.182607 electrons x Angstroem Tr[quadrupol] -14402.147405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000976 eV added-field ion interaction -7.528202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39760E-01 rms(broyden)= 0.39759E-01 rms(prec ) = 0.41568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 22.7709 5.5708 2.6127 2.6127 2.1294 2.1294 1.6566 1.6566 1.6866 1.1575 1.1575 0.8080 0.8080 0.6277 0.6277 0.7377 0.6293 0.6293 0.5637 0.5637 0.5049 0.5049 0.1169 0.3722 0.3422 0.3117 0.3036 0.3036 0.2986 0.2667 0.2526 0.2513 0.2450 0.2030 0.1987 0.1876 0.1649 0.1732 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.12312570 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403175.72002606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29079747 PAW double counting = 61830.13734087 -60208.51926296 entropy T*S EENTRO = -0.00206504 eigenvalues EBANDS = -2470.47581890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.31893767 eV energy without entropy = -413.31687262 energy(sigma->0) = -413.31824932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12025 total energy-change (2. order) :-0.9834685E-01 (-0.9976403E-03) number of electron 674.0000010 magnetization 0.2311859 augmentation part 200.1745027 magnetization 0.2378575 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.145088 electrons x Angstroem Tr[quadrupol] -14401.040040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000616 eV added-field ion interaction -4.682769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37985E-01 rms(broyden)= 0.37984E-01 rms(prec ) = 0.43124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 22.7261 6.9412 2.7050 2.7050 2.1293 2.1293 1.7077 1.6485 1.6485 1.1212 1.1212 0.8697 0.8697 0.6277 0.6277 0.7210 0.7210 0.6446 0.6446 0.5369 0.5024 0.5024 0.4501 0.1169 0.3607 0.3358 0.3081 0.3033 0.3033 0.2893 0.2595 0.2538 0.2503 0.2450 0.2030 0.1987 0.1876 0.1649 0.1732 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.96891832 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403151.79759968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15208335 PAW double counting = 61834.62678352 -60212.95997241 entropy T*S EENTRO = -0.00202287 eigenvalues EBANDS = -2497.25244601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.41728452 eV energy without entropy = -413.41526165 energy(sigma->0) = -413.41661023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11118 total energy-change (2. order) :-0.4942576E-01 (-0.3225256E-03) number of electron 674.0000010 magnetization -0.0500203 augmentation part 200.1715977 magnetization -0.0502958 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.144363 electrons x Angstroem Tr[quadrupol] -14400.711218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000610 eV added-field ion interaction -4.228654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22915E-01 rms(broyden)= 0.22914E-01 rms(prec ) = 0.25711E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 23.0115 8.0544 2.7554 2.7554 2.1294 2.1294 1.8353 1.6490 1.6490 1.1132 1.1132 1.0724 1.0724 0.6277 0.6277 0.7547 0.7547 0.5879 0.5879 0.5636 0.5636 0.5058 0.5058 0.1169 0.3860 0.3579 0.3160 0.3030 0.3030 0.3044 0.2753 0.2557 0.2531 0.2493 0.2442 0.2030 0.1987 0.1876 0.1649 0.1732 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.42303951 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403146.15295928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11549140 PAW double counting = 61834.94262247 -60213.21122531 entropy T*S EENTRO = -0.00184511 eigenvalues EBANDS = -2503.42880520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46671028 eV energy without entropy = -413.46486517 energy(sigma->0) = -413.46609524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10764 total energy-change (2. order) :-0.3432327E-01 (-0.1389297E-03) number of electron 674.0000010 magnetization -0.2613243 augmentation part 200.1679547 magnetization -0.2161763 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.158917 electrons x Angstroem Tr[quadrupol] -14400.733533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000739 eV added-field ion interaction -4.654965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19985E-01 rms(broyden)= 0.19985E-01 rms(prec ) = 0.21039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 23.1879 8.4942 2.7840 2.7840 2.1278 2.1278 1.9507 