vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.27 12:45:34 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 24 2.77 28 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 38 2.77 31 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 39 2.77 24 2.77 21 2.77 20 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 42 2.77 31 2.77 27 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.158- 22 2.76 31 2.76 49 2.76 39 2.77 37 2.77 43 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 33 2.77 47 2.77 40 2.78 43 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 39 2.77 42 2.77 38 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 45 2.77 19 2.77 40 2.77 37 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77 38 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.81 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 41 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 47 2.77 38 2.77 43 2.78 41 2.79 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 48 2.77 45 2.77 40 2.77 46 2.77 34 2.77 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 40 2.77 32 2.77 42 2.77 44 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.72 33 2.76 52 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.77 50 2.78 55 2.78 33 2.79 53 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 54 2.76 49 2.77 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.662 0.236- 47 2.77 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.77 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 44 2.79 62 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.664 0.235- 66 2.15 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 53 2.79 60 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.77 59 2.77 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 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.551 0.391 0.325- 69 1.30 71 1.50 66 1.79 66 0.453 0.563 0.301- 69 0.96 65 1.79 62 2.15 49 2.72 67 0.249 0.504 0.329- 70 1.00 68 1.57 68 0.104 0.643 0.328- 70 0.98 67 1.57 69 0.441 0.514 0.326- 66 0.96 65 1.30 70 0.151 0.545 0.318- 68 0.98 67 1.00 71 0.609 0.354 0.372- 65 1.50 72 0.327 0.488 0.394- 73 0.469 0.450 0.401- 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) 0.660795270 0.663074130 0.000687340 0.411026920 0.913065420 0.000521540 0.410996230 0.663144090 0.000698590 0.160800190 0.913127950 0.000895960 0.910780580 0.412940830 0.000730510 0.911155120 0.162738490 0.001040600 0.661068110 0.412929340 0.000794210 0.161058000 0.163019880 0.000740100 0.910829390 0.913049580 0.001037490 0.910559210 0.663202280 0.000571010 0.660791380 0.912978420 0.000753180 0.160795580 0.663125730 0.000560420 0.661054490 0.162700290 0.000910480 0.411178590 0.412801060 0.000694090 0.411054030 0.162825360 0.000907810 0.160975190 0.412835540 0.000615720 0.744400460 0.745886070 0.079778200 0.744779940 0.495557020 0.079775660 0.494521360 0.746189280 0.079652950 0.994439250 0.495805960 0.079433660 0.494643460 0.995768730 0.079956220 0.244882260 0.246035020 0.079930090 0.244660110 0.996335740 0.079660440 0.995110500 0.245581790 0.079924990 0.494714430 0.495756940 0.079553400 0.244331590 0.745899200 0.079578390 0.244613940 0.495612850 0.079396070 0.994535360 0.745678910 0.079706810 0.744981440 0.245341650 0.079886870 0.744397210 0.995772070 0.080070890 0.494627460 0.245730420 0.079934260 0.994867790 0.995300250 0.080311840 0.328485220 0.328488690 0.157546040 0.077823870 0.578371670 0.156725360 0.077991350 0.328382610 0.157483820 0.827968780 0.578160080 0.157293560 0.578091580 0.078755890 0.157898270 0.577996230 0.828774330 0.157702230 0.327885200 0.079120210 0.157754840 0.827741890 0.829339240 0.157526090 0.578800610 0.578452640 0.157115040 0.579337900 0.328153790 0.157262540 0.328185120 0.578833480 0.156701540 0.829125860 0.327523070 0.157572590 0.327151950 0.830519310 0.156977940 0.078004750 0.078771840 0.157898260 0.078229400 0.828443630 0.157897100 0.828465600 0.078401460 0.158005810 0.412413870 0.410348180 0.235363030 0.411647710 0.160676180 0.237063020 0.159889390 0.410789920 0.235655780 0.661923710 0.161130570 0.237061910 0.161306140 0.661788600 0.235514550 0.910982200 0.911831210 0.237230510 0.909491960 0.662443600 0.235514010 0.661197050 0.911853250 0.237070580 0.161219460 0.161069960 0.237065040 0.910946140 0.411439400 0.236781810 0.911565520 0.161281500 0.237296950 0.662956010 0.411235950 0.236363470 0.411344140 0.912346240 0.236889790 0.411912720 0.664144770 0.234720600 0.161448280 0.912306400 0.237023700 0.661499740 0.662012350 0.236823680 0.551164380 0.391196940 0.324651230 0.452870020 0.562520390 0.300568540 0.248801510 0.504412290 0.329033770 0.103565050 0.642597330 0.328175260 0.441190060 0.514063140 0.325959130 0.150806760 0.544949010 0.318273830 0.608795950 0.353704720 0.372391660 0.327136900 0.488290470 0.393883360 0.469379340 0.449584870 0.401335420 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) 0.66079527 0.66307413 0.00068734 0.41102692 0.91306542 0.00052154 0.41099623 0.66314409 0.00069859 0.16080019 0.91312795 0.00089596 0.91078058 0.41294083 0.00073051 0.91115512 0.16273849 0.00104060 0.66106811 0.41292934 0.00079421 0.16105800 0.16301988 0.00074010 0.91082939 0.91304958 0.00103749 0.91055921 0.66320228 0.00057101 0.66079138 0.91297842 0.00075318 0.16079558 0.66312573 0.00056042 0.66105449 0.16270029 0.00091048 0.41117859 0.41280106 0.00069409 0.41105403 0.16282536 0.00090781 0.16097519 0.41283554 0.00061572 0.74440046 0.74588607 0.07977820 0.74477994 0.49555702 0.07977566 0.49452136 0.74618928 0.07965295 0.99443925 0.49580596 0.07943366 0.49464346 0.99576873 0.07995622 0.24488226 0.24603502 0.07993009 0.24466011 0.99633574 0.07966044 0.99511050 0.24558179 0.07992499 0.49471443 0.49575694 0.07955340 0.24433159 0.74589920 0.07957839 0.24461394 0.49561285 0.07939607 0.99453536 0.74567891 0.07970681 0.74498144 0.24534165 0.07988687 0.74439721 0.99577207 0.08007089 0.49462746 0.24573042 0.07993426 0.99486779 0.99530025 0.08031184 0.32848522 0.32848869 0.15754604 0.07782387 0.57837167 0.15672536 0.07799135 0.32838261 0.15748382 0.82796878 0.57816008 0.15729356 0.57809158 0.07875589 0.15789827 0.57799623 0.82877433 0.15770223 0.32788520 0.07912021 0.15775484 0.82774189 0.82933924 0.15752609 0.57880061 0.57845264 0.15711504 0.57933790 0.32815379 0.15726254 0.32818512 0.57883348 0.15670154 0.82912586 0.32752307 0.15757259 0.32715195 0.83051931 0.15697794 0.07800475 0.07877184 0.15789826 0.07822940 0.82844363 0.15789710 0.82846560 0.07840146 0.15800581 0.41241387 0.41034818 0.23536303 0.41164771 0.16067618 0.23706302 0.15988939 0.41078992 0.23565578 0.66192371 0.16113057 0.23706191 0.16130614 0.66178860 0.23551455 0.91098220 0.91183121 0.23723051 0.90949196 0.66244360 0.23551401 0.66119705 0.91185325 0.23707058 0.16121946 0.16106996 0.23706504 0.91094614 0.41143940 0.23678181 0.91156552 0.16128150 0.23729695 0.66295601 0.41123595 0.23636347 0.41134414 0.91234624 0.23688979 0.41191272 0.66414477 0.23472060 0.16144828 0.91230640 0.23702370 0.66149974 0.66201235 0.23682368 0.55116438 0.39119694 0.32465123 0.45287002 0.56252039 0.30056854 0.24880151 0.50441229 0.32903377 0.10356505 0.64259733 0.32817526 0.44119006 0.51406314 0.32595913 0.15080676 0.54494901 0.31827383 0.60879595 0.35370472 0.37239166 0.32713690 0.48829047 0.39388336 0.46937934 0.44958487 0.40133542 position of ions in cartesian coordinates (Angst): 11.00188815 6.36653038 0.01996888 9.61854568 8.76683085 0.01515199 8.23277924 6.36720211 0.02029572 6.84465383 8.76743123 0.02602980 12.38684880 3.96486640 0.02122308 11.00401733 1.56253953 0.03023194 9.61824817 3.96475608 0.02307372 2.68932620 1.56524131 0.02150169 15.15971738 8.76667876 0.03014159 13.77170612 6.36776082 0.01658922 12.38717675 8.76599551 0.02188170 5.45872813 6.36702582 0.01628155 8.23096515 1.56217275 0.02645164 6.84703719 3.96352440 0.02016499 5.45992862 1.56337362 0.02637407 4.07324850 3.96385546 0.01788815 12.38787422 7.16165224 2.31774914 11.00439512 4.75810876 2.31767534 9.61917071 7.16456352 2.31411032 13.77372266 4.76049896 2.30773942 11.00405541 9.56090969 2.32292105 4.07886751 2.36231420 2.32216191 8.23565845 9.56635385 2.31432792 12.39405977 2.35796249 2.32201374 8.23305231 4.76002830 2.31121815 6.84373395 7.16177830 2.31194417 5.45941468 4.75864481 2.30664734 15.15994622 7.15966318 2.31567508 9.61957295 2.35565678 2.32090626 13.77306853 9.56094176 2.32625249 6.84607878 2.35938957 2.32228305 16.54739504 9.55641156 2.33325266 5.46284281 3.15399611 4.57709246 4.06899933 5.55325663 4.55324973 2.68505452 3.15297758 4.57528482 12.38460725 5.55122504 4.56975731 6.84582223 0.75617754 4.58732559 11.00245419 7.95750688 4.58163016 4.07382896 0.75967557 4.58315861 13.77449065 7.96293088 4.57651287 9.62372671 5.55403407 4.56457087 8.24216464 3.15078055 4.56885610 6.84728925 5.55769072 4.55255770 11.00804216 3.14472467 4.57786380 8.23104220 7.97426137 4.56058779 1.30149848 0.75633069 4.58732530 5.45975660 7.95433165 4.58729160 9.61972894 0.75277447 4.59044989 6.84713520 3.93997298 6.83786372 5.45459682 1.54273819 6.88725253 4.04987056 3.94421436 6.84636881 8.23190044 1.54710103 6.88722028 5.45697634 6.35418732 6.84226574 15.15465760 8.75498054 6.89211852 13.75566792 6.36047633 6.84225005 12.38543705 8.75519215 6.88747216 2.68030700 1.54651908 6.88731121 12.38036124 3.95045037 6.87908270 11.00049065 1.54855019 6.89404876 9.62979191 3.94849693 6.86692891 9.61807593 8.75992561 6.88221978 8.24848749 6.37681017 6.81919958 6.84728492 8.75954309 6.88611019 11.00381261 6.35633566 6.88029912 8.27928416 3.75609165 9.43190129 8.13922736 5.40105999 8.73224106 5.55462110 4.84313295 9.55922465 4.71042088 6.16992164 9.53428286 7.74111252 4.93579594 9.46989894 4.69287645 5.23234774 9.24662244 8.71040334 3.39610874 10.81887593 6.33374717 4.68833871 11.44326165 7.69621221 4.31670549 11.65976197 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4615 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4220759E+04 (-0.2537869E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14395.905278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005114 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741733 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403760.27402474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15775672 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00039949 eigenvalues EBANDS = 2477.57601631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.75911960 eV energy without entropy = 4220.75951909 energy(sigma->0) = 4220.75925276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4322806E+04 (-0.3920487E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14395.905278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005114 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741733 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403760.27402474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15775672 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00112326 eigenvalues EBANDS = -1845.23142792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.04680187 eV energy without entropy = -102.04792514 energy(sigma->0) = -102.04717629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3236681E+03 (-0.3020706E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14395.905278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005114 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741733 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403760.27402474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15775672 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00919943 