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 2024.09.20 01:37:29 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 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.410 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 21 2.80 19 2.80 3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 14 2.77 4 2.77 19 2.79 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 32 2.80 26 2.80 5 0.910 0.412 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.80 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80 25 2.81 8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 22 2.80 24 2.80 9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80 28 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80 28 2.80 11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.160 0.662 0.001- 14 2.77 4 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.80 13 0.660 0.162 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80 30 2.80 14 0.410 0.413 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.80 25 2.80 31 2.80 15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 20 2.77 19 2.77 18 2.77 28 2.78 10 2.80 1 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 20 2.77 44 2.77 24 2.77 7 2.80 5 2.80 1 2.80 19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 27 2.77 17 2.77 22 2.77 24 2.77 18 2.77 16 2.79 5 2.79 10 2.80 21 0.494 0.996 0.080- 39 2.76 23 2.77 19 2.77 37 2.77 38 2.77 22 2.77 17 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 35 2.76 23 2.77 31 2.77 33 2.77 24 2.77 39 2.77 21 2.77 27 2.77 20 2.77 15 2.79 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.77 19 2.77 24 2.77 21 2.77 22 2.77 46 2.77 32 2.77 26 2.78 45 2.78 4 2.79 2 2.80 8 2.80 24 0.994 0.245 0.080- 35 2.75 46 2.77 23 2.77 22 2.77 29 2.77 20 2.77 44 2.77 18 2.77 32 2.78 6 2.80 5 2.80 8 2.80 25 0.493 0.496 0.080- 41 2.76 43 2.76 26 2.77 27 2.77 42 2.77 18 2.77 19 2.77 31 2.77 29 2.78 14 2.80 3 2.80 7 2.81 26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 23 2.78 47 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.76 28 2.77 26 2.77 33 2.77 25 2.77 43 2.77 31 2.77 20 2.77 22 2.77 14 2.80 16 2.80 12 2.80 28 0.994 0.745 0.080- 34 2.76 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78 47 2.78 12 2.80 9 2.80 10 2.80 29 0.744 0.245 0.080- 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 48 2.77 31 2.77 25 2.78 32 2.78 6 2.80 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.76 37 2.77 22 2.77 27 2.77 42 2.77 21 2.77 25 2.77 30 2.77 29 2.77 14 2.80 15 2.80 13 2.80 32 0.994 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 29 2.78 24 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.77 43 2.77 27 2.77 22 2.77 42 2.77 39 2.77 34 2.78 35 2.79 49 2.79 50 2.81 34 0.077 0.578 0.157- 27 2.76 20 2.76 28 2.76 47 2.76 36 2.77 35 2.77 33 2.78 40 2.78 43 2.78 51 2.79 55 2.79 53 2.80 35 0.077 0.328 0.158- 51 2.74 24 2.75 22 2.76 46 2.77 44 2.77 20 2.77 36 2.77 39 2.77 34 2.77 33 2.79 58 2.81 57 2.82 36 0.827 0.578 0.158- 18 2.75 20 2.77 55 2.77 41 2.77 44 2.77 17 2.77 35 2.77 38 2.77 34 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78 38 2.78 50 2.79 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.77 45 2.77 21 2.77 36 2.77 40 2.77 39 2.77 41 2.78 37 2.78 61 2.80 56 2.80 64 2.81 39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 38 2.77 33 2.77 46 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 17 2.77 48 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.80 54 2.80 41 0.577 0.578 0.158- 42 2.76 25 2.76 44 2.77 43 2.77 36 2.77 18 2.77 45 2.77 38 2.78 19 2.78 62 2.79 64 2.79 60 2.83 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 37 2.77 31 2.77 25 2.77 33 2.77 43 2.77 49 2.78 52 2.81 60 2.82 43 0.328 0.578 0.158- 47 2.76 25 2.76 41 2.77 33 2.77 27 2.77 26 2.77 45 2.77 42 2.77 34 2.78 53 2.79 62 2.79 49 2.81 44 0.827 0.328 0.158- 42 2.76 41 2.77 48 2.77 36 2.77 35 2.77 29 2.77 46 2.77 24 2.77 18 2.77 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 38 2.77 39 2.77 47 2.77 46 2.77 43 2.77 41 2.77 23 2.78 61 2.79 63 2.80 62 2.81 46 0.077 0.078 0.158- 32 2.75 48 2.77 35 2.77 24 2.77 23 2.77 45 2.77 44 2.77 39 2.78 47 2.78 57 2.79 59 2.80 63 2.80 47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.77 63 2.78 26 2.78 46 2.78 28 2.78 48 2.79 54 2.79 32 2.79 48 0.827 0.078 0.158- 32 2.76 46 2.77 42 2.77 40 2.77 30 2.77 44 2.77 37 2.77 29 2.77 47 2.79 59 2.79 54 2.80 52 2.81 49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.79 43 2.81 51 2.82 50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80 33 2.81 51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81 49 2.82 52 0.661 0.161 0.238- 49 2.74 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81 42 2.81 53 0.162 0.659 0.237- 68 2.68 47 2.77 62 2.79 43 2.79 49 2.79 55 2.80 34 2.80 54 2.80 51 2.80 63 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.80 40 2.80 48 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 34 2.79 53 2.80 51 2.81 56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 52 2.77 54 2.77 64 2.78 38 2.80 37 2.80 40 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 58 2.76 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80 46 2.80 60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.76 52 2.77 62 2.77 64 2.77 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 63 2.76 62 2.77 64 2.77 56 2.77 57 2.77 50 2.77 45 2.79 38 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.30 64 2.76 61 2.77 60 2.77 63 2.78 53 2.79 41 2.79 49 2.79 43 2.79 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.80 53 2.80 46 2.80 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.604 0.338 0.326- 71 1.02 66 2.24 66 0.452 0.560 0.309- 69 1.00 65 2.24 62 2.30 67 0.244 0.504 0.328- 70 1.00 68 1.58 68 0.115 0.657 0.327- 70 0.98 67 1.58 53 2.68 69 0.426 0.599 0.340- 66 1.00 70 0.156 0.567 0.311- 68 0.98 67 1.00 71 0.593 0.343 0.360- 65 1.02 72 0.348 0.446 0.381- 73 0.459 0.482 0.382- 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660174700 0.662528610 0.001120840 0.410322690 0.912621080 0.000983110 0.410396120 0.662577860 0.001278500 0.160251030 0.912560850 0.001307050 0.910251610 0.412436140 0.001201880 0.910442160 0.162443160 0.001189400 0.660333430 0.412583350 0.001156870 0.160172520 0.162582670 0.000930810 0.910355410 0.912569970 0.001435760 0.910111430 0.662620240 0.001165000 0.660124960 0.912595240 0.001185880 0.160395000 0.662481700 0.001216850 0.660303740 0.162492660 0.001159710 0.410418550 0.412509380 0.001367130 0.410336490 0.162428810 0.001217120 0.160359080 0.412408050 0.001204480 0.743673600 0.745565690 0.080123900 0.743577910 0.495489730 0.080254860 0.493482400 0.745822210 0.080207670 0.993779000 0.495585980 0.079996530 0.493720580 0.995531160 0.080233140 0.243834990 0.245493790 0.080099290 0.243862690 0.995638870 0.079989640 0.994017240 0.245345340 0.080228500 0.493450370 0.495819180 0.080406330 0.243622770 0.745371570 0.080472220 0.243769240 0.495576210 0.080289370 0.994175050 0.745276670 0.080383310 0.743984410 0.245428130 0.080162200 0.743725150 0.995514360 0.080272220 0.493609030 0.245637550 0.080313520 0.994408910 0.994425330 0.080682760 0.328089710 0.328098850 0.157880020 0.077040000 0.577949080 0.157490660 0.076744260 0.327843990 0.157541700 0.826941860 0.577830440 0.157612090 0.577572220 0.078675320 0.157975550 0.577381530 0.828098520 0.157888140 0.327289930 0.078269640 0.157823700 0.826992180 0.828948090 0.157819290 0.577345390 0.577811550 0.158156340 0.578232160 0.328192290 0.158057100 0.327603870 0.578077160 0.158195370 0.826899960 0.328218800 0.158138360 0.327406550 0.828351100 0.157935130 0.077059480 0.078080900 0.157855870 0.078417370 0.826419660 0.159109800 0.827499580 0.078289530 0.158016080 0.413758230 0.408222090 0.236898140 0.411717110 0.159932470 0.236986150 0.160655640 0.406640750 0.235023080 0.661182340 0.160670240 0.237514740 0.161617720 0.658666400 0.236848110 0.909752720 0.911801570 0.237204200 0.908043420 0.661637070 0.235697280 0.660217190 0.911453120 0.236933250 0.161026780 0.159667430 0.236914350 0.909953020 0.410561860 0.237021010 0.910657660 0.160830820 0.237059400 0.661371570 0.410212020 0.238155630 0.411134660 0.910364630 0.236905540 0.411880780 0.660556450 0.236970940 0.161444120 0.911346010 0.237102590 0.660567030 0.660553670 0.237011520 0.604166020 0.337745080 0.325662130 0.452486040 0.560404340 0.308758980 0.243835460 0.503853250 0.328046300 0.115440500 0.656859270 0.327435290 0.425736220 0.598909950 0.340466760 0.155982300 0.567337710 0.310983510 0.593046250 0.343367420 0.360467340 0.347767810 0.445640840 0.380868420 0.458765280 0.481968490 0.382115680 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) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 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) 0.66017470 0.66252861 0.00112084 0.41032269 0.91262108 0.00098311 0.41039612 0.66257786 0.00127850 0.16025103 0.91256085 0.00130705 0.91025161 0.41243614 0.00120188 