1.6425 1.6425 1.2358 1.2358 1.1021 1.1021 0.6277 0.6277 0.7681 0.7681 0.6197 0.6197 0.5586 0.5586 0.4944 0.4944 0.5013 0.1169 0.3706 0.3467 0.3087 0.3087 0.3021 0.3021 0.2733 0.2537 0.2526 0.2479 0.2447 0.2030 0.1987 0.1876 0.1649 0.1732 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.99659979 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403147.84566227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10287997 PAW double counting = 61834.02970630 -60212.27159536 entropy T*S EENTRO = -0.00167959 eigenvalues EBANDS = -2501.35825364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50103355 eV energy without entropy = -413.49935396 energy(sigma->0) = -413.50047368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.2825990E-01 (-0.9633950E-04) number of electron 674.0000010 magnetization -0.1678125 augmentation part 200.1661742 magnetization -0.0827324 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.173854 electrons x Angstroem Tr[quadrupol] -14400.779250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000884 eV added-field ion interaction -5.092518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22579E-01 rms(broyden)= 0.22579E-01 rms(prec ) = 0.23166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 23.1498 9.1718 2.8601 2.8601 2.1314 2.1314 2.1525 1.6718 1.6718 1.4012 1.4012 1.1424 1.1424 0.6277 0.6277 0.7603 0.7603 0.6896 0.6896 0.5778 0.5522 0.5522 0.5027 0.5027 0.1169 0.3906 0.3662 0.3305 0.3207 0.3019 0.3019 0.3005 0.2698 0.2548 0.2511 0.2480 0.2438 0.2030 0.1987 0.1876 0.1649 0.1732 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.55890127 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403149.92839130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09274476 PAW double counting = 61834.91189278 -60213.16108651 entropy T*S EENTRO = -0.00154097 eigenvalues EBANDS = -2498.84878473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52929345 eV energy without entropy = -413.52775247 energy(sigma->0) = -413.52877979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11279 total energy-change (2. order) :-0.3905609E-01 (-0.1052100E-03) number of electron 674.0000010 magnetization -0.0932637 augmentation part 200.1639396 magnetization -0.0266711 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.187223 electrons x Angstroem Tr[quadrupol] -14400.724584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001025 eV added-field ion interaction -6.042704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12867E-01 rms(broyden)= 0.12867E-01 rms(prec ) = 0.13549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5210 23.1584 10.2516 3.0010 3.0010 2.1314 2.1314 2.3159 1.6600 1.6600 1.5289 1.5289 1.1138 1.1138 0.8080 0.8080 0.6277 0.6277 0.7265 0.7265 0.5872 0.5872 0.5370 0.5370 0.5006 0.5006 0.1169 0.3792 0.3590 0.3282 0.3038 0.3038 0.3021 0.3021 0.2698 0.2544 0.2513 0.2472 0.2442 0.2030 0.1987 0.1876 0.1649 0.1732 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.60857382 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403151.70318884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07714835 PAW double counting = 61838.24755256 -60216.51384709 entropy T*S EENTRO = -0.00157151 eigenvalues EBANDS = -2496.12998808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56834953 eV energy without entropy = -413.56677802 energy(sigma->0) = -413.56782570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10889 total energy-change (2. order) :-0.4089440E-01 (-0.4428177E-04) number of electron 674.0000010 magnetization -0.1180864 augmentation part 200.1605214 magnetization -0.0743996 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.196676 electrons x Angstroem Tr[quadrupol] -14400.704039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001132 eV added-field ion interaction -6.347799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93328E-02 rms(broyden)= 0.93324E-02 rms(prec ) = 0.10419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5384 23.4525 10.2824 1.9897 1.9897 2.4497 2.4497 1.9101 1.5669 1.5669 1.4947 1.0271 1.0271 0.7952 0.7952 0.5798 0.5798 0.6281 0.5702 0.5702 0.4796 0.4796 0.3852 0.1441 0.3639 0.3329 0.3329 0.1667 0.1730 0.1872 0.1962 0.1962 0.2045 0.3116 0.2988 0.2929 0.2699 0.2536 0.2451 0.2506 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.30337323 