eigenvalues EBANDS = -2168.90762049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.71491828 eV energy without entropy = -425.72411771 energy(sigma->0) = -425.71798476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.8566736E+01 (-0.8462336E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14395.905278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005114 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741733 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403760.27402474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15775672 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01053183 eigenvalues EBANDS = -2177.47568896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.28165435 eV energy without entropy = -434.29218617 energy(sigma->0) = -434.28516496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2949134E+00 (-0.2941743E+00) number of electron 674.0000009 magnetization 69.8653928 augmentation part 188.2439863 magnetization 53.6679136 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14395.905278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98069E+01 rms(broyden)= 0.98065E+01 rms(prec ) = 0.98859E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741733 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403760.27402474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15775672 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01055714 eigenvalues EBANDS = -2177.77062769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.57656777 eV energy without entropy = -434.58712491 energy(sigma->0) = -434.58008682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9684 total energy-change (2. order) : 0.4514343E+02 (-0.1111556E+02) number of electron 674.0000009 magnetization 67.5191901 augmentation part 199.7961417 magnetization 51.0288086 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.914732 electrons x Angstroem Tr[quadrupol] -14382.913972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024479 eV added-field ion interaction 10.437694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75603E+01 rms(broyden)= 0.75594E+01 rms(prec ) = 0.82475E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8159 0.8159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.06551861 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -402916.45326742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59202432 PAW double counting = 51921.09829097 -50213.00897127 entropy T*S EENTRO = -0.00837956 eigenvalues EBANDS = -2901.50878035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.43313492 eV energy without entropy = -389.42475536 energy(sigma->0) = -389.43034174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11432 total energy-change (2. order) :-0.4389495E+03 (-0.4384529E+02) number of electron 674.0000008 magnetization 66.1185189 augmentation part 181.0410881 magnetization 46.7079629 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -6.863236 electrons x Angstroem Tr[quadrupol] -14392.304724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.378038 eV added-field ion interaction -303.564496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15011E+02 rms(broyden)= 0.15010E+02 rms(prec ) = 0.20585E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5450 0.9576 0.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1048.70976980 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403729.72343740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.10591183 PAW double counting = 55159.91545493 -53478.56361615 entropy T*S EENTRO = -0.00226891 eigenvalues EBANDS = -2176.61486387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -828.38262001 eV energy without entropy = -828.38035110 energy(sigma->0) = -828.38186371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9956 total energy-change (2. order) : 0.3418789E+03 (-0.1076880E+02) number of electron 674.0000009 magnetization 62.8676198 augmentation part 194.9012023 magnetization 51.8309803 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.550981 electrons x Angstroem Tr[quadrupol] -14399.045348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.070375 eV added-field ion interaction 63.973134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88232E+01 rms(broyden)= 0.88228E+01 rms(prec ) = 0.99473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5992 1.3264 0.3241 0.1472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.55506273 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403536.29554881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.14245747 PAW double counting = 56886.70647545 -55228.19266275 entropy T*S EENTRO = 0.00913411 eigenvalues EBANDS = -2373.21907819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -486.50373022 eV energy without entropy = -486.51286433 energy(sigma->0) = -486.50677492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10226 total energy-change (2. order) : 0.7213993E+02 (-0.7119634E+01) number of electron 674.0000009 magnetization 59.6480630 augmentation part 200.2228164 magnetization 50.6895334 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.407301 electrons x Angstroem Tr[quadrupol] -14374.406728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004853 eV added-field ion interaction -19.230371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59039E+01 rms(broyden)= 0.59038E+01 rms(prec ) = 0.80501E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7192 1.7587 0.6692 0.3323 0.1164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.41707907 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -402797.81498580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.16450409 PAW double counting = 59944.36860215 -58320.49028866 entropy T*S EENTRO = -0.00095631 eigenvalues EBANDS = -2927.79818673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36380241 eV energy without entropy = -414.36284610 energy(sigma->0) = -414.36348364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) : 0.4448801E+02 (-0.3321782E+01) number of electron 674.0000009 magnetization 57.4333840 augmentation part 200.1319860 magnetization 41.5100019 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.715110 electrons x Angstroem Tr[quadrupol] -14402.858021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.086057 eV added-field ion interaction -55.391247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30050E+01 rms(broyden)= 0.30048E+01 rms(prec ) = 0.40452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7275 1.9124 0.6434 0.6434 0.3197 0.1184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.17499964 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403459.69246371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.01932921 PAW double counting = 60953.08827241 -59326.65774081 entropy T*S EENTRO = 0.01286799 eigenvalues EBANDS = -2193.61148633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.87579183 eV energy without entropy = -369.88865982 energy(sigma->0) = -369.88008116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) :-0.1054896E+02 (-0.1700853E+01) number of electron 674.0000010 magnetization 56.2835465 augmentation part 200.8912955 magnetization 39.5430573 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.190112 electrons x Angstroem Tr[quadrupol] -14407.545775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001057 eV added-field ion interaction 7.274317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37401E+01 rms(broyden)= 0.37394E+01 rms(prec ) = 0.49630E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 2.1522 0.6339 0.5103 0.5103 0.1187 0.2941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.92556355 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403499.96405799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.64843188 PAW double counting = 61536.87424662 -59915.27416159 entropy T*S EENTRO = -0.00178607 eigenvalues EBANDS = -2218.42342035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.42475418 eV energy without entropy = -380.42296811 energy(sigma->0) = -380.42415882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9982 total energy-change (2. order) : 0.8077170E+01 (-0.4894250E+00) number of electron 674.0000010 magnetization 54.9943458 augmentation part 200.9350339 magnetization 40.0825686 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.408963 electrons x Angstroem Tr[quadrupol] -14401.592625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004893 eV added-field ion interaction 14.428088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24100E+01 rms(broyden)= 0.24099E+01 rms(prec ) = 0.30012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6760 2.0708 0.5778 0.5778 0.5520 0.5520 0.1186 0.2832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.07549887 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403390.50523329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.66283023 PAW double counting = 61945.92861738 -60329.53185187 entropy T*S EENTRO = -0.01191885 eigenvalues EBANDS = -2320.75595672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.34758449 eV energy without entropy = -372.33566563 energy(sigma->0) = -372.34361154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.3215578E+01 (-0.1650908E+00) number of electron 674.0000009 magnetization 53.9549833 augmentation part 201.0980309 magnetization 38.0314089 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.594953 electrons x Angstroem Tr[quadrupol] -14397.043387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010355 eV added-field ion interaction 24.539963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15714E+01 rms(broyden)= 0.15714E+01 rms(prec ) = 0.19355E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6524 2.0736 0.6999 0.6999 0.1186 0.4646 0.4646 0.2832 0.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.18191092 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403289.29284010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99697051 PAW double counting = 61737.50019242 -60118.68241478 entropy T*S EENTRO = -0.01467221 eigenvalues EBANDS = -2431.61158258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.13200604 eV energy without entropy = -369.11733384 energy(sigma->0) = -369.12711531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) :-0.3267461E+01 (-0.1308707E+00) number of electron 674.0000009 magnetization 51.4083095 augmentation part 200.9962340 magnetization 35.7145198 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.649967 electrons x Angstroem Tr[quadrupol] -14393.782441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012359 eV added-field ion interaction 20.991357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13332E+01 rms(broyden)= 0.13332E+01 rms(prec ) = 0.14707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6742 2.1042 0.9247 0.9247 0.5529 0.4700 0.4700 0.1186 0.2924 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.63130192 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403239.76687274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.69642825 PAW double counting = 61748.25825694 -60129.22577879 entropy T*S EENTRO = -0.01185997 eigenvalues EBANDS = -2477.77137217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.39946680 eV energy without entropy = -372.38760683 energy(sigma->0) = -372.39551348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11089 total energy-change (2. order) :-0.8200749E+01 (-0.2278554E+00) number of electron 674.0000009 magnetization 49.2216888 augmentation part 201.0046316 magnetization 