0.91044216 0.16244316 0.00118940 0.66033343 0.41258335 0.00115687 0.16017252 0.16258267 0.00093081 0.91035541 0.91256997 0.00143576 0.91011143 0.66262024 0.00116500 0.66012496 0.91259524 0.00118588 0.16039500 0.66248170 0.00121685 0.66030374 0.16249266 0.00115971 0.41041855 0.41250938 0.00136713 0.41033649 0.16242881 0.00121712 0.16035908 0.41240805 0.00120448 0.74367360 0.74556569 0.08012390 0.74357791 0.49548973 0.08025486 0.49348240 0.74582221 0.08020767 0.99377900 0.49558598 0.07999653 0.49372058 0.99553116 0.08023314 0.24383499 0.24549379 0.08009929 0.24386269 0.99563887 0.07998964 0.99401724 0.24534534 0.08022850 0.49345037 0.49581918 0.08040633 0.24362277 0.74537157 0.08047222 0.24376924 0.49557621 0.08028937 0.99417505 0.74527667 0.08038331 0.74398441 0.24542813 0.08016220 0.74372515 0.99551436 0.08027222 0.49360903 0.24563755 0.08031352 0.99440891 0.99442533 0.08068276 0.32808971 0.32809885 0.15788002 0.07704000 0.57794908 0.15749066 0.07674426 0.32784399 0.15754170 0.82694186 0.57783044 0.15761209 0.57757222 0.07867532 0.15797555 0.57738153 0.82809852 0.15788814 0.32728993 0.07826964 0.15782370 0.82699218 0.82894809 0.15781929 0.57734539 0.57781155 0.15815634 0.57823216 0.32819229 0.15805710 0.32760387 0.57807716 0.15819537 0.82689996 0.32821880 0.15813836 0.32740655 0.82835110 0.15793513 0.07705948 0.07808090 0.15785587 0.07841737 0.82641966 0.15910980 0.82749958 0.07828953 0.15801608 0.41375823 0.40822209 0.23689814 0.41171711 0.15993247 0.23698615 0.16065564 0.40664075 0.23502308 0.66118234 0.16067024 0.23751474 0.16161772 0.65866640 0.23684811 0.90975272 0.91180157 0.23720420 0.90804342 0.66163707 0.23569728 0.66021719 0.91145312 0.23693325 0.16102678 0.15966743 0.23691435 0.90995302 0.41056186 0.23702101 0.91065766 0.16083082 0.23705940 0.66137157 0.41021202 0.23815563 0.41113466 0.91036463 0.23690554 0.41188078 0.66055645 0.23697094 0.16144412 0.91134601 0.23710259 0.66056703 0.66055367 0.23701152 0.60416602 0.33774508 0.32566213 0.45248604 0.56040434 0.30875898 0.24383546 0.50385325 0.32804630 0.11544050 0.65685927 0.32743529 0.42573622 0.59890995 0.34046676 0.15598230 0.56733771 0.31098351 0.59304625 0.34336742 0.36046734 0.34776781 0.44564084 0.38086842 0.45876528 0.48196849 0.38211568 position of ions in cartesian coordinates (Angst): 10.99198356 6.36129243 0.03256311 9.60827447 8.76256433 0.02856172 8.22298676 6.36176530 0.03714351 6.83542142 8.76198603 0.03797296 12.37818610 3.96002052 0.03491751 10.99447539 1.55970388 0.03455494 9.60818460 3.96143397 0.03360986 2.67708524 1.56104339 0.02704228 15.15180327 8.76207359 0.04171229 13.76351472 6.36217221 0.03384606 12.37766370 8.76231622 0.03445267 5.45071660 6.36084202 0.03535243 8.22149046 1.56017916 0.03369237 6.83699359 3.96072374 0.03971842 5.44977492 1.55956610 0.03536027 4.06404785 3.95975082 0.03499305 12.37803923 7.15857595 2.32779260 10.99069500 4.75746257 2.33159730 9.60561673 7.16103894 2.33022632 13.76518271 4.75838672 2.32409219 10.99250623 9.55862846 2.33096628 4.06425613 2.35711751 2.32707762 8.22295419 9.55966264 2.32389202 12.38062784 2.35569216 2.33083148 8.21938259 4.76062580 2.33599787 6.83295022 7.15671210 2.33791213 5.44984629 4.75829292 2.33259990 15.15372127 7.15580092 2.33532908 9.60899812 2.35648707 2.32890531 13.76418844 9.55846716 2.33210165 6.83427254 2.35849783 2.33330152 16.53745692 9.54801079 2.34402883 5.45629661 3.15025298 4.58679547 4.05796589 5.54919901 4.57548363 2.66824226 3.14780593 4.57696646 12.37139420 5.54805988 4.57901146 6.83961733 0.75540393 4.58957085 10.99189241 7.95101791 4.58703138 4.06251406 0.75150878 4.58515924 13.76400996 7.95917509 4.58503112 9.60403870 5.54787851 4.59482324 8.23011860 3.15115015 4.59194008 6.83665215 5.55042877 4.59595715 10.98722028 3.15140469 4.59430087 8.22184529 7.95344306 4.58839655 1.28718813 0.74969659 4.58609386 5.45062063 7.93489827 4.62252355 9.60839805 0.75169976 4.59074835 6.85025391 3.91955917 6.88246250 5.45124339 1.53559740 6.88501940 4.03536505 3.90437588 6.82798748 8.22112892 1.54268112 6.90037621 5.44312285 6.32420928 6.88100900 15.14086172 8.75469577 6.89135428 13.73513675 6.35273227 6.84757462 12.37235496 8.75135012 6.88348253 2.67039585 1.53305261 6.88293344 12.36448569 3.94202456 6.88603217 10.98792669 1.54422294 6.88714749 9.60654901 3.93866556 6.91899561 9.60476818 8.74089894 6.88267748 8.22824145 6.34235666 6.88457751 6.84191468 8.75032170 6.88840226 10.98538531 6.34232997 6.88575646 8.57060009 3.24287161 9.46127055 8.12323975 5.38074255 8.97019327 5.49646382 4.83776521 9.53053644 4.92114296 6.30685805 9.51278513 8.04012108 5.75045556 9.89138077 4.87436759 5.44731355 9.03482123 8.47848348 3.29685471 10.47244587 6.32605373 4.27883665 11.06514647 7.75805192 4.62763790 11.10138238 -------------------------------------------------------------------------------------------------------- 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 4606 (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 : 9008 total energy-change (2. order) : 0.4226002E+04 (-0.2539131E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14313.327980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011994 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433166 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405532.37986127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00509059 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00195161 eigenvalues EBANDS = 2473.65013553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.00209420 eV energy without entropy = 4226.00014258 energy(sigma->0) = 4226.00144366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4331755E+04 (-0.3930477E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14313.327980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011994 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433166 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405532.37986127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00509059 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00183937 eigenvalues EBANDS = -1858.10461168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.75276526 eV energy without entropy = -105.75460464 energy(sigma->0) = -105.75337839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3208708E+03 (-0.3004969E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14313.327980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011994 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433166 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405532.37986127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00509059 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00567398 eigenvalues EBANDS = -2178.97927553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.62359450 eV energy without entropy = -426.62926848 energy(sigma->0) = -426.62548583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.8469317E+01 (-0.8366186E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14313.327980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011994 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433166 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405532.37986127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00509059 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01055982 eigenvalues EBANDS = -2187.45347884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09291197 eV energy without entropy = -435.10347179 energy(sigma->0) = -435.09643191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.2831852E+00 (-0.2823035E+00) number of electron 674.0000010 magnetization 69.7867369 augmentation part 188.7164773 magnetization 54.6229447 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14313.327980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99090E+01 rms(broyden)= 0.99086E+01 rms(prec ) = 0.99765E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433166 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405532.37986127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.00509059 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01065420 eigenvalues EBANDS = -2187.73675844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.37609719 eV energy without entropy = -435.38675139 energy(sigma->0) = -435.37964859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9713 total energy-change (2. order) : 0.5742463E+02 (-0.1149189E+02) number of electron 674.0000010 magnetization 66.4577428 augmentation part 198.5227480 magnetization 48.0286091 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.094051 electrons x Angstroem Tr[quadrupol] -14304.156591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000259 eV added-field ion interaction -0.062138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67356E+01 rms(broyden)= 0.67354E+01 rms(prec ) = 0.69254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0650 1.0650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58994078 