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403152.90074701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04894483 PAW double counting = 61839.55287324 -60217.82536653 entropy T*S EENTRO = -0.00166130 eigenvalues EBANDS = -2494.63363165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.60924394 eV energy without entropy = -413.60758263 energy(sigma->0) = -413.60869017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9761 total energy-change (2. order) :-0.1212927E-01 (-0.1550688E-04) number of electron 674.0000010 magnetization -0.1183987 augmentation part 200.1572578 magnetization -0.0760084 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.207859 electrons x Angstroem Tr[quadrupol] -14400.761058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001264 eV added-field ion interaction -7.328924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83398E-02 rms(broyden)= 0.83394E-02 rms(prec ) = 0.94415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 23.3792 10.7901 2.6677 2.0087 2.0087 2.2460 2.2460 1.5574 1.5574 1.1832 1.1122 1.1122 0.9313 0.9313 0.5971 0.5971 0.6601 0.6601 0.6430 0.5233 0.5233 0.4185 0.1457 0.3653 0.3430 0.3430 0.1667 0.1730 0.1875 0.1982 0.1982 0.2043 0.3233 0.3022 0.2930 0.2831 0.2697 0.2453 0.2531 0.2483 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.32211597 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403155.78824916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.04940640 PAW double counting = 61838.34839614 -60216.60347339 entropy T*S EENTRO = -0.00171597 eigenvalues EBANDS = -2490.79482446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62137321 eV energy without entropy = -413.61965724 energy(sigma->0) = -413.62080122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9570 total energy-change (2. order) :-0.2007660E-01 (-0.1117136E-04) number of electron 674.0000010 magnetization -0.0777677 augmentation part 200.1556032 magnetization -0.0406854 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.216954 electrons x Angstroem Tr[quadrupol] -14400.827525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001377 eV added-field ion interaction -7.649607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80185E-02 rms(broyden)= 0.80183E-02 rms(prec ) = 0.88828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5383 23.2341 11.1428 2.9188 2.0136 2.0136 2.2678 2.2678 1.5650 1.5650 1.3291 1.3291 1.0709 1.0709 0.8390 0.6192 0.6192 0.6783 0.6783 0.6606 0.5240 0.5240 0.4880 0.4036 0.3619 0.3441 0.3441 0.1480 0.3185 0.1667 0.1731 0.1876 0.2012 0.2012 0.2064 0.3020 0.2877 0.2771 0.2680 0.2530 0.2455 0.2492 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.00131922 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403157.90295338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03698992 PAW double counting = 61837.04275311 -60215.29647975 entropy T*S EENTRO = -0.00175755 eigenvalues EBANDS = -2488.36829263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64144981 eV energy without entropy = -413.63969226 energy(sigma->0) = -413.64086396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9295 total energy-change (2. order) :-0.1014077E-01 (-0.7721770E-05) number of electron 674.0000010 magnetization -0.0339354 augmentation part 200.1551756 magnetization -0.0082978 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.223109 electrons x Angstroem Tr[quadrupol] -14400.423038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001456 eV added-field ion interaction -16.520382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55858E-02 rms(broyden)= 0.55856E-02 rms(prec ) = 0.62699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5405 23.1419 11.4498 3.1896 2.0155 2.0155 2.3337 2.3337 1.5748 1.5748 1.5364 1.5364 1.1049 1.1049 0.6251 0.6251 0.7256 0.7256 0.7214 0.7214 0.5735 0.5353 0.5353 0.4143 0.1486 0.3658 0.3466 0.3466 0.3398 0.1667 0.1731 0.1876 0.2015 0.2015 0.2069 0.3149 0.3005 0.2864 0.2742 0.2682 0.2527 0.2458 0.2491 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.13046499 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403159.38316689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03193265 PAW double counting = 61835.48198489 -60213.73223661 entropy T*S EENTRO = -0.00177375 eigenvalues EBANDS = -2478.02576712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.65159058 eV energy without entropy = -413.64981683 