33.8652317 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.613689 electrons x Angstroem Tr[quadrupol] -14389.591577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011018 eV added-field ion interaction 36.298842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15222E+01 rms(broyden)= 0.15220E+01 rms(prec ) = 0.18583E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6962 2.0376 0.9971 0.9971 0.6087 0.6087 0.6630 0.4513 0.1186 0.2762 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.94012796 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403167.57759786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.06146026 PAW double counting = 61865.34209966 -60246.98027017 entropy T*S EENTRO = -0.01366990 eigenvalues EBANDS = -2567.16279511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.60021539 eV energy without entropy = -380.58654549 energy(sigma->0) = -380.59565876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11150 total energy-change (2. order) :-0.5229319E+01 (-0.2476854E+00) number of electron 674.0000009 magnetization 47.4170732 augmentation part 200.3969571 magnetization 31.9435332 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.339996 electrons x Angstroem Tr[quadrupol] -14392.812886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003382 eV added-field ion interaction 23.153537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12743E+01 rms(broyden)= 0.12743E+01 rms(prec ) = 0.15824E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7040 1.9611 1.0612 1.0612 0.9767 0.6607 0.6607 0.1186 0.3775 0.3775 0.2887 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.80245883 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403272.13416461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.98924301 PAW double counting = 61803.09697245 -60182.10003578 entropy T*S EENTRO = -0.00452579 eigenvalues EBANDS = -2454.26991271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.82953482 eV energy without entropy = -385.82500903 energy(sigma->0) = -385.82802623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10788 total energy-change (2. order) :-0.2689033E+01 (-0.1381005E+00) number of electron 674.0000009 magnetization 45.4955762 augmentation part 200.0613504 magnetization 30.3105391 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.217847 electrons x Angstroem Tr[quadrupol] -14395.186052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001388 eV added-field ion interaction 9.635496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95004E+00 rms(broyden)= 0.95002E+00 rms(prec ) = 0.11413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7214 1.8450 1.8450 0.9349 0.9349 0.6810 0.6810 0.4446 0.4446 0.1186 0.2855 0.2442 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.28641120 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403345.44749021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.13136007 PAW double counting = 61746.39593841 -60124.16002620 entropy T*S EENTRO = -0.00450482 eigenvalues EBANDS = -2369.51068586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.51856764 eV energy without entropy = -388.51406282 energy(sigma->0) = -388.51706603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) :-0.3055566E+01 (-0.8055382E-01) number of electron 674.0000009 magnetization 44.1872169 augmentation part 200.0531625 magnetization 29.7871856 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.187165 electrons x Angstroem Tr[quadrupol] -14395.853474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001025 eV added-field ion interaction 6.044693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73375E+00 rms(broyden)= 0.73373E+00 rms(prec ) = 0.86086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7146 2.0249 2.0249 0.7010 0.7010 0.8522 0.8522 0.4789 0.4789 0.1186 0.3294 0.2661 0.2661 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.69597135 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403356.67593877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.66621608 PAW double counting = 61698.44678899 -60076.34833428 entropy T*S EENTRO = -0.00415461 eigenvalues EBANDS = -2355.14511203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.57413349 eV energy without entropy = -391.56997888 energy(sigma->0) = -391.57274862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) :-0.1803736E+01 (-0.2973875E-01) number of electron 674.0000009 magnetization 42.6031445 augmentation part 200.1648861 magnetization 28.7451984 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.228864 electrons x Angstroem Tr[quadrupol] -14395.378388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001532 eV added-field ion interaction 10.805600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66555E+00 rms(broyden)= 0.66554E+00 rms(prec ) = 0.77444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7128 2.0783 2.0783 0.7654 0.7654 0.8334 0.8334 0.5424 0.5424 0.1186 0.3541 0.3541 0.2867 0.1968 0.2298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.45637168 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403337.12344926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.15781883 PAW double counting = 61654.93080070 -60033.04241031 entropy T*S EENTRO = -0.00849852 eigenvalues EBANDS = -2379.53893269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.37786979 eV energy without entropy = -393.36937128 energy(sigma->0) = -393.37503695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10713 total energy-change (2. order) :-0.1666123E+01 (-0.2731053E-01) number of electron 674.0000009 magnetization 40.3057703 augmentation part 200.2775323 magnetization 27.1521622 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.293013 electrons x Angstroem Tr[quadrupol] -14394.784454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002512 eV added-field ion interaction 15.582826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67316E+00 rms(broyden)= 0.67316E+00 rms(prec ) = 0.77959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7204 2.2577 1.9859 0.9137 0.9137 0.8005 0.8005 0.6137 0.6137 0.4116 0.4116 0.1186 0.2857 0.2526 0.1956 0.2304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.23261749 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403316.20289835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.89088984 PAW double counting = 61611.89423738 -59990.09810307 entropy T*S EENTRO = -0.01260305 eigenvalues EBANDS = -2405.53856239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.04399237 eV energy without entropy = -395.03138932 energy(sigma->0) = -395.03979135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11545 total energy-change (2. order) :-0.2009387E+01 (-0.4786317E-01) number of electron 674.0000009 magnetization 36.9532010 augmentation part 200.3607337 magnetization 24.7657757 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.353276 electrons x Angstroem Tr[quadrupol] -14394.433761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003651 eV added-field ion interaction 19.841781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67550E+00 rms(broyden)= 0.67549E+00 rms(prec ) = 0.78132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7644 2.3081 2.3081 1.2574 1.2574 0.7156 0.7156 0.5946 0.5946 0.5305 0.5305 0.1186 0.3599 0.2839 0.2489 0.1963 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.49043333 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403301.32271612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.49137010 PAW double counting = 61559.18734260 -59937.33876054 entropy T*S EENTRO = -0.01351100 eigenvalues EBANDS = -2425.33796794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.05337979 eV energy without entropy = -397.03986879 energy(sigma->0) = -397.04887612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12275 total energy-change (2. order) :-0.2842471E+01 (-0.8148118E-01) number of electron 674.0000009 magnetization 32.3662258 augmentation part 200.3535723 magnetization 21.3321948 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.338995 electrons x Angstroem Tr[quadrupol] -14394.911594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003362 eV added-field ion interaction 19.039685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63394E+00 rms(broyden)= 0.63393E+00 rms(prec ) = 0.72310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 3.3860 2.4697 1.4770 1.4770 0.7568 0.7568 0.7367 0.5799 0.5799 0.4627 0.4627 0.1186 0.3391 0.2839 0.2435 0.1962 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.68862711 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403307.87200849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.42829951 PAW double counting = 61476.95137625 -59854.55313567 entropy T*S EENTRO = -0.01316440 eigenvalues EBANDS = -2419.31627489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.89585081 eV energy without entropy = -399.88268640 energy(sigma->0) = -399.89146267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13004 total energy-change (2. order) :-0.3872192E+01 (-0.1402446E+00) number of electron 674.0000009 magnetization 27.2409246 augmentation part 200.1828016 magnetization 17.8219910 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.203812 electrons x Angstroem Tr[quadrupol] -14396.772111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001215 eV added-field ion interaction 10.230910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47700E+00 rms(broyden)= 0.47698E+00 rms(prec ) = 0.50327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9257 5.0234 2.3065 1.5745 1.5745 0.7739 0.7739 0.7219 0.5954 0.5954 0.4901 0.4468 0.4468 0.1186 0.2854 0.2913 0.2426 0.1962 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.88199796 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403344.92104996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.52651977 PAW double counting = 61355.47646331 -59731.92255574 entropy T*S EENTRO = -0.01276151 eigenvalues EBANDS = -2375.58708673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.76804312 eV energy without entropy = -403.75528161 energy(sigma->0) = -403.76378929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13008 total energy-change (2. order) :-0.3798251E+01 (-0.1306417E+00) number of electron 674.0000009 magnetization 24.6256511 augmentation part 200.0265111 magnetization 17.3207031 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.028294 electrons x Angstroem Tr[quadrupol] -14398.724423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.167036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49111E+00 rms(broyden)= 0.49109E+00 rms(prec ) = 0.51111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9292 5.6183 2.3377 1.6188 1.6188 0.7825 0.7825 0.6140 0.6140 0.6315 0.5590 0.4401 0.4401 0.1186 0.2949 0.2949 0.2438 0.2438 0.1960 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81931570 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403377.76966833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48306691 PAW double counting = 61278.09772895 -59654.11648685 entropy T*S EENTRO = -0.02586438 eigenvalues EBANDS = -2334.84481560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.56629383 eV energy without entropy = -407.54042944 energy(sigma->0) = -407.55767236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11518 total energy-change (2. order) :-0.1472980E+01 (-0.3007592E-01) number of electron 674.0000009 magnetization 23.6993035 augmentation part 199.9880055 magnetization 17.6194145 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.085849 electrons x Angstroem Tr[quadrupol] -14399.872728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000216 eV added-field ion interaction -3.284869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49226E+00 rms(broyden)= 0.49225E+00 rms(prec ) = 0.50910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8873 5.6537 2.3471 1.6248 1.6248 0.7834 0.7834 0.6165 0.6165 0.6274 0.5476 0.4387 0.4387 0.1186 0.2914 0.2914 0.2441 0.2441 0.1959 0.2056 0.