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404802.85315816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.28334569 PAW double counting = 52043.03382503 -50334.19912467 entropy T*S EENTRO = 0.00024469 eigenvalues EBANDS = -2778.01505866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.95146293 eV energy without entropy = -377.95170762 energy(sigma->0) = -377.95154450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9945 total energy-change (2. order) :-0.1208228E+03 (-0.1607179E+02) number of electron 674.0000010 magnetization 63.3986491 augmentation part 194.4825455 magnetization 52.5418164 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.034412 electrons x Angstroem Tr[quadrupol] -14327.112869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031304 eV added-field ion interaction -20.920737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90014E+01 rms(broyden)= 0.90012E+01 rms(prec ) = 0.10094E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8776 1.4052 0.3500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.70029708 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405610.49115411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.20125151 PAW double counting = 57139.00756145 -55476.29542189 entropy T*S EENTRO = -0.00508932 eigenvalues EBANDS = -2010.10026678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.77429970 eV energy without entropy = -498.76921038 energy(sigma->0) = -498.77260326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9929 total energy-change (2. order) : 0.9961848E+02 (-0.6178609E+01) number of electron 674.0000011 magnetization 61.9451642 augmentation part 201.0062038 magnetization 46.8371696 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.884540 electrons x Angstroem Tr[quadrupol] -14316.627327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022890 eV added-field ion interaction 17.889620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46132E+01 rms(broyden)= 0.46130E+01 rms(prec ) = 0.57542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8772 1.7740 0.5625 0.2951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.51906787 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405038.65291974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.99034927 PAW double counting = 60253.84765947 -58625.48663414 entropy T*S EENTRO = 0.00211575 eigenvalues EBANDS = -2491.58397619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.15581535 eV energy without entropy = -399.15793110 energy(sigma->0) = -399.15652060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.1119332E+03 (-0.4682378E+01) number of electron 674.0000010 magnetization 59.5501214 augmentation part 197.3903045 magnetization 46.4275021 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -3.162643 electrons x Angstroem Tr[quadrupol] -14308.656306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.292623 eV added-field ion interaction -45.091381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87861E+01 rms(broyden)= 0.87858E+01 rms(prec ) = 0.12291E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 2.1917 0.7491 0.3040 0.1212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.26833337 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404912.05328788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.06884060 PAW double counting = 61011.04244181 -59387.93883309 entropy T*S EENTRO = 0.00314155 eigenvalues EBANDS = -2660.68813195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -511.08897323 eV energy without entropy = -511.09211478 energy(sigma->0) = -511.09002041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10561 total energy-change (2. order) : 0.1196977E+03 (-0.4409354E+01) number of electron 674.0000011 magnetization 57.9523239 augmentation part 201.4911257 magnetization 40.4678687 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 1.009699 electrons x Angstroem Tr[quadrupol] -14316.605223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029826 eV added-field ion interaction 20.420936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40548E+01 rms(broyden)= 0.40545E+01 rms(prec ) = 0.44738E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7585 2.2964 0.7547 0.3808 0.2561 0.1043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.04344809 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405045.28218169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.84657481 PAW double counting = 62170.60253580 -60558.33016784 entropy T*S EENTRO = -0.00062157 eigenvalues EBANDS = -2466.47940898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.39129902 eV energy without entropy = -391.39067746 energy(sigma->0) = -391.39109183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9781 total energy-change (2. order) : 0.1763630E+02 (-0.7975598E+00) number of electron 674.0000010 magnetization 57.0196409 augmentation part 201.5379637 magnetization 40.0696298 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.333628 electrons x Angstroem Tr[quadrupol] -14315.599854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003256 eV added-field ion interaction 4.756705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18601E+01 rms(broyden)= 0.18601E+01 rms(prec ) = 0.19798E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7274 1.9750 0.8174 0.8174 0.3383 0.3103 0.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.40578599 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405054.05768879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.17067637 PAW double counting = 62536.15179463 -60925.67447684 entropy T*S EENTRO = -0.00681995 eigenvalues EBANDS = -2421.95278932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.75499555 eV energy without entropy = -373.74817560 energy(sigma->0) = -373.75272223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.4181679E+01 (-0.5400642E+00) number of electron 674.0000010 magnetization 56.0974148 augmentation part 200.9926127 magnetization 39.5345960 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.008647 electrons x Angstroem Tr[quadrupol] -14314.803549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.005713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12490E+01 rms(broyden)= 0.12489E+01 rms(prec ) = 0.13211E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6993 1.9287 0.8623 0.8623 0.5257 0.3051 0.3051 0.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65804875 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405054.82092488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.04905688 PAW double counting = 61804.39821507 -60184.25074633 entropy T*S EENTRO = -0.00311250 eigenvalues EBANDS = -2427.17573379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.93667443 eV energy without entropy = -377.93356193 energy(sigma->0) = -377.93563693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10218 total energy-change (2. order) :-0.2738501E+01 (-0.1442178E+00) number of electron 674.0000010 magnetization 54.1267762 augmentation part 200.8478688 magnetization 37.8671826 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.043566 electrons x Angstroem Tr[quadrupol] -14315.108303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction -0.361168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11630E+01 rms(broyden)= 0.11630E+01 rms(prec ) = 0.12336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6969 1.9647 0.9361 0.9361 0.7173 0.1059 0.3266 0.3266 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29111413 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405073.16823564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.82964633 PAW double counting = 61776.66497479 -60155.51526266 entropy T*S EENTRO = -0.00330067 eigenvalues EBANDS = -2409.98263382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67517516 eV energy without entropy = -380.67187449 energy(sigma->0) = -380.67407494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10135 total energy-change (2. order) :-0.2520311E+01 (-0.7604742E-01) number of electron 674.0000010 magnetization 51.4525434 augmentation part 200.6367678 magnetization 35.3781352 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.055567 electrons x Angstroem Tr[quadrupol] -14316.258420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -0.626453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98784E+00 rms(broyden)= 0.98782E+00 rms(prec ) = 0.10224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7442 2.0940 1.1007 1.1007 0.8920 0.5515 0.1059 0.3134 0.3134 0.2259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.02579401 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405116.12819416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.92186677 PAW double counting = 61845.82830431 -60224.38250738 entropy T*S EENTRO = -0.00581957 eigenvalues EBANDS = -2367.66345248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19548614 eV energy