energy(sigma->0) = -413.65099933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8906 total energy-change (2. order) :-0.5328833E-02 (-0.6752015E-05) number of electron 674.0000010 magnetization -0.0209912 augmentation part 200.1555003 magnetization -0.0075987 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.231897 electrons x Angstroem Tr[quadrupol] -14400.271528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001573 eV added-field ion interaction -20.630540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55203E-02 rms(broyden)= 0.55200E-02 rms(prec ) = 0.77516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5391 23.1148 11.6578 3.6548 2.0151 2.0151 2.3421 2.3421 1.6692 1.6692 1.5573 1.5573 1.1189 1.1189 0.8136 0.8136 0.6267 0.6267 0.6493 0.6493 0.5900 0.5900 0.5330 0.5330 0.3923 0.1451 0.3682 0.3426 0.3426 0.1667 0.1730 0.1874 0.1959 0.1959 0.2029 0.3167 0.3167 0.2913 0.2913 0.2699 0.2699 0.2451 0.2527 0.2489 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.02019073 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403160.52326556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02878378 PAW double counting = 61833.75640090 -60212.00397868 entropy T*S EENTRO = -0.00178165 eigenvalues EBANDS = -2472.78024019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.65691941 eV energy without entropy = -413.65513776 energy(sigma->0) = -413.65632553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7627 total energy-change (2. order) :-0.2015547E-02 (-0.2711735E-05) number of electron 674.0000010 magnetization -0.0217786 augmentation part 200.1553402 magnetization -0.0127194 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.237131 electrons x Angstroem Tr[quadrupol] -14400.232185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001645 eV added-field ion interaction -22.511255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42593E-02 rms(broyden)= 0.42591E-02 rms(prec ) = 0.60798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 15.3673 11.4874 3.1979 2.5771 1.9854 1.9854 1.8689 1.5721 1.4017 1.4017 1.1308 0.9027 0.9027 0.6996 0.6650 0.6650 0.5779 0.5779 0.5951 0.4484 0.4053 0.1410 0.3693 0.3592 0.1663 0.1730 0.1874 0.1945 0.1945 0.3271 0.3012 0.3012 0.3004 0.2782 0.2678 0.2408 0.2624 0.2449 0.2475 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.13940317 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403161.52910688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02866841 PAW double counting = 61832.94262104 -60211.19024989 entropy T*S EENTRO = -0.00178233 eigenvalues EBANDS = -2469.89545974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.65893496 eV energy without entropy = -413.65715263 energy(sigma->0) = -413.65834085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6351 total energy-change (2. order) : 0.1090707E-03 (-0.1044550E-05) number of electron 674.0000010 magnetization -0.0356143 augmentation part 200.1555552 magnetization -0.0257008 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.236328 electrons x Angstroem Tr[quadrupol] -14400.204846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001634 eV added-field ion interaction -23.140097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20117E-02 rms(broyden)= 0.20112E-02 rms(prec ) = 0.23665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 15.3434 11.4655 3.7719 2.7048 2.0065 2.0065 1.9587 1.7122 1.3666 1.3666 1.1908 0.8881 0.8881 0.7141 0.7141 0.7281 0.7104 0.5752 0.5752 0.5792 0.4529 0.1104 0.3774 0.3774 0.3526 0.1664 0.1721 0.1738 0.1868 0.1980 0.3220 0.2964 0.2964 0.2989 0.2771 0.2685 0.2403 0.2523 0.2445 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.51057270 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403161.51298354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02934096 PAW double counting = 61833.09671424 -60211.34481869 entropy T*S EENTRO = -0.00176832 eigenvalues EBANDS = -2469.28285449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.65882589 eV energy without entropy = -413.65705757 energy(sigma->0) = -413.65823645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6721 total energy-change (2. order) :-0.1140952E-02 (-0.1344903E-05) number of electron 674.0000010 magnetization -0.0302039 augmentation part 200.1556623 magnetization -0.0193866 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.241296 electrons x Angstroem