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.36721900 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403392.59385939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.24211337 PAW double counting = 61236.76499197 -59612.64930649 entropy T*S EENTRO = -0.03071946 eigenvalues EBANDS = -2315.93014271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.03927394 eV energy without entropy = -409.00855448 energy(sigma->0) = -409.02903412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10515 total energy-change (2. order) :-0.3911736E+00 (-0.4555637E-02) number of electron 674.0000009 magnetization 24.0987552 augmentation part 199.9760115 magnetization 18.4831576 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.135115 electrons x Angstroem Tr[quadrupol] -14400.389873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000534 eV added-field ion interaction -4.766804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48870E+00 rms(broyden)= 0.48870E+00 rms(prec ) = 0.50317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 5.5605 2.3184 1.5995 1.5995 0.7821 0.7821 0.4664 0.6188 0.6188 0.6214 0.5629 0.4632 0.4632 0.1186 0.3345 0.3016 0.2781 0.2434 0.1960 0.2053 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.88496544 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403398.84848672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91718097 PAW double counting = 61218.97772854 -59594.76823443 entropy T*S EENTRO = -0.03124829 eigenvalues EBANDS = -2308.35278287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.43044758 eV energy without entropy = -409.39919930 energy(sigma->0) = -409.42003149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) : 0.1392480E+00 (-0.7378076E-03) number of electron 674.0000009 magnetization 26.1818400 augmentation part 199.9836013 magnetization 20.3465011 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.116603 electrons x Angstroem Tr[quadrupol] -14400.174895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000398 eV added-field ion interaction -4.113720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48584E+00 rms(broyden)= 0.48584E+00 rms(prec ) = 0.50148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8892 5.4339 2.3028 1.4447 1.5593 1.5593 0.7858 0.7858 0.6627 0.6627 0.6681 0.5249 0.5249 0.4220 0.4220 0.1186 0.3246 0.2804 0.2613 0.2436 0.1963 0.2046 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53818624 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403396.00866837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03458656 PAW double counting = 61225.86130530 -59601.70022979 entropy T*S EENTRO = -0.03122720 eigenvalues EBANDS = -2311.77558206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29119955 eV energy without entropy = -409.25997235 energy(sigma->0) = -409.28079048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11853 total energy-change (2. order) : 0.5206578E+00 (-0.6288425E-02) number of electron 674.0000009 magnetization 30.2872959 augmentation part 200.0375053 magnetization 23.1641852 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.041320 electrons x Angstroem Tr[quadrupol] -14399.217546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -1.457745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44212E+00 rms(broyden)= 0.44212E+00 rms(prec ) = 0.45386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0263 5.9903 3.9670 2.1906 1.4940 1.4940 0.9637 0.9637 0.7695 0.7695 0.5726 0.5726 0.6020 0.6020 0.4401 0.4401 0.1186 0.3075 0.2834 0.2497 0.2428 0.1962 0.2048 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.19450847 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403381.34827960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49978327 PAW double counting = 61242.91447122 -59618.88401527 entropy T*S EENTRO = -0.02623684 eigenvalues EBANDS = -2328.91120274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.77054172 eV energy without entropy = -408.74430488 energy(sigma->0) = -408.76179611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14744 total energy-change (2. order) :-0.4683302E+00 (-0.2232201E-01) number of electron 674.0000009 magnetization 34.0562622 augmentation part 200.0863819 magnetization 24.8399461 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.024012 electrons x Angstroem Tr[quadrupol] -14398.136267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.847152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51218E+00 rms(broyden)= 0.51217E+00 rms(prec ) = 0.52133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0808 6.0310 5.7772 2.2489 1.4606 1.4606 1.0569 1.0569 0.7613 0.7613 0.5836 0.5836 0.5796 0.5796 0.4568 0.4568 0.1186 0.3291 0.2941 0.2775 0.2539 0.2399 0.1962 0.2048 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49943843 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403364.15326141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37541225 PAW double counting = 61289.09664200 -59665.57311007 entropy T*S EENTRO = -0.00934587 eigenvalues EBANDS = -2348.26507707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.23887197 eV energy without entropy = -409.22952610 energy(sigma->0) = -409.23575668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14089 total energy-change (2. order) : 0.1671638E+00 (-0.1273924E-01) number of electron 674.0000009 magnetization 31.7813580 augmentation part 200.0954904 magnetization 21.6498257 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.089814 electrons x Angstroem Tr[quadrupol] -14396.991833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction 3.168620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67007E+00 rms(broyden)= 0.67006E+00 rms(prec ) = 0.67458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0121 6.3642 4.5325 2.2190 1.4743 1.4743 1.0555 1.0555 0.7647 0.7647 0.5807 0.5807 0.5774 0.5774 0.4613 0.4613 0.2510 0.1186 0.3447 0.2992 0.2811 0.2516 0.2408 0.1962 0.2048 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.82068743 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403347.28240239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.92634400 PAW double counting = 61303.59789785 -59680.06011202 entropy T*S EENTRO = -0.00341382 eigenvalues EBANDS = -2367.86113899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.07170816 eV energy without entropy = -409.06829434 energy(sigma->0) = -409.07057022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10957 total energy-change (2. order) :-0.6632172E+00 (-0.2761233E-02) number of electron 674.0000009 magnetization 22.4124156 augmentation part 200.0848512 magnetization 12.7266444 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.018597 electrons x Angstroem Tr[quadrupol] -14397.954066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.656094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59305E+00 rms(broyden)= 0.59305E+00 rms(prec ) = 0.60099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0296 8.4431 2.1999 1.7718 1.7718 1.5861 1.5861 1.0795 1.0795 0.7655 0.7655 0.5914 0.5914 0.6205 0.5415 0.5415 0.4158 0.4158 0.1186 0.3045 0.2821 0.2548 0.2411 0.1962 0.2048 0.2291 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30838748 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403360.39293149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13932575 PAW double counting = 61288.51641352 -59664.96619366 entropy T*S EENTRO = -0.00862646 eigenvalues EBANDS = -2352.12173032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73492541 eV energy without entropy = -409.72629895 energy(sigma->0) = -409.73204992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16040 total energy-change (2. order) :-0.1278042E+01 (-0.6604650E-01) number of electron 674.0000009 magnetization 17.9761466 augmentation part 199.9428600 magnetization 11.4720041 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.348057 electrons x Angstroem Tr[quadrupol] -14402.555470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003544 eV added-field ion interaction -7.086981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51949E+00 rms(broyden)= 0.51940E+00 rms(prec ) = 0.53275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0937 10.1401 1.9622 1.9622 2.2185 1.6931 1.6931 1.1239 1.1239 0.7661 0.7661 0.6036 0.6036 0.6070 0.5642 0.5642 0.4207 0.4207 0.1186 0.3380 0.3012 0.2827 0.2485 0.2414 0.2048 0.1705 0.1961 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.56177887 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403418.30829793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67975236 PAW double counting = 61204.70715838 -59581.00327340 entropy T*S EENTRO = -0.02922789 eigenvalues EBANDS = -2286.41128749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01296732 eV energy without entropy = -410.98373943 energy(sigma->0) = -411.00322469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14399 total energy-change (2. order) :-0.5525000E+00 (-0.1988841E-01) number of electron 674.0000009 magnetization 10.1797235 augmentation part 200.0087200 magnetization 5.7708776 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.468595 electrons x Angstroem Tr[quadrupol] -14404.806168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006424 eV added-field ion interaction 0.245469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51563E+00 rms(broyden)= 0.51559E+00 rms(prec ) = 0.51995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 14.6785 1.8528 1.8528 2.0257 1.9816 1.9816 1.1897 1.1897 0.7696 0.7696 0.6998 0.6998 0.5631 0.5631 0.5083 0.5083 0.4754 0.4151 0.1186 0.3213 0.3029 0.2818 0.2509 0.2416 0.2048 0.1962 0.1705 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89134856 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403429.04089184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10473191 PAW double counting = 61171.49513371 -59547.81514767 entropy T*S EENTRO = -0.02963036 eigenvalues EBANDS = -2282.96144139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.56546731 eV energy without entropy = -411.53583695 energy(sigma->0) = -411.55559052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15019 total energy-change (2. order) :-0.7049500E+00 (-0.2863821E-01) number of electron 674.0000009 magnetization 5.5926276 augmentation part 199.9653031 magnetization 4.1173351 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.671267 electrons x Angstroem Tr[quadrupol] -14406.914587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013182 eV added-field ion interaction -29.690477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46927E+00 rms(broyden)= 0.46926E+00 rms(prec ) = 0.47525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 16.5935 2.1067 2.1067 1.9700 1.7321 1.7321 1.2096 1.2096 0.7720 0.7720 0.7377 0.7377 0.5617 0.5617 0.5116 0.5116 0.4742 0.4172 0.1186 0.3234 0.3038 0.2813 0.2549 0.2411 0.2265 0.2048 0.1962 0.1706 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.94864469 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403456.96438829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34974269 PAW double counting = 61154.66160602 -59531.35934674 entropy T*S EENTRO = 0.00982474 eigenvalues EBANDS = -2224.70693014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.27041727 eV energy without entropy = -412.28024200 energy(sigma->0) = -412.27369218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12736 total energy-change (2. order) :-0.7979403E+00 (-0.7155254E-02) number of electron 674.0000009 magnetization 5.1442379 augmentation part 199.9746719 magnetization 4.1788899 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.742507 electrons x Angstroem Tr[quadrupol] -14407.979813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016129 eV added-field ion interaction -46.133657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29472E+00 rms(broyden)= 0.29472E+00 rms(prec ) = 0.31316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2449 16.6329 2.1199 2.1199 1.9535 1.7260 1.7260 1.2097 1.2097 0.7722 0.7722 0.7388 0.7388 0.5590 0.5590 0.5050 0.5050 0.4805 0.4127 0.1186 0.3200 0.3031 0.2810 0.2542 0.2412 0.2047 0.1961 0.1998 0.1703 0.1586 0.