without entropy = -383.18966657 energy(sigma->0) = -383.19354629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) :-0.3600248E+01 (-0.7232367E-01) number of electron 674.0000010 magnetization 49.0318697 augmentation part 200.4504546 magnetization 33.2471779 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.008087 electrons x Angstroem Tr[quadrupol] -14317.711840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.042914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90269E+00 rms(broyden)= 0.90267E+00 rms(prec ) = 0.96199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7282 2.1438 1.1544 1.1544 0.9599 0.5907 0.1059 0.3545 0.3023 0.3023 0.2134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60942216 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405164.66337369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.48063062 PAW double counting = 61897.25802821 -60275.72977512 entropy T*S EENTRO = -0.00617514 eigenvalues EBANDS = -2320.95301378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.79573437 eV energy without entropy = -386.78955922 energy(sigma->0) = -386.79367599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10654 total energy-change (2. order) :-0.3109516E+01 (-0.6446650E-01) number of electron 674.0000010 magnetization 45.1537526 augmentation part 200.3207838 magnetization 29.7590686 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.010168 electrons x Angstroem Tr[quadrupol] -14318.623517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.023619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70556E+00 rms(broyden)= 0.70554E+00 rms(prec ) = 0.76268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7592 1.8039 1.8039 1.0860 0.8664 0.8664 0.6926 0.1059 0.3160 0.3160 0.2808 0.2136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67595415 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405195.74500736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.48167488 PAW double counting = 61874.84305095 -60253.12811157 entropy T*S EENTRO = -0.00777200 eigenvalues EBANDS = -2291.23356146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.90525003 eV energy without entropy = -389.89747803 energy(sigma->0) = -389.90265936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11912 total energy-change (2. order) :-0.5314021E+01 (-0.1748574E+00) number of electron 674.0000010 magnetization 40.8074336 augmentation part 200.1737120 magnetization 26.5634107 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.079307 electrons x Angstroem Tr[quadrupol] -14319.498333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 0.289020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72234E+00 rms(broyden)= 0.72231E+00 rms(prec ) = 0.76705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8220 2.3977 2.3977 0.9141 0.9141 0.9692 0.7027 0.1059 0.3673 0.3133 0.3133 0.2554 0.2128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94117395 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405221.66539276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.39108292 PAW double counting = 61717.57365754 -60094.78555596 entropy T*S EENTRO = -0.00985725 eigenvalues EBANDS = -2268.87290201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.21927120 eV energy without entropy = -395.20941394 energy(sigma->0) = -395.21598544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12049 total energy-change (2. order) :-0.4647322E+01 (-0.1894385E+00) number of electron 674.0000010 magnetization 38.2527468 augmentation part 200.1145294 magnetization 25.5220300 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.183516 electrons x Angstroem Tr[quadrupol] -14319.755817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000985 eV added-field ion interaction -5.354193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72768E+00 rms(broyden)= 0.72767E+00 rms(prec ) = 0.83420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8113 2.5490 2.5490 0.9313 0.9313 0.8254 0.8254 0.1059 0.3795 0.3795 0.3023 0.3023 0.2534 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.29715921 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405235.84731321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.74624008 PAW double counting = 61533.47615956 -59909.22595115 entropy T*S EENTRO = -0.01355551 eigenvalues EBANDS = -2252.50785418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.86659283 eV energy without entropy = -399.85303732 energy(sigma->0) = -399.86207433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11242 total energy-change (2. order) :-0.2511896E+01 (-0.7396194E-01) number of electron 674.0000010 magnetization 35.3884591 augmentation part 200.1107862 magnetization 23.7818829 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.196811 electrons x Angstroem Tr[quadrupol] -14319.789582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001133 eV added-field ion interaction -8.678136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67357E+00 rms(broyden)= 0.67356E+00 rms(prec ) = 0.75139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7988 2.6425 2.6425 0.9817 0.9817 0.7943 0.7943 0.4591 0.4591 0.1059 0.3066 0.3066 0.2775 0.2212 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.97306842 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405234.97994220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.07355154 PAW double counting = 61464.68348123 -59839.83551676 entropy T*S EENTRO = -0.02102803 eigenvalues EBANDS = -2251.48062520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.37848863 eV energy without entropy = -402.35746061 energy(sigma->0) = -402.37147929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11602 total energy-change (2. order) :-0.2501802E+01 (-0.7602253E-01) number of electron 674.0000010 magnetization 30.6393806 augmentation part 200.0817894 magnetization 20.2577433 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.178096 electrons x Angstroem Tr[quadrupol] -14319.936289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000928 eV added-field ion interaction -7.852936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58250E+00 rms(broyden)= 0.58249E+00 rms(prec ) = 0.62396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8466 3.3729 2.4159 1.1804 1.1804 0.7124 0.7124 0.6922 0.6922 0.1059 0.3393 0.3137 0.3137 0.2572 0.2125 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.79847390 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405230.59825480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.22692740 PAW double counting = 61431.03487100 -59806.03320351 entropy T*S EENTRO = -0.01542845 eigenvalues EBANDS = -2257.50219870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.88029079 eV energy without entropy = -404.86486234 energy(sigma->0) = -404.87514798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12431 total energy-change (2. order) :-0.3374128E+01 (-0.1350671E+00) number of electron 674.0000010 magnetization 23.7727811 augmentation part 200.0547539 magnetization 14.8714395 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.175276 electrons x Angstroem Tr[quadrupol] -14320.015118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000899 eV added-field ion interaction -8.251567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48913E+00 rms(broyden)= 0.48912E+00 rms(prec ) = 0.54133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0586 6.5958 2.1170 1.4329 1.4329 0.8503 0.8503 0.8306 0.5544 0.5544 0.1059 0.3203 0.3203 0.3088 0.2581 0.2116 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.39987231 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405219.94885895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.43842962 PAW double counting = 61435.31026238 -59811.03253938 entropy T*S EENTRO = -0.01130016 eigenvalues EBANDS = -2267.61880656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.25441836 eV energy without entropy = -408.24311821 energy(sigma->0) = -408.25065164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13292 total energy-change (2. order) :-0.3498405E+01 (-0.2093014E+00) number of electron 674.0000010 magnetization 21.0663960 augmentation part 200.0522433 magnetization 15.3301561 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.148405 electrons x Angstroem Tr[quadrupol] -14320.094183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000644 eV added-field ion interaction -6.100952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58257E+00 rms(broyden)= 0.58255E+00 rms(prec ) = 0.62804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0768 7.5084 2.1231 1.5149 1.5149 0.8815 0.8815 0.7958 0.5783 0.5783 0.1059 0.3274 0.3274 0.2975 0.2625 0.2098 0.2098 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.55074182 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405197.25698340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.45006999 PAW double counting = 61445.18316273 -59822.02536221 