Tr[quadrupol] -14400.219755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001703 eV added-field ion interaction -24.346450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23540E-02 rms(broyden)= 0.23537E-02 rms(prec ) = 0.24787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 15.3938 11.5837 4.1241 2.7595 2.0175 2.0175 2.0108 1.7110 1.4063 1.4063 1.1572 1.0524 0.8870 0.8870 0.6841 0.6841 0.6814 0.5705 0.5705 0.5802 0.1136 0.4536 0.4244 0.3763 0.3763 0.3434 0.1664 0.1728 0.1751 0.1865 0.1977 0.3201 0.3028 0.2887 0.2887 0.2742 0.2688 0.2389 0.2526 0.2477 0.2458 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.30415032 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403162.82691041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03075971 PAW double counting = 61832.38073038 -60210.62877779 entropy T*S EENTRO = -0.00176281 eigenvalues EBANDS = -2466.76512749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.65996684 eV energy without entropy = -413.65820403 energy(sigma->0) = -413.65937924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6605 total energy-change (2. order) :-0.6918532E-03 (-0.7694802E-06) number of electron 674.0000010 magnetization -0.0121229 augmentation part 200.1557818 magnetization -0.0037354 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.244443 electrons x Angstroem Tr[quadrupol] -14400.284534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001748 eV added-field ion interaction -23.934670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18584E-02 rms(broyden)= 0.18581E-02 rms(prec ) = 0.19444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 15.6269 11.8534 4.5428 2.7811 2.0044 2.0044 2.0730 1.7067 1.4877 1.4877 1.1810 1.1810 0.8881 0.8881 0.7498 0.7011 0.7011 0.6919 0.5653 0.5653 0.5780 0.4536 0.1158 0.3885 0.3724 0.3724 0.1664 0.1729 0.1751 0.1865 0.1977 0.3294 0.3163 0.3077 0.2931 0.2346 0.2795 0.2675 0.2675 0.2527 0.2479 0.2456 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.71588523 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403163.66425788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03174450 PAW double counting = 61832.15083291 -60210.40006245 entropy T*S EENTRO = -0.00177114 eigenvalues EBANDS = -2466.34000113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.66065869 eV energy without entropy = -413.65888755 energy(sigma->0) = -413.66006831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6528 total energy-change (2. order) :-0.2792747E-03 (-0.5311822E-06) number of electron 674.0000010 magnetization -0.0063087 augmentation part 200.1557788 magnetization -0.0020069 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.246077 electrons x Angstroem Tr[quadrupol] -14400.329256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001772 eV added-field ion interaction -23.360442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11251E-02 rms(broyden)= 0.11246E-02 rms(prec ) = 0.14066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 15.6316 11.8788 5.0084 2.7868 1.9882 1.9882 2.0853 1.7163 1.5247 1.5247 1.2429 1.2429 0.9195 0.9195 0.8552 0.7271 0.6609 0.6609 0.5607 0.5607 0.6079 0.5573 0.4535 0.1134 0.3835 0.3776 0.3543 0.1663 0.1728 0.1745 0.1866 0.1977 0.3240 0.2976 0.2976 0.3002 0.2884 0.2345 0.2694 0.2694 0.2527 0.2477 0.2458 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.29008968 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403164.02161990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03236876 PAW double counting = 61832.24536214 -60210.49515525 entropy T*S EENTRO = -0.00177465 eigenvalues EBANDS = -2466.55718000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.66093797 eV energy without entropy = -413.65916331 energy(sigma->0) = -413.66034642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5050 total energy-change (2. order) :-0.2130108E-03 (-0.2455714E-06) number of electron 674.0000010 magnetization -0.0070428 augmentation part 200.1556467 magnetization -0.0044027 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.247156 electrons x Angstroem Tr[quadrupol] -14400.377874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001787 eV added-field ion interaction -22.725510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86514E-03 rms(broyden)= 0.86446E-03 rms(prec ) = 0.11385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 13.1724 