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.50251755 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403472.58616549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51395294 PAW double counting = 61142.82595292 -59519.71099817 entropy T*S EENTRO = 0.01571142 eigenvalues EBANDS = -2192.41975851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.06835756 eV energy without entropy = -413.08406898 energy(sigma->0) = -413.07359470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) :-0.2343261E+00 (-0.4550751E-03) number of electron 674.0000009 magnetization 5.2656617 augmentation part 199.9889197 magnetization 4.3724281 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.726662 electrons x Angstroem Tr[quadrupol] -14407.638796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015448 eV added-field ion interaction -51.653423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27060E+00 rms(broyden)= 0.27060E+00 rms(prec ) = 0.29260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2301 16.4688 2.1207 2.1207 1.7884 1.7884 1.8644 1.2094 1.2094 0.7713 0.7713 0.7138 0.7138 0.5652 0.5652 0.5606 0.5606 0.5106 0.4701 0.4701 0.3990 0.1186 0.3235 0.3032 0.2817 0.2516 0.2413 0.1962 0.2048 0.2116 0.1705 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.98343284 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403470.17916683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25557309 PAW double counting = 61148.31354909 -59525.29263650 entropy T*S EENTRO = 0.01266153 eigenvalues EBANDS = -2189.18652665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30268366 eV energy without entropy = -413.31534519 energy(sigma->0) = -413.30690417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10394 total energy-change (2. order) :-0.8403659E-01 (-0.3482096E-03) number of electron 674.0000009 magnetization 4.5809840 augmentation part 200.0001689 magnetization 3.6979018 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.712065 electrons x Angstroem Tr[quadrupol] -14407.236457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014833 eV added-field ion interaction -52.740313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25165E+00 rms(broyden)= 0.25165E+00 rms(prec ) = 0.26748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 18.7020 2.2270 2.2270 1.6728 1.6728 1.5902 1.3896 1.3896 1.1106 1.1106 0.7665 0.7665 0.6592 0.6592 0.5662 0.5662 0.6041 0.4716 0.4716 0.3969 0.1186 0.3405 0.3065 0.2818 0.2672 0.2493 0.2417 0.2048 0.1962 0.1929 0.1705 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.89715739 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403462.61510227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12623060 PAW double counting = 61163.10604306 -59540.25176999 entropy T*S EENTRO = 0.01215273 eigenvalues EBANDS = -2195.45186156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.38672026 eV energy without entropy = -413.39887299 energy(sigma->0) = -413.39077117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13625 total energy-change (2. order) :-0.3422819E+00 (-0.2685790E-02) number of electron 674.0000009 magnetization 3.1295663 augmentation part 200.0249823 magnetization 2.4021701 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.721200 electrons x Angstroem Tr[quadrupol] -14406.758332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015216 eV added-field ion interaction -53.416953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20690E+00 rms(broyden)= 0.20690E+00 rms(prec ) = 0.22020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 20.9143 2.3239 2.3239 1.7652 1.7652 1.5433 1.5433 1.5365 1.0590 1.0590 0.7682 0.7682 0.6732 0.6732 0.5707 0.5707 0.5807 0.5086 0.5086 0.4079 0.4079 0.1186 0.3353 0.3032 0.2822 0.2508 0.2413 0.2450 0.2048 0.1962 0.1915 0.1705 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.22013380 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403442.42738955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60603390 PAW double counting = 61191.23237349 -59568.80717354 entropy T*S EENTRO = 0.00855569 eigenvalues EBANDS = -2214.35196573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.72900217 eV energy without entropy = -413.73755786 energy(sigma->0) = -413.73185407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12361 total energy-change (2. order) :-0.6934952E-01 (-0.1345300E-02) number of electron 674.0000009 magnetization 2.5167595 augmentation part 200.0509348 magnetization 2.0474882 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.713527 electrons x Angstroem Tr[quadrupol] -14406.812197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014894 eV added-field ion interaction -52.848629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18007E+00 rms(broyden)= 0.18007E+00 rms(prec ) = 0.20752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 21.7819 2.5388 2.5388 1.8589 1.8589 1.5259 1.5259 1.4667 1.0529 1.0529 0.7706 0.7706 0.6914 0.6914 0.5815 0.5815 0.5625 0.5625 0.5201 0.4289 0.4289 0.1186 0.3337 0.2995 0.2840 0.2697 0.2531 0.2408 0.2408 0.2048 0.1962 0.1913 0.1705 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.78878031 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403432.27387424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43401517 PAW double counting = 61187.48248964 -59565.16116212 entropy T*S EENTRO = 0.00267978 eigenvalues EBANDS = -2224.86171003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79835170 eV energy without entropy = -413.80103148 energy(sigma->0) = -413.79924496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11388 total energy-change (2. order) :-0.1116366E+00 (-0.7028871E-03) number of electron 674.0000009 magnetization 2.1753692 augmentation part 200.0707617 magnetization 1.8522233 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.679059 electrons x Angstroem Tr[quadrupol] -14406.477979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013490 eV added-field ion interaction -48.269665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14984E+00 rms(broyden)= 0.14984E+00 rms(prec ) = 0.17686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 22.1685 2.7488 2.7488 1.7956 1.7956 1.5280 1.5280 1.4908 1.0572 1.0572 0.7726 0.7726 0.7013 0.7013 0.5953 0.5953 0.5778 0.5778 0.5409 0.4312 0.4312 0.1186 0.3363 0.3363 0.3093 0.2818 0.2558 0.2471 0.2421 0.2048 0.1962 0.1925 0.1897 0.1705 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.36914822 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403415.59840108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21373965 PAW double counting = 61196.77230548 -59574.62518435 entropy T*S EENTRO = 0.00087903 eigenvalues EBANDS = -2245.83290503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90998831 eV energy without entropy = -413.91086734 energy(sigma->0) = -413.91028132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.1128436E+00 (-0.5497307E-03) number of electron 674.0000009 magnetization 1.7525590 augmentation part 200.0788984 magnetization 1.5082692 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.647473 electrons x Angstroem Tr[quadrupol] -14406.061852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012264 eV added-field ion interaction -44.092579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11787E+00 rms(broyden)= 0.11787E+00 rms(prec ) = 0.13783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 22.7449 2.9201 2.9201 1.5375 1.5375 1.7512 1.6500 1.6500 1.0959 1.0959 0.7729 0.7729 0.7551 0.7551 0.6497 0.6497 0.6281 0.5729 0.5729 0.4546 0.4546 0.1186 0.3707 0.3707 0.3067 0.3067 0.2823 0.2498 0.2411 0.2456 0.2048 0.1962 0.1915 0.1706 0.1722 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.54746031 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403399.84271477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00452954 PAW double counting = 61205.49867083 -59583.47963018 entropy T*S EENTRO = -0.00070908 eigenvalues EBANDS = -2265.54086833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02283190 eV energy without entropy = -414.02212283 energy(sigma->0) = -414.02259554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11512 total energy-change (2. order) :-0.1704867E+00 (-0.6837092E-03) number of electron 674.0000009 magnetization 1.4022778 augmentation part 200.0908360 magnetization 1.2400320 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.602120 electrons x Angstroem Tr[quadrupol] -14405.346691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010606 eV added-field ion interaction -39.207576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10060E+00 rms(broyden)= 0.10060E+00 rms(prec ) = 0.11866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 23.1195 3.0815 3.0815 1.9200 1.5503 1.5503 1.5372 1.5372 1.1383 1.1383 0.9086 0.9086 0.7679 0.7679 0.6839 0.6839 0.5744 0.5744 0.5589 0.4915 0.4915 0.4320 0.4142 0.1186 0.3383 0.2986 0.2986 0.2825 0.2498 0.2415 0.2450 0.2048 0.1962 0.1915 0.1705 0.1701 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.43412125 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403377.55360040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72002550 PAW double counting = 61202.81739529 -59580.82629546 entropy T*S EENTRO = -0.00139267 eigenvalues EBANDS = -2292.57400189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19331861 eV energy without entropy = -414.19192594 energy(sigma->0) = -414.19285439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.1116257E+00 (-0.6373423E-03) number of electron 674.0000009 magnetization 1.0053188 augmentation part 200.1054404 magnetization 0.8967904 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.549220 electrons x Angstroem Tr[quadrupol] -14404.449822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008825 eV added-field ion interaction -34.124261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71992E-01 rms(broyden)= 0.71990E-01 rms(prec ) = 0.80904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 23.4054 3.1993 3.1993 2.1026 1.5593 1.5593 1.5638 1.5638 1.2730 0.9884 0.9884 1.0017 0.7685 0.7685 0.6920 0.6920 0.5790 0.5790 0.5892 0.5892 0.4716 0.4396 0.4396 0.1186 0.3414 0.3414 0.3068 0.2836 0.2836 0.2492 0.2451 0.2411 0.2048 0.1962 0.1915 0.1704 0.1704 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.51921838 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403352.91648820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49422930 PAW double counting = 61203.65409161 -59581.72650931 entropy T*S EENTRO = -0.00201518 eigenvalues EBANDS = -2322.11790069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.30494433 eV energy without entropy = -414.30292915 energy(sigma->0) = -414.30427260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11646 total energy-change (2. order) :-0.1207945E+00 (-0.5935273E-03) number of electron 674.0000009 magnetization 0.6901448 augmentation part 200.1238132 magnetization 0.6402719 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.486305 electrons x Angstroem Tr[quadrupol] -14403.394243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006919 eV added-field ion interaction -28.764310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50636E-01 rms(broyden)= 0.50634E-01 rms(prec ) = 0.54866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 23.6094 3.4024 3.4024 2.2351 1.5649 1.5649 1.6239 1.6239 1.1234 1.1234 1.0664 1.0664 0.7697 0.7697 0.7009 0.7009 0.6397 0.6397 0.5848 0.5848 0.5985 0.4447 0.4447 0.1186 0.3643 0.3643 0.3053 0.3053 0.2819 0.2784 0.2496 0.2413 0.2450 0.2048 0.1962 0.1915 0.1704 0.1704 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.88107525 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403325.60038412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26698148 PAW double counting = 61204.43166132 -59582.55660047 entropy T*S EENTRO = -0.00209867 eigenvalues EBANDS = -2354.63680339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42573883 eV energy without entropy = -414.42364016 energy(sigma->0) = -414.42503927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11793 total energy-change (2. order) :-0.1120327E+00 (-0.6090649E-03) number of electron 674.0000009 magnetization 0.6348320 augmentation part 200.1410141 magnetization 0.6223892 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.415227 electrons x Angstroem Tr[quadrupol] -14402.234610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005044 eV added-field ion interaction -22.082363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38405E-01 rms(broyden)= 0.38403E-01 rms(prec ) = 0.42035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 23.6053 3.8687 3.8687 2.2573 1.5659 1.5659 1.5890 1.5890 1.4629 1.4629 0.9688 0.9688 0.7698 0.7698 0.6933 0.6933 0.7296 0.7296 0.6745 0.5807 0.5807 0.4606 0.4606 0.4342 0.1186 0.3559 0.3559 0.3021 0.3021 0.2824 0.2593 0.2493 0.2412 0.2451 0.2048 0.1962 0.1915 0.1704 0.1704 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.56489686 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403296.75901015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06505190 PAW double counting = 61205.55773816 -59583.70758184 entropy T*S EENTRO = -0.00199861 eigenvalues EBANDS = -2390.04729758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53777148 eV energy without entropy = -414.53577287 energy(sigma->0) = -414.53710528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12664 total energy-change (2. order) :-0.9026400E-01 (-0.1136108E-02) number of electron 674.0000009 magnetization 0.5153846 augmentation part 200.1583016 magnetization 0.4755635 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.303284 electrons x Angstroem Tr[quadrupol] -14400.540931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002691 eV added-field ion interaction -10.699761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38598E-01 rms(broyden)= 0.38595E-01 rms(prec ) = 0.40905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4283 23.5768 5.8660 2.6632 2.6632 2.0293 1.5655 1.5655 1.6719 1.5401 1.5401 1.0017 1.0017 0.7696 0.7696 0.7894 0.6957 0.6957 0.6744 0.6744 0.5809 0.5809 0.5898 0.4485 0.4485 0.1186 0.3799 0.3656 0.3286 0.3018 0.2948 0.2829 0.2500 0.2500 0.2412 0.2449 0.2048 0.1962 0.1915 0.1704 0.1704 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.94985162 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403255.88964002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.85914844 PAW double counting = 61217.57525507 -59595.81671716 entropy T*S EENTRO = -0.00213322 eigenvalues EBANDS = -2442.09422999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62803548 eV energy without entropy = -414.62590227 energy(sigma->0) = -414.62732441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11859 total energy-change (2. order) :-0.7691935E-01 (-0.6502085E-03) number of electron 674.0000009 magnetization 0.2018314 augmentation part 200.1657026 magnetization 0.1469402 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.259391 electrons x Angstroem Tr[quadrupol] -14398.719187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001968 eV added-field ion interaction -18.438362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55765E-01 rms(broyden)= 0.55763E-01 rms(prec ) = 0.67047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 23.7189 7.2870 2.9544 2.9544 1.5652 1.5652 1.8814 1.7666 1.5588 1.5588 1.0410 1.0410 0.7698 0.7698 0.8009 0.7072 0.7072 0.6856 0.6856 0.5813 0.5813 0.5938 0.4609 0.4609 0.1186 0.3930 0.3930 0.3391 0.3001 0.3001 0.2977 0.2822 0.2506 0.2411 0.2454 0.2454 0.2048 0.1962 0.1915 0.1704 0.1704 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.21197322 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403230.78557800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.72568086 PAW double counting = 61225.40194436 -59603.70581316 entropy T*S EENTRO = -0.00241278 eigenvalues EBANDS = -2459.34117911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70495484 eV energy without entropy = -414.70254205 energy(sigma->0) = -414.70415058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11143 total energy-change (2. order) :-0.5346529E-01 (-0.3053581E-03) number of electron 674.0000009 magnetization -0.0075096 augmentation part 200.1662022 magnetization -0.0259510 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.260779 electrons x Angstroem Tr[quadrupol] -14398.204224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001990 eV added-field ion interaction -22.427352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37630E-01 rms(broyden)= 0.37629E-01 rms(prec ) = 0.44203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 23.7899 9.1060 3.0413 3.0413 2.0348 1.5653 1.5653 1.5985 1.5985 1.3019 1.3019 1.0368 1.0368 0.7699 0.7699 0.7314 0.7314 0.6984 0.6984 0.5794 0.5794 0.6368 0.4778 0.4778 0.4470 0.4470 0.1186 0.3484 0.3484 0.3067 0.3067 0.2822 0.2762 0.2497 0.2412 0.2444 0.2444 0.2048 0.1962 0.1915 0.1704 0.1704 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.22296185 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403225.61855783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.68076267 PAW double counting = 61222.61381361 -59600.88953689 entropy T*S EENTRO = -0.00210580 eigenvalues EBANDS = -2460.55618750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75842012 eV energy without entropy = -414.75631432 energy(sigma->0) = -414.75771819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11425 total energy-change (2. order) :-0.6443717E-01 (-0.3412612E-03) number of electron 674.0000009 magnetization -0.1163907 augmentation part 200.1663781 magnetization -0.0928221 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.261997 electrons x Angstroem Tr[quadrupol] -14397.928193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002008 eV added-field ion interaction -24.095439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29361E-01 rms(broyden)= 0.29361E-01 rms(prec ) = 0.32277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4900 23.9380 9.5804 3.0554 3.0554 2.0849 1.5653 1.5653 1.5905 1.5905 1.4580 1.4580 1.0355 1.0355 0.7699 0.7699 0.7225 0.7225 0.7014 0.7014 0.5781 0.5781 0.5832 0.5389 0.5389 0.4428 0.4428 0.1186 0.3838 0.3730 0.3392 0.3029 0.3029 0.2827 0.2738 0.2499 0.2412 0.2438 0.2438 0.2048 0.1962 0.1915 0.1704 0.1704 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.55485653 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403222.84602072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.62197203 PAW double counting = 61225.00688519 -59603.31567341 entropy T*S EENTRO = -0.00203104 eigenvalues EBANDS = -2461.63327565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82285729 eV energy without entropy = -414.82082624 energy(sigma->0) = -414.82218027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10895 total energy-change (2. order) :-0.2409341E-01 (-0.1145780E-03) number of electron 674.0000009 magnetization -0.2401800 augmentation part 200.1636120 magnetization -0.1895370 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.272620 electrons x Angstroem Tr[quadrupol] -14397.903663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002174 eV added-field ion interaction -25.885819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26251E-01 rms(broyden)= 0.26250E-01 rms(prec ) = 0.28719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 24.4275 7.4739 2.8632 1.4596 1.4596 2.0035 2.0035 1.6892 1.6892 1.2779 0.9477 0.9477 0.8918 0.7071 0.7071 0.7134 0.7134 0.7026 0.7026 0.5511 0.4419 0.4419 0.3723 0.1440 0.3529 0.3408 0.3180 0.3048 0.1662 0.1682 0.1707 0.1928 0.1965 0.2049 0.2721 0.2618 0.2540 0.2465 0.2433 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.76431016 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403224.70914053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61011930 PAW double counting = 61225.70915247 -59604.02479289 entropy T*S EENTRO = -0.00197818 eigenvalues EBANDS = -2457.98505080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84695070 eV energy without entropy = -414.84497252 energy(sigma->0) = -414.84629131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12854 total energy-change (2. order) : 0.1711289E-01 (-0.4135490E-03) number of electron 674.0000009 magnetization -0.1049663 augmentation part 200.1496460 magnetization -0.0258980 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.325500 electrons x Angstroem Tr[quadrupol] -14398.347017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003100 eV added-field ion interaction -33.820381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20388E-01 rms(broyden)= 0.20385E-01 rms(prec ) = 0.21584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4969 24.2155 8.6008 2.8165 2.3083 1.4686 1.4686 1.7983 1.7983 1.7025 1.7025 0.9755 0.9755 0.9605 0.7035 0.7035 0.7569 0.7569 0.6845 0.6845 0.5492 0.5091 0.4173 0.4173 0.3630 0.3579 0.1446 0.3197 0.3107 0.1662 0.1681 0.1707 0.1928 0.1965 0.2049 0.2896 0.2667 0.2592 0.2558 0.2473 0.2405 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.82882284 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403243.05628687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.70481683 PAW double counting = 61217.28690043 -59595.49619761 entropy T*S EENTRO = -0.00169182 eigenvalues EBANDS = -2431.88663138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82983781 eV energy without entropy = -414.82814599 energy(sigma->0) = -414.82927387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11428 total energy-change (2. order) :-0.4182991E-01 (-0.1295034E-03) number of electron 674.0000009 magnetization 0.0043553 augmentation part 200.1435432 magnetization 0.0519842 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.328907 electrons x Angstroem Tr[quadrupol] -14398.223361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003165 eV added-field ion interaction -34.174410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10289E-01 rms(broyden)= 0.10288E-01 rms(prec ) = 0.11004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 24.1221 9.6779 2.8995 2.6937 1.4745 1.4745 1.8864 1.8864 1.6786 1.6786 1.0021 1.0021 