entropy T*S EENTRO = -0.02859676 eigenvalues EBANDS = -2291.83437785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.75282331 eV energy without entropy = -411.72422655 energy(sigma->0) = -411.74329106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10954 total energy-change (2. order) :-0.1514404E+01 (-0.2591265E-01) number of electron 674.0000010 magnetization 21.4513796 augmentation part 200.0506567 magnetization 17.0654167 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.127746 electrons x Angstroem Tr[quadrupol] -14319.871508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000477 eV added-field ion interaction -4.870516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57560E+00 rms(broyden)= 0.57559E+00 rms(prec ) = 0.61418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 7.3759 2.1022 1.4936 1.4936 0.8708 0.8708 0.8077 0.5809 0.5809 0.1059 0.3287 0.3287 0.2946 0.2716 0.2428 0.2120 0.1927 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.78134413 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405180.25167999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93452548 PAW double counting = 61427.34731000 -59804.43979749 entropy T*S EENTRO = -0.02279929 eigenvalues EBANDS = -2309.82465239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.26722717 eV energy without entropy = -413.24442788 energy(sigma->0) = -413.25962741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10522 total energy-change (2. order) :-0.1822543E+00 (-0.2228588E-02) number of electron 674.0000010 magnetization 22.4992671 augmentation part 200.0533315 magnetization 17.9078767 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.129789 electrons x Angstroem Tr[quadrupol] -14319.913906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction -4.948410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57437E+00 rms(broyden)= 0.57437E+00 rms(prec ) = 0.61258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 7.2716 2.0987 1.4845 1.4845 0.8680 0.8680 0.5834 0.8088 0.5822 0.5822 0.1059 0.3316 0.3316 0.2833 0.2833 0.2430 0.2121 0.1913 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.70343448 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405183.11843665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76263421 PAW double counting = 61431.45733256 -59808.53373329 entropy T*S EENTRO = -0.02459726 eigenvalues EBANDS = -2306.90463788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.44948148 eV energy without entropy = -413.42488421 energy(sigma->0) = -413.44128239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10365 total energy-change (2. order) : 0.2232344E+00 (-0.2386176E-02) number of electron 674.0000010 magnetization 23.0437854 augmentation part 200.0518351 magnetization 17.8655385 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.131045 electrons x Angstroem Tr[quadrupol] -14320.037164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000502 eV added-field ion interaction -4.996295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54694E+00 rms(broyden)= 0.54694E+00 rms(prec ) = 0.57870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 7.1779 2.1042 1.4856 1.4856 0.9409 0.8700 0.8700 0.8010 0.5798 0.5798 0.3310 0.3310 0.1059 0.2910 0.2663 0.2230 0.2230 0.2113 0.2113 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.65553984 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405189.60578867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00337913 PAW double counting = 61438.63389193 -59815.62964416 entropy T*S EENTRO = -0.02865556 eigenvalues EBANDS = -2300.46349200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.22624712 eV energy without entropy = -413.19759156 energy(sigma->0) = -413.21669527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10147 total energy-change (2. order) : 0.1518149E-01 (-0.6503922E-03) number of electron 674.0000010 magnetization 26.3583805 augmentation part 200.0476448 magnetization 20.8771325 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.131437 electrons x Angstroem Tr[quadrupol] -14320.071740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000505 eV added-field ion interaction -5.011228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53546E+00 rms(broyden)= 0.53546E+00 rms(prec ) = 0.56689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0408 6.9794 2.8627 2.0899 1.5236 1.5236 0.8855 0.8855 0.7397 0.5620 0.5620 0.5356 0.5356 0.1059 0.3243 0.3243 0.3027 0.2819 0.2533 0.2119 0.1932 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.64060388 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405191.61342751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03173849 PAW double counting = 61440.92664611 -59817.89451079 entropy T*S EENTRO = -0.02959368 eigenvalues EBANDS = -2298.48104450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21106563 eV energy without entropy = -413.18147195 energy(sigma->0) = -413.20120107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13643 total energy-change (2. order) : 0.2307274E+00 (-0.7729246E-02) number of electron 674.0000010 magnetization 30.7669827 augmentation part 200.0696482 magnetization 23.3306477 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.136011 electrons x Angstroem Tr[quadrupol] -14320.115430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction -5.185626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47960E+00 rms(broyden)= 0.47959E+00 rms(prec ) = 0.51123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1609 7.3907 5.2121 1.8696 1.6553 1.6553 0.9198 0.9198 0.7264 0.7264 0.7426 0.6156 0.6156 0.1059 0.3391 0.3391 0.3073 0.3073 0.2581 0.2550 0.2118 0.1934 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.46617086 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405196.54807460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41710749 PAW double counting = 61464.75744619 -59841.84808997 entropy T*S EENTRO = -0.02101209 eigenvalues EBANDS = -2293.41240845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.98033821 eV energy without entropy = -412.95932612 energy(sigma->0) = -412.97333418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15575 total energy-change (2. order) : 0.4484785E-01 (-0.2409753E-01) number of electron 674.0000010 magnetization 34.0737905 augmentation part 200.1405166 magnetization 24.7355417 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.139697 electrons x Angstroem Tr[quadrupol] -14319.735145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000571 eV added-field ion interaction -5.326169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55968E+00 rms(broyden)= 0.55967E+00 rms(prec ) = 0.58288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 7.0459 6.9100 1.8511 1.8511 1.5616 0.9612 0.9612 0.7595 0.7595 0.7520 0.6189 0.6189 0.1059 0.3471 0.3471 0.3045 0.3045 0.2608 0.2608 0.2118 0.2314 0.1932 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.32559790 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405181.62230056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.87563390 PAW double counting = 61531.42691201 -59909.31982493 entropy T*S EENTRO = -0.00878021 eigenvalues EBANDS = -2307.82125083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.93549036 eV energy without entropy = -412.92671015 energy(sigma->0) = -412.93256363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13520 total energy-change (2. order) : 0.3600242E+00 (-0.5207255E-02) number of electron 674.0000010 magnetization 29.3761885 augmentation part 200.1554322 magnetization 19.3622538 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.141197 electrons x Angstroem Tr[quadrupol] -14319.553830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000583 eV added-field ion interaction -5.383362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70078E+00 rms(broyden)= 0.70078E+00 rms(prec ) = 0.72001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1093 7.6470 5.2910 1.7602 1.7204 1.7204 0.9313 0.9313 0.7601 0.7601 0.7393 0.6205 0.6205 0.3397 0.1059 0.3515 0.3515 0.3079 0.3079 0.2760 0.2572 0.2450 0.2118 0.1933 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.26839287 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405176.23312640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.47529251 PAW double counting = 61571.89195269 -59950.15814013 entropy T*S EENTRO = -0.00166756 eigenvalues EBANDS = -2313.02669254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.57546620 eV energy without entropy = -412.57379864 energy(sigma->0) = -412.57491034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13419 total energy-change (2. order) :-0.1027773E+01 (-0.7253427E-02) number of electron 674.0000010 magnetization 21.4978506 augmentation part 200.1450351 magnetization 12.5020527 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.131061 electrons x Angstroem Tr[quadrupol] -14319.606979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000503 