11.9008 5.4407 2.4198 1.7564 1.7564 2.0830 1.7867 1.7867 1.4370 0.9439 0.8267 0.8267 0.7750 0.6335 0.6335 0.6733 0.6733 0.5855 0.4614 0.1185 0.3906 0.3783 0.1664 0.1731 0.1769 0.1861 0.2134 0.3472 0.3271 0.3271 0.3134 0.2948 0.2859 0.2730 0.2682 0.2579 0.2415 0.2483 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.92500646 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403164.37182049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03307122 PAW double counting = 61832.33149765 -60210.58152080 entropy T*S EENTRO = -0.00177673 eigenvalues EBANDS = -2466.84257954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.66115098 eV energy without entropy = -413.65937425 energy(sigma->0) = -413.66055873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6272 total energy-change (2. order) :-0.2461780E-03 (-0.3753568E-06) number of electron 674.0000010 magnetization -0.0061958 augmentation part 200.1555100 magnetization -0.0039044 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.245592 electrons x Angstroem Tr[quadrupol] -14401.065497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001765 eV added-field ion interaction -9.392113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21795E-02 rms(broyden)= 0.21791E-02 rms(prec ) = 0.31736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 13.1954 11.8874 5.4957 2.4314 1.7334 1.7334 2.0682 1.8749 1.8749 1.5708 0.8401 0.8401 0.9474 0.7792 0.6268 0.6268 0.6685 0.6685 0.6195 0.5566 0.0703 0.4627 0.3886 0.1733 0.1662 0.1662 0.3664 0.1869 0.3289 0.3289 0.3179 0.3179 0.2246 0.2953 0.2828 0.2403 0.2449 0.2483 0.2586 0.2693 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.25842568 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403164.79186717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03379552 PAW double counting = 61832.39153996 -60210.64181506 entropy T*S EENTRO = -0.00177214 eigenvalues EBANDS = -2479.75667520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.66139716 eV energy without entropy = -413.65962502 energy(sigma->0) = -413.66080644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3580 total energy-change (2. order) :-0.3336125E-04 (-0.6382234E-07) number of electron 674.0000010 magnetization -0.0043580 augmentation part 200.1555136 magnetization -0.0024503 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.245027 electrons x Angstroem Tr[quadrupol] -14401.403972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001756 eV added-field ion interaction -2.790883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20032E-02 rms(broyden)= 0.20029E-02 rms(prec ) = 0.29592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 13.1378 11.9397 5.4953 1.7657 1.7657 2.4504 1.9159 1.9159 1.9936 1.6938 1.0268 0.8721 0.8721 0.7923 0.7923 0.5951 0.5951 0.6598 0.6598 0.6268 0.0678 0.4666 0.4055 0.3793 0.1665 0.1665 0.1733 0.1869 0.3367 0.3367 0.3285 0.3285 0.2209 0.2954 0.2863 0.2816 0.2404 0.2448 0.2483 0.2585 0.2704 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.85966452 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403164.89016890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03388527 PAW double counting = 61832.43889833 -60210.68940443 entropy T*S EENTRO = -0.00177236 eigenvalues EBANDS = -2486.25950420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.66143052 eV energy without entropy = -413.65965815 energy(sigma->0) = -413.66083973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2716 total energy-change (2. order) :-0.5638845E-05 (-0.1639371E-07) number of electron 674.0000010 magnetization -0.0043580 augmentation part 200.1555136 magnetization -0.0024503 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.245309 electrons x Angstroem Tr[quadrupol] -14401.553803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001760 eV added-field ion interaction 0.133544 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78408751 Ewald energy TEWEN = 353208.89633794 -Hartree energ DENC = -403164.91610234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03384109 PAW double counting = 61832.46380047 -60210.71437793 entropy T*S EENTRO = -0.00177523 eigenvalues EBANDS = -2489.15788099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.66143616 eV energy without entropy = -413.65966093 energy(sigma->0) = -413.66084441 -------------------------------------------------------------------------------------------------------- 