0.8853 0.8853 0.7018 0.7018 0.6769 0.6769 0.6489 0.6489 0.5243 0.4366 0.4366 0.3851 0.1416 0.3590 0.3467 0.3171 0.3083 0.1662 0.1685 0.1707 0.1929 0.1965 0.2049 0.2753 0.2643 0.2643 0.2521 0.2454 0.2428 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.47472829 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403243.07843468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.67584721 PAW double counting = 61218.27453093 -59596.46411561 entropy T*S EENTRO = -0.00187916 eigenvalues EBANDS = -2431.54277448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.87166772 eV energy without entropy = -414.86978856 energy(sigma->0) = -414.87104134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11385 total energy-change (2. order) :-0.3543734E-01 (-0.8908917E-04) number of electron 674.0000009 magnetization 0.0040135 augmentation part 200.1406190 magnetization 0.0206610 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.329369 electrons x Angstroem Tr[quadrupol] -14398.285636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003174 eV added-field ion interaction -31.274274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69139E-02 rms(broyden)= 0.69133E-02 rms(prec ) = 0.79049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 24.1652 10.2884 3.0522 2.5899 1.4752 1.4752 1.8643 1.8643 1.6749 1.6749 1.0192 1.0192 0.9036 0.9036 0.7059 0.7059 0.6988 0.6988 0.6922 0.6922 0.5417 0.5417 0.4160 0.4160 0.1413 0.3678 0.3467 0.3467 0.3169 0.3068 0.1662 0.1680 0.1707 0.1944 0.1967 0.2049 0.2760 0.2610 0.2610 0.2521 0.2452 0.2403 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.37485605 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403243.03908436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.64860776 PAW double counting = 61218.28791988 -59596.46360246 entropy T*S EENTRO = -0.00197367 eigenvalues EBANDS = -2434.50425804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90710507 eV energy without entropy = -414.90513140 energy(sigma->0) = -414.90644718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9964 total energy-change (2. order) :-0.2112158E-01 (-0.2261419E-04) number of electron 674.0000009 magnetization -0.0014465 augmentation part 200.1410637 magnetization 0.0087843 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.331552 electrons x Angstroem Tr[quadrupol] -14398.415002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003216 eV added-field ion interaction -28.513897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50770E-02 rms(broyden)= 0.50767E-02 rms(prec ) = 0.60515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 24.0836 11.1910 3.1259 2.4673 1.4720 1.4720 1.9536 1.7230 1.7230 1.3716 1.3716 0.9947 0.9947 0.9684 0.8762 0.8762 0.7070 0.7070 0.6695 0.6695 0.5906 0.5906 0.4349 0.4248 0.4248 0.3722 0.1404 0.3499 0.3203 0.3144 0.3052 0.1662 0.1679 0.1707 0.1944 0.1967 0.2049 0.2725 0.2612 0.2565 0.2444 0.2403 0.2411 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.13519102 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403243.32252817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.63066377 PAW double counting = 61217.49399384 -59595.66629518 entropy T*S EENTRO = -0.00197361 eigenvalues EBANDS = -2436.98770808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.92822665 eV energy without entropy = -414.92625303 energy(sigma->0) = -414.92756878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9770 total energy-change (2. order) :-0.2015782E-01 (-0.1690061E-04) number of electron 674.0000009 magnetization 0.0128971 augmentation part 200.1410676 magnetization 0.0198719 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.337080 electrons x Angstroem Tr[quadrupol] -14398.522804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003324 eV added-field ion interaction -26.977886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58194E-02 rms(broyden)= 0.58192E-02 rms(prec ) = 0.80994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2819 14.4371 9.8138 3.0842 2.3396 2.3396 1.4226 1.4226 1.5418 1.0023 1.0023 1.0633 1.0633 0.8152 0.8152 0.6207 0.6207 0.6639 0.6217 0.6217 0.5726 0.5172 0.1311 0.3870 0.3646 0.3527 0.1660 0.1702 0.1712 0.1936 0.2042 0.3247 0.3184 0.3084 0.2982 0.2286 0.2718 0.2422 0.2468 0.2468 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.67109367 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403244.04817896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61316300 PAW double counting = 61216.86535468 -59595.03711091 entropy T*S EENTRO = -0.00196368 eigenvalues EBANDS = -2437.80117204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94838446 eV energy without entropy = -414.94642078 energy(sigma->0) = -414.94772990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9906 total energy-change (2. order) :-0.9519714E-02 (-0.1274814E-04) number of electron 674.0000009 magnetization 0.0125709 augmentation part 200.1415882 magnetization 0.0165256 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.343657 electrons x Angstroem Tr[quadrupol] -14398.676373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003455 eV added-field ion interaction -25.453550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37360E-02 rms(broyden)= 0.37357E-02 rms(prec ) = 0.50605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 14.3028 10.0201 3.4387 2.3519 2.3519 1.4239 1.4239 1.7252 1.1692 1.1237 1.1237 0.8924 0.8924 0.7683 0.7683 0.6181 0.6181 0.6360 0.6360 0.5610 0.5610 0.4332 0.1333 0.3900 0.3648 0.1660 0.1702 0.1713 0.1936 0.2042 0.3402 0.3250 0.3152 0.3065 0.2937 0.2283 0.2715 0.2419 0.2471 0.2471 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.19529841 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403245.50624094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60708458 PAW double counting = 61216.31219221 -59594.48444973 entropy T*S EENTRO = -0.00192291 eigenvalues EBANDS = -2437.87029557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95790418 eV energy without entropy = -414.95598126 energy(sigma->0) = -414.95726320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8166 total energy-change (2. order) :-0.3212204E-02 (-0.3676285E-05) number of electron 674.0000009 magnetization -0.0066122 augmentation part 200.1414533 magnetization -0.0039036 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.348920 electrons x Angstroem Tr[quadrupol] -14398.732227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003562 eV added-field ion interaction -25.843395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29592E-02 rms(broyden)= 0.29590E-02 rms(prec ) = 0.38635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 14.2783 10.1729 3.7373 2.3449 2.3449 1.4377 1.4377 1.9387 1.3170 1.1105 1.1105 0.9134 0.9134 0.7887 0.7887 0.6222 0.6222 0.6531 0.6531 0.5639 0.5639 0.4733 0.1304 0.4090 0.3727 0.3604 0.1660 0.1702 0.1712 0.1936 0.2041 0.3264 0.3264 0.3161 0.3073 0.2933 0.2282 0.2714 0.2419 0.2471 0.2471 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.80534726 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403246.83648065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60628241 PAW double counting = 61215.64813950 -59593.81821677 entropy T*S EENTRO = -0.00192811 eigenvalues EBANDS = -2436.15468979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96111638 eV energy without entropy = -414.95918827 energy(sigma->0) = -414.96047368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7251 total energy-change (2. order) :-0.1659526E-02 (-0.2164005E-05) number of electron 674.0000009 magnetization -0.0312023 augmentation part 200.1414999 magnetization -0.0257140 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.353866 electrons x Angstroem Tr[quadrupol] -14398.737614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003663 eV added-field ion interaction -27.265500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20630E-02 rms(broyden)= 0.20627E-02 rms(prec ) = 0.27074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 14.5467 10.1250 4.0231 2.3180 2.3180 2.2008 1.4730 1.4730 1.4257 1.0707 1.0707 0.8903 0.8903 0.9127 0.9127 0.7708 0.6168 0.6168 0.6835 0.5819 0.5819 0.5233 0.4588 0.1234 0.3890 0.3626 0.3529 0.1661 0.1703 0.1711 0.1935 0.2041 0.3249 0.3168 0.3109 0.3036 0.2282 0.2865 0.2712 0.2419 0.2473 0.2473 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.38314037 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403248.08808846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60689061 PAW double counting = 61215.08695284 -59593.25618694 entropy T*S EENTRO = -0.00192830 eigenvalues EBANDS = -2433.48398580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96277590 eV energy without entropy = -414.96084761 energy(sigma->0) = -414.96213314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7066 total energy-change (2. order) :-0.1238296E-02 (-0.1697250E-05) number of electron 674.0000009 magnetization -0.0349876 augmentation part 200.1417238 magnetization -0.0250446 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.358382 electrons x Angstroem Tr[quadrupol] -14398.512453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003757 eV added-field ion interaction -32.959813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24201E-02 rms(broyden)= 0.24199E-02 rms(prec ) = 0.29660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 14.6408 10.2112 4.2421 2.3311 2.3311 2.3512 1.4803 1.4803 1.4566 1.1367 1.1367 0.9264 0.9264 0.9441 0.8713 0.8713 0.6118 0.6118 0.6550 0.5900 0.5900 0.5279 0.4548 0.1234 0.4164 0.3872 0.3617 0.1661 0.1703 0.1711 0.1935 0.2041 0.3337 0.3253 0.3156 0.3079 0.2981 0.2280 0.2745 0.2708 0.2419 0.2472 0.2472 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.68873325 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403248.99392056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60705033 PAW double counting = 61214.76647120 -59592.93627522 entropy T*S EENTRO = -0.00192257 eigenvalues EBANDS = -2426.88458041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96401420 eV energy without entropy = -414.96209163 energy(sigma->0) = -414.96337335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6727 total energy-change (2. order) :-0.7441500E-03 (-0.1091570E-05) number of electron 674.0000009 magnetization -0.0226623 augmentation part 200.1418660 magnetization -0.0122813 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.361015 electrons x Angstroem Tr[quadrupol] -14398.429875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003813 eV added-field ion interaction -35.356284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20531E-02 rms(broyden)= 0.20528E-02 rms(prec ) = 0.23778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 12.0652 9.6135 3.2937 2.5436 2.2178 1.5981 1.5981 1.7236 1.7236 1.1144 1.1144 0.8884 0.8884 0.7094 0.7094 0.6003 0.6003 0.5668 0.5582 0.5582 0.1101 0.4062 0.4062 0.1662 0.1705 0.1718 0.1927 0.3669 0.3431 0.3431 0.3261 0.3159 0.2941 0.2303 0.2720 0.2432 0.2432 0.2569 0.2517 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.29220720 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403249.57559568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60719915 PAW double counting = 61214.68832768 -59592.85855728 entropy T*S EENTRO = -0.00191967 eigenvalues EBANDS = -2423.90684953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96475835 eV energy without entropy = -414.96283868 energy(sigma->0) = -414.96411846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6509 total energy-change (2. order) :-0.3141789E-03 (-0.6374514E-06) number