eV added-field ion interaction -4.996890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51715E+00 rms(broyden)= 0.51715E+00 rms(prec ) = 0.53438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1404 9.9608 2.3155 2.3155 1.9075 1.6966 1.6966 0.8854 0.8854 0.8950 0.8950 0.6387 0.6036 0.6036 0.5133 0.1059 0.3558 0.3146 0.3146 0.3031 0.2606 0.2543 0.1933 0.2118 0.2107 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.65494515 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405174.08160255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13732541 PAW double counting = 61522.82281909 -59900.72042838 entropy T*S EENTRO = -0.00859849 eigenvalues EBANDS = -2315.61622167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.60323906 eV energy without entropy = -413.59464058 energy(sigma->0) = -413.60037290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15985 total energy-change (2. order) :-0.4897744E+00 (-0.2848180E-01) number of electron 674.0000010 magnetization 14.1830813 augmentation part 200.1078654 magnetization 8.4398697 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.087787 electrons x Angstroem Tr[quadrupol] -14319.214523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction -3.085102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48845E+00 rms(broyden)= 0.48842E+00 rms(prec ) = 0.49274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 12.9561 2.6588 2.6588 1.9331 1.7743 1.7743 0.9926 0.9926 0.8582 0.8582 0.5811 0.5811 0.5800 0.5800 0.1059 0.3914 0.3269 0.3269 0.3032 0.3032 0.2563 0.2540 0.2118 0.1730 0.1933 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56701069 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405150.69331975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18725427 PAW double counting = 61454.32291419 -59831.91383639 entropy T*S EENTRO = -0.03118234 eigenvalues EBANDS = -2340.74037652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09301348 eV energy without entropy = -414.06183114 energy(sigma->0) = -414.08261937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15517 total energy-change (2. order) :-0.5674399E+00 (-0.2206342E-01) number of electron 674.0000010 magnetization 6.4142182 augmentation part 200.0758396 magnetization 4.0615009 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.034092 electrons x Angstroem Tr[quadrupol] -14318.377808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -0.994655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52974E+00 rms(broyden)= 0.52971E+00 rms(prec ) = 0.53253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 15.6250 2.7452 2.7452 1.9695 1.7625 1.7625 1.0348 1.0348 0.8409 0.8409 0.6230 0.6230 0.5019 0.5019 0.4690 0.1059 0.3420 0.3420 0.3009 0.3009 0.2738 0.2609 0.2482 0.2118 0.1730 0.1933 0.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65764859 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405115.00202001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24074287 PAW double counting = 61417.62273911 -59795.46066744 entropy T*S EENTRO = 0.00024449 eigenvalues EBANDS = -2377.92766333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66045335 eV energy without entropy = -414.66069784 energy(sigma->0) = -414.66053484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15034 total energy-change (2. order) :-0.8560035E+00 (-0.1867482E-01) number of electron 674.0000010 magnetization 5.1764409 augmentation part 200.1145426 magnetization 4.1120508 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.002776 electrons x Angstroem Tr[quadrupol] -14317.670728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.072701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25112E+00 rms(broyden)= 0.25110E+00 rms(prec ) = 0.26417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2963 15.8141 2.7527 2.7527 1.9739 1.7519 1.7519 1.0339 1.0339 0.8395 0.8395 0.6198 0.6198 0.5140 0.5140 0.4355 0.1059 0.3355 0.3355 0.2962 0.2962 0.2562 0.2562 0.2117 0.1999 0.1999 0.1735 0.1876 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72503805 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405084.31409264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.14920818 PAW double counting = 61382.09285857 -59760.23340167 entropy T*S EENTRO = 0.01181915 eigenvalues EBANDS = -2409.15640881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51645682 eV energy without entropy = -415.52827597 energy(sigma->0) = -415.52039653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10646 total energy-change (2. order) :-0.2630536E+00 (-0.8342079E-03) number of electron 674.0000010 magnetization 5.2777206 augmentation part 200.1235561 magnetization 4.4356011 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.005896 electrons x Angstroem Tr[quadrupol] -14317.514387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.154441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21353E+00 rms(broyden)= 0.21353E+00 rms(prec ) = 0.22677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 15.8733 2.8203 2.8203 1.9389 1.7634 1.7634 1.0173 1.0173 0.8364 0.8364 0.4971 0.4971 0.6115 0.6115 0.5528 0.5528 0.4278 0.1059 0.3362 0.3362 0.3042 0.3042 0.2745 0.2584 0.2503 0.2118 0.1730 0.1932 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80677777 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405077.75467198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85253904 PAW double counting = 61379.79598193 -59757.96731590 entropy T*S EENTRO = 0.00678537 eigenvalues EBANDS = -2415.72812901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77951041 eV energy without entropy = -415.78629578 energy(sigma->0) = -415.78177220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.3331033E-01 (-0.4353768E-03) number of electron 674.0000010 magnetization 4.6600273 augmentation part 200.1285970 magnetization 3.8299297 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.006425 electrons x Angstroem Tr[quadrupol] -14317.380786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.168280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20766E+00 rms(broyden)= 0.20766E+00 rms(prec ) = 0.22202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 17.3468 2.9143 2.9143 1.9075 1.9075 1.7217 1.0606 1.0606 0.9244 0.9244 0.7836 0.7836 0.6071 0.6071 0.5474 0.5474 0.5059 0.1059 0.3420 0.3420 0.3092 0.3092 0.2915 0.2574 0.2518 0.2118 0.1730 0.1943 0.1929 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82061627 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405073.36463672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80858704 PAW double counting = 61391.23292384 -59769.45614516 entropy T*S EENTRO = 0.00695749 eigenvalues EBANDS = -2420.06964587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81282074 eV energy without entropy = -415.81977824 energy(sigma->0) = -415.81513991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12672 total energy-change (2. order) :-0.1819030E+00 (-0.1888946E-02) number of electron 674.0000010 magnetization 1.7120811 augmentation part 200.1509844 magnetization 1.0644110 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.023205 electrons x Angstroem Tr[quadrupol] -14316.712353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.469317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16723E+00 rms(broyden)= 0.16723E+00 rms(prec ) = 0.18212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 20.8492 2.6667 2.6667 2.2442 2.2442 1.4147 1.4147 1.4424 0.8972 0.8972 0.7366 0.7366 0.6220 0.5887 0.5887 0.5523 0.5523 0.1059 0.3848 0.3530 0.3128 0.3128 0.3132 0.2797 0.2559 0.2526 0.2118 0.1932 0.1941 0.1730 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12163893 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405050.63448809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.50766726 PAW double counting = 61431.08683924 -59809.65181381 entropy T*S EENTRO = 0.00448043 eigenvalues EBANDS = -2442.63757006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99472374 eV energy without entropy = -415.99920416 energy(sigma->0) = -415.99621721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13861 total energy-change (2. order) :-0.2144144E+00 (-0.3923687E-02) number of electron 674.0000010 magnetization -0.0617593 augmentation part 200.2143014 magnetization -0.0378948 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.058373 electrons x Angstroem Tr[quadrupol] -14315.657531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction 0.658094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13796E+00 rms(broyden)= 0.13796E+00 rms(prec ) = 0.15187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 22.7073 2.5461 2.5461 2.4424 2.4424 1.4661 1.3860 1.3860 0.9613 0.9613 0.7858 0.7858 0.6471 0.6471 0.6387 0.5699 0.5028 0.5028 0.1059 0.3565 0.3328 0.3123 0.3123 0.3093 0.2650 0.2562 0.2510 0.2118 0.1932 0.1940 0.1731 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31033187 