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 -73.7999 2 -73.7885 3 -73.7948 4 -73.8019 5 -73.8008 6 -73.8025 7 -73.7994 8 -73.8038 9 -73.8060 10 -73.7899 11 -73.7981 12 -73.7868 13 -73.8021 14 -73.7952 15 -73.8048 16 -73.7954 17 -74.3109 18 -74.3252 19 -74.3073 20 -74.3131 21 -74.3069 22 -74.3225 23 -74.3098 24 -74.3315 25 -74.3156 26 -74.3113 27 -74.3145 28 -74.3093 29 -74.3247 30 -74.3168 31 -74.3167 32 -74.3242 33 -74.3332 34 -74.3087 35 -74.3407 36 -74.3151 37 -74.3067 38 -74.3007 39 -74.3117 40 -74.3120 41 -74.3170 42 -74.3153 43 -74.3187 44 -74.3142 45 -74.3056 46 -74.3152 47 -74.3381 48 -74.3039 49 -73.8110 50 -73.7788 51 -73.8301 52 -73.7996 53 -73.8456 54 -73.7750 55 -73.8141 56 -73.8030 57 -73.7966 58 -73.7991 59 -73.7961 60 -73.8156 61 -73.8098 62 -73.8472 63 -73.7830 64 -73.7988 65 -38.0922 66 -38.5006 67 -39.4828 68 -40.0355 69 -75.3591 70 -76.0503 71 -77.6757 72 -76.8106 73 -95.1989 E-fermi : -0.1476 XC(G=0): -5.1448 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-0.9065 1.00000 300 -0.8745 1.00000 301 -0.6873 1.00000 302 -0.6835 1.00000 303 -0.6810 1.00000 304 -0.6790 1.00000 305 -0.6761 1.00000 306 -0.6753 1.00000 307 -0.6158 1.00000 308 -0.6122 1.00000 309 -0.5255 1.00000 310 -0.4901 1.00000 311 -0.4840 1.00000 312 -0.4804 1.00000 313 -0.4791 1.00000 314 -0.4579 1.00000 315 -0.4326 1.00000 316 -0.3682 1.00000 317 -0.3539 1.00000 318 -0.3336 1.00000 319 -0.2799 1.00059 320 -0.2784 1.00068 321 -0.2767 1.00079 322 -0.1724 0.86769 323 -0.1621 0.73438 324 -0.1174 0.07857 325 -0.1166 0.07096 326 -0.1111 0.02996 327 -0.1094 0.01979 328 -0.1070 0.00699 329 -0.1045 -0.00427 330 -0.1025 -0.01187 331 -0.1006 -0.01787 332 -0.0998 -0.01999 333 -0.0910 -0.03395 334 -0.0898 -0.03466 335 -0.0836 -0.03503 336 -0.0460 -0.00720 337 -0.0457 -0.00706 338 -0.0429 -0.00581 339 0.1030 -0.00000 340 0.1093 -0.00000 341 0.1168 -0.00000 342 0.1276 -0.00000 343 0.1323 -0.00000 344 0.1332 -0.00000 345 0.1350 -0.00000 346 0.1408 -0.00000 347 0.1506 -0.00000 348 0.1552 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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) -37.75332 E6 (eV) : -19.9713 E8 (eV) : -17.7820 % E8 : 47.10 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 388812.97056387991.30867************ -536.85687 -170.11694 5.45872 Hartree399071.33895398458.58650************ -324.78701 -158.64007 55.63021 E(xc) -2990.06887 -2990.81696 -3008.81893 -0.84777 -0.16290 -0.17331 Local ************************805777.49593 838.79608 331.89406 -74.18480 n-local 307.84086 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0.424E-03 0.178E-03 -.102E-01 ----------------------------------------------------------------------------------------------- -.360E+02 -.199E+02 -.312E+01 0.256E-12 -.853E-13 -.455E-12 0.360E+02 0.199E+02 0.474E+00 0.340E-03 0.183E-02 0.263E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00185 6.36668 0.02010 0.003222 -0.003047 -0.005247 9.61840 8.76696 0.01489 0.005905 -0.003575 0.003596 8.23291 6.36738 0.02110 -0.001772 -0.004824 -0.026587 6.84473 8.76754 0.02622 -0.000604 -0.002328 -0.011885 12.38674 3.96495 0.02149 0.005672 -0.001518 -0.008856 11.00414 1.56258 0.03029 -0.001407 -0.000404 -0.003770 9.61837 3.96490 0.02357 -0.001132 -0.003878 -0.017109 2.68949 1.56514 0.02144 -0.000437 0.004187 0.005089 15.15965 8.76677 0.02998 0.002863 -0.002114 -0.003037 13.77161 6.36782 0.01673 0.004012 -0.001761 -0.006641 12.38715 8.76602 0.02161 0.002709 -0.000978 0.004067 5.45869 6.36727 0.01661 0.001917 -0.006358 -0.014707 8.23099 1.56208 0.02649 0.000544 0.002275 -0.003199 6.84719 3.96352 0.02029 -0.002823 -0.000457 -0.008117 5.45988 1.56341 0.02663 0.002850 0.000228 -0.005325 4.07315 3.96384 0.01861 0.004442 -0.000143 -0.017608 12.38789 7.16178 2.31773 0.001965 -0.002185 0.001169 11.00473 4.75814 2.31790 -0.006085 0.001497 -0.007583 9.61946 7.16454 2.31423 -0.005135 0.002641 -0.005814 13.77338 4.76041 2.30745 0.014328 0.004357 0.011684 11.00429 9.56102 2.32260 -0.004264 -0.002560 0.008232 4.07916 2.36238 2.32305 0.000922 0.003679 -0.013318 8.23586 9.56666 2.31402 -0.001831 -0.006863 0.008133 12.39415 2.35779 2.32189 0.004733 0.008786 0.004352 8.23333 4.75960 2.31149 -0.003768 0.013571 -0.015187 6.84364 7.16180 2.31160 0.005894 0.002543 0.000125 5.45975 4.75826 2.30620 -0.005761 0.012624 0.013248 15.15975 