of electron 674.0000009 magnetization -0.0150947 augmentation part 200.1419667 magnetization -0.0077263 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.362394 electrons x Angstroem Tr[quadrupol] -14398.392106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003842 eV added-field ion interaction -36.572571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12922E-02 rms(broyden)= 0.12918E-02 rms(prec ) = 0.13685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2524 11.9631 10.1694 3.2591 2.5574 1.5959 1.5959 2.1853 1.8468 1.8468 1.1791 1.1791 0.8896 0.8896 0.7523 0.7523 0.6007 0.6007 0.6203 0.5716 0.5716 0.0887 0.3849 0.3849 0.4154 0.3886 0.1661 0.1705 0.1705 0.1926 0.3511 0.3475 0.3162 0.3162 0.2931 0.2716 0.2311 0.2518 0.2434 0.2434 0.2480 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.07589076 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403249.96540809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60763278 PAW double counting = 61214.75454919 -59592.92524624 entropy T*S EENTRO = -0.00192199 eigenvalues EBANDS = -2422.30099872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96507253 eV energy without entropy = -414.96315054 energy(sigma->0) = -414.96443187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6131 total energy-change (2. order) :-0.2077403E-03 (-0.5013463E-06) number of electron 674.0000009 magnetization -0.0120309 augmentation part 200.1420908 magnetization -0.0070092 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.363594 electrons x Angstroem Tr[quadrupol] -14398.406330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003868 eV added-field ion interaction -36.693639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91196E-03 rms(broyden)= 0.91140E-03 rms(prec ) = 0.10013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2553 11.7685 10.6061 3.2252 2.5484 1.5839 1.5839 2.1486 2.0112 2.0112 1.4160 1.1555 0.8901 0.8901 0.8537 0.7455 0.6747 0.6747 0.6030 0.6030 0.6211 0.0714 0.4453 0.4055 0.4055 0.3930 0.1661 0.1704 0.1704 0.1927 0.3551 0.3463 0.3366 0.3160 0.3064 0.2915 0.2717 0.2314 0.2519 0.2434 0.2434 0.2481 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.95479659 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403250.29761024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60783821 PAW double counting = 61214.82648826 -59592.99814552 entropy T*S EENTRO = -0.00192421 eigenvalues EBANDS = -2421.84715313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96528027 eV energy without entropy = -414.96335606 energy(sigma->0) = -414.96463887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6099 total energy-change (2. order) :-0.9123032E-04 (-0.3513012E-06) number of electron 674.0000009 magnetization -0.0087743 augmentation part 200.1422497 magnetization -0.0050666 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.362634 electrons x Angstroem Tr[quadrupol] -14399.349929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003847 eV added-field ion interaction -18.203399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18290E-02 rms(broyden)= 0.18287E-02 rms(prec ) = 0.26056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 11.2878 11.2878 3.3647 2.5457 1.5720 1.5720 2.1631 2.0146 2.0146 1.5562 1.1486 0.9053 0.9053 0.8636 0.7173 0.7173 0.7377 0.5997 0.5997 0.6194 0.0300 0.4182 0.4182 0.4387 0.4387 0.1660 0.1700 0.1700 0.3793 0.1931 0.3495 0.3495 0.3271 0.3173 0.3032 0.2908 0.2711 0.2294 0.2513 0.2432 0.2432 0.2471 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.44505708 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403250.48825632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60775549 PAW double counting = 61214.85839411 -59593.03049302 entropy T*S EENTRO = -0.00192533 eigenvalues EBANDS = -2440.14633328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96537150 eV energy without entropy = -414.96344617 energy(sigma->0) = -414.96472972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3644 total energy-change (2. order) : 0.3684137E-05 (-0.6615017E-07) number of electron 674.0000009 magnetization -0.0087743 augmentation part 200.1422497 magnetization -0.0050666 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.362344 electrons x Angstroem Tr[quadrupol] -14399.788581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003841 eV added-field ion interaction -9.540084 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.10837872 Ewald energy TEWEN = 353262.83979646 -Hartree energ DENC = -403250.48467762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60761373 PAW double counting = 61214.86619257 -59593.03814735 entropy T*S EENTRO = -0.00192682 eigenvalues EBANDS = -2448.81323082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96536782 eV energy without entropy = -414.96344100 energy(sigma->0) = -414.96472554 -------------------------------------------------------------------------------------------------------- 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 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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) -37.72635 E6 (eV) : -19.9524 E8 (eV) : -17.7740 % E8 : 47.11 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388883.49049388101.72421************ -492.00325 -166.76975 42.46485 Hartree399176.09314398592.90803************ -314.04279 -147.43148 56.33693 E(xc) -2989.70643 -2990.32820 -3008.55400 -0.78334 -0.12343 -0.07170 Local ************************806059.49067 786.81210 310.38653 -107.53647 n-local 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-.136E+02 -.347E-03 0.166E-03 -.142E-01 ----------------------------------------------------------------------------------------------- -.633E+02 -.136E+02 -.270E+01 0.568E-13 -.711E-13 -.191E-10 0.633E+02 0.135E+02 -.976E+00 -.808E-03 0.153E-02 0.367E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00189 6.36653 0.01997 0.003198 -0.003361 -0.004573 9.61855 8.76683 0.01515 0.003502 -0.002756 0.006657 8.23278 6.36720 0.02030 -0.001453 -0.003371 -0.022532 6.84465 8.76743 0.02603 -0.000517 -0.001602 -0.009958 12.38685 3.96487 0.02122 0.005494 -0.001309 -0.005167 11.00402 1.56254 0.03023 0.000691 -0.001536 -0.001210 9.61825 3.96476 0.02307 -0.000593 -0.003223 -0.014791 2.68933 1.56524 0.02150 -0.001607 0.001869 0.004198 15.15972 8.76668 0.03014 0.003420 -0.002428 -0.002109 13.77171 6.36776 0.01659 0.003919 -0.002017 -0.004836 12.38718 8.76600 0.02188 0.003545 -0.001215 0.004619 5.45873 6.36703 0.01628 0.002077 -0.005170 -0.010706 8.23097 1.56217 0.02645 0.001531 0.001598 -0.002587 6.84704 3.96352 0.02016 -0.002731 0.000495 -0.007125 5.45993 1.56337 0.02637 0.002138 -0.001100 -0.005153 4.07325 3.96386 0.01789 0.003416 0.001680 -0.013606 12.38787 7.16165 2.31775 0.003430 -0.002597 -0.003649 11.00440 4.75811 2.31768 -0.001520 -0.001117 -0.014995 9.61917 7.16456 2.31411 -0.002055 -0.003168 -0.009978 13.77372 4.76050 2.30774 0.007245 0.001650 0.003834 11.00406 9.56091 2.32292 0.000588 0.000143 0.002133 4.07887 2.36231 2.32216 -0.004087 0.001099 -0.017558 8.23566 9.56635 2.31433 -0.004244 -0.004347 0.002094 12.39406 2.35796 2.32201 0.000732 0.009625 0.003224 8.23305 4.76003 2.31122 -0.004458 0.005319 -0.012602 6.84373 7.16178 2.31194 0.004459 -0.000520 -0.005021 5.45941 4.75864 2.30665 -0.000440 0.008759 -0.000875 15.15995 7.15966 2.31568 0.003383 -0.001490 -0.002672 9.61957 2.35566 2.32091 -0.002086 0.005849 -0.003715 13.77307 9.56094 2.32625 0.006246 0.000568 -0.004724 6.84608 2.35939 2.32228 0.001304 0.000189 -0.008796 16.54740 9.55641 2.33325 0.002101 -0.002065 -0.002522 5.46284 3.15400 4.57709 -0.011505 -0.001194 -0.028603 4.06900 5.55326 4.55325 0.007800 0.006288 0.002050 2.68505 3.15298 4.57528 0.012337 0.006976 0.008972 12.38461 5.55123 4.56976 0.002776 0.003440 -0.012532 6.84582 0.75618 4.58733 0.005173 0.006731 -0.009258 11.00245 7.95751 4.58163 0.002972 0.005570 -0.015444 4.07383 0.75968 4.58316 -0.000466 -0.002701 -0.010856 13.77449 7.96293 4.57651 -0.002166 -0.005532 -0.004341 9.62373 5.55403 4.56457 -0.006288 -0.000120 -0.012060 8.24216 3.15078 4.56886 -0.016788 0.014099 0.007915 6.84729 5.55769 4.55256 -0.000641 -0.012323 0.003369 11.00804 3.14472 4.57786 -0.011427 0.019743 -0.005143 8.23104 7.97426 4.56059 0.006577 -0.015031 -0.005083 1.30150 0.75633 4.58733 0.001023 -0.000934 -0.016882 5.45976 7.95433 4.58729 0.001306 -0.004157 -0.013355 9.61973 0.75277 4.59045 -0.006940 0.006134 -0.009470 6.84714 3.93997 6.83786 -0.008664 0.016137 0.003544 5.45460 1.54274 6.88725 0.015434 0.022616 -0.016666 4.04987 3.94421 6.84637 0.045136 -0.000125 -0.020858 8.23190 1.54710 6.88722 0.000465 0.021278 -0.003302 5.45698 6.35419 6.84227 0.002823 -0.001990 -0.037540 15.15466 8.75498 6.89212 0.003079 0.000181 -0.009796 13.75567 6.36048 6.84225 -0.001858 0.005448 -0.001800 12.38544 8.75519 6.88747 0.001094 0.011318 -0.012923 2.68031 1.54652 6.88731 0.006368 0.002579 -0.017927 12.38036 3.95045 6.87908 -0.007166 0.005157 -0.019501 11.00049 1.54855 6.89405 -0.006574 0.010231 -0.027124 9.62979 3.94850 6.86693 -0.018958 -0.016341 -0.045457 9.61808 8.75993 6.88222 -0.006088 -0.011353 -0.021577 8.24849 6.37681 6.81920 -0.018245 0.068470 -0.189121 6.84728 8.75954 6.88611 -0.001070 -0.013657 -0.022471 11.00381 6.35634 6.88030 -0.013986 -0.009187 -0.037155 8.27928 3.75609 9.43190 -1.132405 3.130723 0.725783 8.13923 5.40106 8.73224 0.793517 1.116673 -1.094224 5.55462 4.84313 9.55922 -0.356900 0.427906 -0.169429 4.71042 6.16992 9.53428 -0.027993 -0.241815 0.006742 7.74111 4.93580 9.46990 0.093981 -2.941242 -0.476769 4.69288 5.23235 9.24662 0.360040 0.014300 0.218987 8.71040 3.39611 10.81888 -2.746206 0.449899 2.232826 6.33375 4.68834 11.44326 -1.379808 -0.811721 0.013889 7.69621 4.31671 11.65976 4.383609 -1.276928 -0.692710 ----------------------------------------------------------------------------------- total drift: -0.000166 -0.000013 -0.004768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.6917198215 eV energy without entropy= -452.6897930007 energy(sigma->0) = -452.69107755 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 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 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 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 7.839 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.193 7.832 48 0.365 0.273 7.198 7.836 49 0.369 0.215 7.215 7.799 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.209 7.787 52 0.375 0.215 7.203 7.793 53 0.365 0.215 7.210 7.790 54 0.375 0.213 7.205 7.793 55 0.376 0.215 7.208 7.800 56 0.376 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.376 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.210 7.802 61 0.376 0.216 7.201 7.793 62 0.382 0.225 7.220 7.827 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.203 7.793 65 0.838 0.419 0.194 1.450 66 1.222 0.751 0.374 2.347 67 1.138 0.627 0.338 2.103 68 1.171 0.620 0.346 2.137 69 0.152 0.630 0.000 0.781 70 0.148 0.637 0.000 0.785 71 0.157 0.611 0.000 0.768 72 0.156 0.625 0.000 0.781 73 0.533 0.671 0.093 1.297 -------------------------------------------------- tot 29.20 21.20 462.20 512.60 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 0.000 0.000 -0.000 0.000 67 0.000 0.000 0.000 0.000 68 0.000 0.000 0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 0.000 0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5555.010 User time (sec): 4533.638 System time (sec): 1021.371 Elapsed time (sec): 5559.814 Maximum memory used (kb): 210424. Average memory used (kb): N/A Minor page faults: 533287 Major page faults: 10 Voluntary context switches: 3617