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -405011.79000583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02361698 PAW double counting = 61464.88408959 -59844.01869470 entropy T*S EENTRO = 0.00036938 eigenvalues EBANDS = -2480.82736778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20913812 eV energy without entropy = -416.20950750 energy(sigma->0) = -416.20926125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12432 total energy-change (2. order) :-0.1353712E+00 (-0.1584789E-02) number of electron 674.0000010 magnetization 0.5059152 augmentation part 200.2310443 magnetization 0.8856814 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.098216 electrons x Angstroem Tr[quadrupol] -14315.266624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction 4.330736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13975E+00 rms(broyden)= 0.13975E+00 rms(prec ) = 0.14222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 22.5543 2.5928 2.5928 2.5413 2.5413 1.5421 1.2822 1.2822 1.0474 1.0474 0.8254 0.8254 0.6501 0.6501 0.6787 0.6516 0.4961 0.4961 0.1059 0.3739 0.3368 0.3368 0.3088 0.3088 0.2926 0.2744 0.2553 0.2523 0.2118 0.1932 0.1941 0.1730 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.98279198 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404992.47881864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77823968 PAW double counting = 61462.66774039 -59841.83178875 entropy T*S EENTRO = 0.00323744 eigenvalues EBANDS = -2503.67443383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34450937 eV energy without entropy = -416.34774681 energy(sigma->0) = -416.34558852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11622 total energy-change (2. order) :-0.2302174E+00 (-0.1294327E-02) number of electron 674.0000010 magnetization 1.0429847 augmentation part 200.2181452 magnetization 1.2869219 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.108834 electrons x Angstroem Tr[quadrupol] -14314.987038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000347 eV added-field ion interaction 6.422514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83535E-01 rms(broyden)= 0.83534E-01 rms(prec ) = 0.85436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4485 22.5913 2.6272 2.6272 2.6180 2.6180 1.5277 1.2930 1.2930 1.1606 0.9410 0.9410 0.8649 0.8649 0.6496 0.6496 0.6235 0.5155 0.5155 0.5542 0.1059 0.3627 0.3627 0.3135 0.3135 0.3055 0.2960 0.2620 0.2561 0.2512 0.2118 0.1932 0.1941 0.1730 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.07450474 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404982.14399953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53245332 PAW double counting = 61470.29214540 -59849.28537907 entropy T*S EENTRO = 0.00121299 eigenvalues EBANDS = -2516.25418695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57472674 eV energy without entropy = -416.57593972 energy(sigma->0) = -416.57513107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12318 total energy-change (2. order) :-0.9071989E-01 (-0.2019750E-02) number of electron 674.0000010 magnetization 0.7443015 augmentation part 200.2170067 magnetization 0.8605813 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.104676 electrons x Angstroem Tr[quadrupol] -14314.594787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000321 eV added-field ion interaction 6.801757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84214E-01 rms(broyden)= 0.84213E-01 rms(prec ) = 0.88863E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 22.9200 2.6144 2.6144 2.6219 2.6219 1.5433 1.5433 1.1796 1.1796 0.9782 0.9782 0.8564 0.8564 0.6643 0.6643 0.6011 0.6011 0.5102 0.5102 0.1059 0.3652 0.3652 0.3160 0.3160 0.3045 0.3045 0.2697 0.2562 0.2531 0.2118 0.2313 0.1932 0.1941 0.1730 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.45377390 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404970.76987844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44209559 PAW double counting = 61470.67713490 -59849.45110396 entropy T*S EENTRO = -0.00046515 eigenvalues EBANDS = -2528.22552583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66544662 eV energy without entropy = -416.66498147 energy(sigma->0) = -416.66529157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) :-0.9381606E-01 (-0.7339883E-03) number of electron 674.0000010 magnetization 0.1414957 augmentation part 200.2186190 magnetization 0.2981478 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.101738 electrons x Angstroem Tr[quadrupol] -14314.351360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000303 eV added-field ion interaction 6.610853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64175E-01 rms(broyden)= 0.64174E-01 rms(prec ) = 0.67015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4320 23.3426 2.5994 2.5994 2.6092 2.6092 2.1527 1.5097 1.1025 1.1025 1.0529 1.0529 0.8298 0.8298 0.6945 0.6945 0.5985 0.5985 0.5802 0.5132 0.5132 0.1059 0.3723 0.3562 0.3122 0.3122 0.3178 0.2971 0.2637 0.2557 0.2511 0.2118 0.1932 0.1941 0.1730 0.1720 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.26288764 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404963.52720126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34433613 PAW double counting = 61461.07329920 -59839.68231974 entropy T*S EENTRO = -0.00032970 eigenvalues EBANDS = -2535.43845733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75926268 eV energy without entropy = -416.75893298 energy(sigma->0) = -416.75915278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.1180274E+00 (-0.6910366E-03) number of electron 674.0000010 magnetization -0.1974633 augmentation part 200.2176280 magnetization 0.0519188 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.100599 electrons x Angstroem Tr[quadrupol] -14314.142627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction 6.536851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63186E-01 rms(broyden)= 0.63185E-01 rms(prec ) = 0.68534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4427 23.5280 2.6049 2.6049 3.0937 2.6220 2.6220 1.4559 1.2162 1.2162 1.0363 1.0363 0.8350 0.8350 0.7558 0.7558 0.6394 0.6394 0.5865 0.5134 0.5134 0.1059 0.3810 0.3603 0.3172 0.3172 0.3115 0.3115 0.2867 0.2610 0.2555 0.2509 0.2118 0.1932 0.1941 0.1730 0.1721 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.18889286 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404957.23710860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23270035 PAW double counting = 61446.76386185 -59825.19052239 entropy T*S EENTRO = 0.00074761 eigenvalues EBANDS = -2541.84438413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87729008 eV energy without entropy = -416.87803770 energy(sigma->0) = -416.87753929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12349 total energy-change (2. order) :-0.7322826E-01 (-0.1581606E-02) number of electron 674.0000010 magnetization -0.0075334 augmentation part 200.2095693 magnetization 0.2492119 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.088559 electrons x Angstroem Tr[quadrupol] -14313.742390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction 5.490280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69887E-01 rms(broyden)= 0.69886E-01 rms(prec ) = 0.76275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 23.4527 3.8803 2.6092 2.6092 2.5339 2.5339 1.4686 1.2565 1.2565 1.0710 1.0710 0.8508 0.8508 0.7699 0.7699 0.6608 0.6608 0.5133 0.5133 0.5531 0.5531 0.1059 0.3707 0.3480 0.3271 0.3110 0.3110 0.2984 0.2746 0.2573 0.2562 0.2503 0.2118 0.1932 0.1941 0.1730 0.1721 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.14238831 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404946.98197287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17252022 PAW double counting = 61435.21710681 -59813.40860460 entropy T*S EENTRO = 0.00109230 eigenvalues EBANDS = -2551.30157090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95051835 eV energy without entropy = -416.95161065 energy(sigma->0) = -416.95088245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11818 total energy-change (2. order) :-0.3526314E-01 (-0.9113281E-03) number of electron 674.0000010 magnetization 0.1657702 augmentation part 200.2068440 magnetization 0.3339743 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.076013 electrons x Angstroem Tr[quadrupol] -14313.428921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction 4.485657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53074E-01 rms(broyden)= 0.53074E-01 rms(prec ) = 0.57137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4445 23.4580 4.6827 2.6075 2.6075 2.4890 2.4890 1.7381 1.2173 1.2173 1.0823 1.0823 0.8474 0.8474 0.8749 0.8749 0.7138 0.7138 0.5989 0.5989 0.5110 0.5110 0.1059 0.3836 0.3551 0.3551 0.3130 0.3130 0.3100 0.3002 0.2118 0.2666 0.2566 0.2518 0.2487 0.1932 0.1941 0.1730 0.1721 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13782530 