7.15991 2.31535 0.007084 -0.005002 0.003035 9.61967 2.35561 2.32082 0.000465 0.003538 -0.000944 13.77288 9.56096 2.32627 0.007430 0.001580 -0.002664 6.84632 2.35962 2.32259 -0.005664 -0.004284 -0.008686 16.54735 9.55690 2.33288 0.004290 -0.007871 0.002916 5.46431 3.15453 4.57984 -0.040226 -0.008673 -0.074673 4.06855 5.55320 4.55345 0.017684 0.006118 -0.008227 2.68448 3.15283 4.57527 0.028868 0.010208 0.010213 12.38477 5.55114 4.57041 -0.000216 0.006012 -0.017592 6.84563 0.75600 4.58792 0.005678 0.006899 -0.018248 11.00244 7.95743 4.58234 0.004060 0.006143 -0.021038 4.07402 0.75991 4.58383 0.000205 -0.001042 -0.016324 13.77477 7.96342 4.57664 -0.004033 -0.010106 -0.007618 9.62407 5.55416 4.56538 -0.001921 0.001469 -0.033150 8.24294 3.15014 4.56819 -0.018295 0.021386 0.009600 6.84760 5.55866 4.55180 -0.000130 -0.020483 0.009194 11.00905 3.14376 4.57796 -0.017862 0.028091 -0.013317 8.23082 7.97515 4.56078 0.009262 -0.013285 -0.018299 1.30167 0.75677 4.58808 0.002647 -0.005144 -0.022309 5.45991 7.95524 4.58708 -0.001452 -0.010044 -0.015770 9.62016 0.75280 4.59088 -0.007776 0.004126 -0.018266 6.84607 3.93961 6.83501 0.034127 0.021778 0.059982 5.45396 1.54177 6.88797 0.019513 0.032197 -0.012821 4.04753 3.94421 6.84664 0.070260 0.025253 0.020480 8.23208 1.54554 6.88544 -0.000957 0.054762 0.053528 5.45737 6.35619 6.84123 0.001079 -0.035193 -0.000930 15.15465 8.75528 6.89225 0.006536 -0.001375 -0.007520 13.75598 6.36059 6.84214 0.000658 0.005682 0.008813 12.38566 8.75510 6.88793 -0.001647 0.006589 -0.011594 2.68035 1.54688 6.88811 0.004727 -0.002089 -0.015386 12.38074 3.95049 6.87990 0.000444 0.005361 -0.019108 11.00086 1.54846 6.89499 -0.001751 0.005944 -0.027086 9.63436 3.94945 6.86244 -0.126582 -0.020856 0.123696 9.61839 8.76043 6.88317 -0.001375 -0.002767 -0.024519 8.25116 6.38031 6.81641 -0.067023 -0.079367 0.050637 6.84756 8.76020 6.88696 -0.003369 -0.008083 -0.027849 11.00392 6.35660 6.88192 0.006367 0.001807 -0.043307 8.32006 3.64485 9.39159 -1.164358 3.203367 0.811567 8.13689 5.38791 8.72585 -0.418683 0.078345 1.198024 5.54282 4.82966 9.54926 0.713398 0.224151 0.341358 4.70461 6.16293 9.52298 0.172557 0.409416 0.322297 7.70891 4.97528 9.57802 1.153040 -1.107861 -4.444897 4.70898 5.23429 9.26541 -0.956756 -0.395821 -0.682720 8.68832 3.51825 10.83964 2.015449 -4.281174 -1.497766 6.32976 4.75399 11.43568 0.814318 -1.802952 0.149027 7.70626 4.22270 11.58480 -2.287027 3.639858 4.052553 ----------------------------------------------------------------------------------- total drift: -0.000368 0.000113 -0.018446 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -451.4147559554 eV energy without entropy= -451.4129807272 energy(sigma->0) = -451.41416421 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 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 0.273 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 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.274 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 7.198 7.836 41 0.366 0.274 7.198 7.838 42 0.366 0.274 7.198 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 0.274 7.197 7.836 47 0.366 0.274 7.193 7.832 48 0.365 0.273 7.199 7.837 49 0.369 0.214 7.215 7.798 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.209 7.786 52 0.375 0.215 7.203 7.793 53 0.364 0.215 7.209 7.788 54 0.375 0.213 7.205 7.794 55 0.376 0.215 7.208 7.800 56 0.376 0.215 7.201 7.792 57 0.375 0.215 7.202 7.792 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.375 0.218 7.207 7.800 61 0.376 0.216 7.201 7.794 62 0.381 0.226 7.216 7.823 63 0.375 0.214 7.205 7.793 64 0.375 0.215 7.203 7.793 65 0.727 0.279 0.126 1.132 66 1.120 0.629 0.302 2.051 67 1.169 0.670 0.362 2.202 68 1.191 0.646 0.361 2.198 69 0.154 0.621 0.000 0.775 70 0.147 0.643 0.000 0.790 71 0.156 0.631 0.000 0.787 72 0.157 0.619 0.000 0.775 73 0.526 0.678 0.119 1.323 -------------------------------------------------- tot 29.03 21.03 462.12 512.18 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 -0.000 0.000 -0.000 -0.000 66 0.000 0.000 -0.000 0.000 67 0.000 0.000 -0.000 0.000 68 0.000 0.000 -0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5546.308 User time (sec): 4442.759 System time (sec): 1103.549 Elapsed time (sec): 5548.671 Maximum memory used (kb): 199832. Average memory used (kb): N/A Minor page faults: 556459 Major page faults: 8 Voluntary context switches: 2809