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404938.96612645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12608725 PAW double counting = 61438.58997042 -59816.76213288 entropy T*S EENTRO = 0.00056559 eigenvalues EBANDS = -2558.32049309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98578149 eV energy without entropy = -416.98634708 energy(sigma->0) = -416.98597002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12084 total energy-change (2. order) :-0.8090198E-01 (-0.9776220E-03) number of electron 674.0000010 magnetization 0.0810650 augmentation part 200.2145443 magnetization 0.1473444 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.060651 electrons x Angstroem Tr[quadrupol] -14313.057155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction 3.217235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30710E-01 rms(broyden)= 0.30709E-01 rms(prec ) = 0.32627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 23.5458 5.5862 2.6066 2.6066 2.5798 2.5798 2.0162 1.1042 1.1042 1.1271 1.1271 0.9905 0.9020 0.9020 0.8373 0.8373 0.6129 0.6129 0.6264 0.5112 0.5112 0.5176 0.1059 0.4010 0.3623 0.3273 0.3273 0.3114 0.3114 0.2922 0.2118 0.2670 0.2557 0.2524 0.2469 0.1932 0.1941 0.1730 0.1721 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.86946514 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404928.56961187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00687305 PAW double counting = 61446.42167717 -59824.72417541 entropy T*S EENTRO = 0.00021527 eigenvalues EBANDS = -2567.27964918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06668347 eV energy without entropy = -417.06689874 energy(sigma->0) = -417.06675523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.6286941E-01 (-0.3707964E-03) number of electron 674.0000010 magnetization 0.0195809 augmentation part 200.2192467 magnetization 0.0672048 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.052162 electrons x Angstroem Tr[quadrupol] -14312.866864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 2.611297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21869E-01 rms(broyden)= 0.21868E-01 rms(prec ) = 0.23074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 23.5655 7.4001 2.6062 2.6062 2.6197 2.6197 2.1626 1.1052 1.1052 1.1373 1.1373 1.0573 1.0078 1.0078 0.8408 0.8408 0.6683 0.6683 0.5913 0.5913 0.5116 0.5116 0.4497 0.1059 0.3637 0.3534 0.3118 0.3118 0.3237 0.3031 0.2947 0.2118 0.2643 0.2556 0.2521 0.2451 0.1932 0.1941 0.1730 0.1721 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.26355528 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404923.01222145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92296352 PAW double counting = 61450.42818001 -59828.82404446 entropy T*S EENTRO = 0.00023493 eigenvalues EBANDS = -2572.11674308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12955288 eV energy without entropy = -417.12978782 energy(sigma->0) = -417.12963119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11251 total energy-change (2. order) :-0.7668351E-01 (-0.2415448E-03) number of electron 674.0000010 magnetization -0.0132240 augmentation part 200.2199745 magnetization 0.0181864 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.041058 electrons x Angstroem Tr[quadrupol] -14312.705883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 1.932888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14739E-01 rms(broyden)= 0.14738E-01 rms(prec ) = 0.15465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5152 23.5440 8.9590 2.6071 2.6071 2.5768 2.5768 2.1275 1.2853 1.0949 1.0949 1.1368 1.1368 1.0659 1.0659 0.8401 0.8401 0.7228 0.7228 0.6163 0.6163 0.5115 0.5115 0.5422 0.1059 0.3851 0.3502 0.3502 0.3120 0.3120 0.3174 0.2985 0.2118 0.2763 0.2648 0.2556 0.2517 0.2445 0.1932 0.1941 0.1730 0.1721 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.58517673 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404918.85612071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83585659 PAW double counting = 61455.25580770 -59833.72427588 entropy T*S EENTRO = -0.00010970 eigenvalues EBANDS = -2575.51109350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20623640 eV energy without entropy = -417.20612670 energy(sigma->0) = -417.20619983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.6526967E-01 (-0.6166314E-04) number of electron 674.0000010 magnetization -0.0797779 augmentation part 200.2178172 magnetization -0.0527085 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.032500 electrons x Angstroem Tr[quadrupol] -14312.646475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 1.433045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10374E-01 rms(broyden)= 0.10373E-01 rms(prec ) = 0.11274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 23.5986 10.0556 2.6078 2.6078 2.5321 2.5321 2.0167 2.0167 1.1018 1.1018 1.1377 1.1377 1.0257 1.0257 0.8404 0.8404 0.7398 0.7398 0.6483 0.6483 0.5113 0.5113 0.5587 0.1059 0.4388 0.3624 0.3624 0.3118 0.3118 0.3250 0.3250 0.2949 0.2118 0.2711 0.2607 0.2560 0.2512 0.2434 0.1932 0.1941 0.1730 0.1721 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.08535191 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404917.73866606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77390439 PAW double counting = 61456.59389239 -59835.07323114 entropy T*S EENTRO = -0.00012554 eigenvalues EBANDS = -2576.12115438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27150606 eV energy without entropy = -417.27138052 energy(sigma->0) = -417.27146422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10552 total energy-change (2. order) :-0.4208309E-01 (-0.2895010E-04) number of electron 674.0000010 magnetization -0.1103952 augmentation part 200.2167256 magnetization -0.0775331 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.025066 electrons x Angstroem Tr[quadrupol] -14312.631384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.030476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84400E-02 rms(broyden)= 0.84397E-02 rms(prec ) = 0.88513E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5380 23.5621 11.0034 2.6073 2.6073 2.5156 2.5156 2.1723 2.1723 1.1007 1.1007 1.1211 1.1211 1.0967 1.0967 0.8404 0.8404 0.8458 0.6948 0.6948 0.5115 0.5115 0.6028 0.6028 0.5966 0.1059 0.3906 0.3564 0.3564 0.3120 0.3120 0.3224 0.3024 0.2972 0.2118 0.2652 0.2578 0.2553 0.2511 0.2432 0.1932 0.1941 0.1730 0.1721 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68279526 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404917.83529379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73959868 PAW double counting = 61455.64793102 -59834.12547033 entropy T*S EENTRO = -0.00021436 eigenvalues EBANDS = -2575.63145801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31358916 eV energy without entropy = -417.31337480 energy(sigma->0) = -417.31351770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9635 total energy-change (2. order) :-0.1360489E-01 (-0.1250720E-04) number of electron 674.0000010 magnetization -0.0954582 augmentation part 200.2166915 magnetization -0.0595251 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.019552 electrons x Angstroem Tr[quadrupol] -14312.632714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.745442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78260E-02 rms(broyden)= 0.78258E-02 rms(prec ) = 0.81014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5700 23.1028 11.4574 2.6156 2.6156 2.4687 2.4687 1.7918 1.7918 1.2207 1.2207 0.8722 0.8722 0.7825 0.7825 0.6809 0.6809 0.4822 0.4822 0.5471 0.5471 0.4040 0.3901 0.3551 0.3551 0.3481 0.1671 0.1714 0.1727 0.1905 0.1948 0.1984 0.2124 0.3076 0.2975 0.2863 0.2660 0.2411 0.2544 0.2544 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39776839 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404918.18602965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72984932 PAW double counting = 61455.34148636 -59833.82299704 entropy T*S EENTRO = -0.00015168 eigenvalues EBANDS = -2574.99564212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32719405 eV energy without entropy = -417.32704237 energy(sigma->0) = -417.32714349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8714 total energy-change (2. order) :-0.4556254E-02 (-0.5688899E-05) number of electron 674.0000010 magnetization -0.0787061 augmentation part 200.2166647 magnetization -0.0470630 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.014308 electrons x Angstroem Tr[quadrupol] -14312.643916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.502827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57104E-02 rms(broyden)= 0.57102E-02 rms(prec ) = 0.60319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5650 23.2030 11.7350 2.6099 2.6099 2.5125 2.5125 1.9765 1.5494 1.3522 1.3522 0.8827 0.8827 0.8174 0.8174 0.7172 0.7172 0.4843 0.4843 0.5691 0.5691 0.5342 0.3840 0.3840 0.3622 0.3622 0.3239 0.1672 0.1713 0.1730 0.1914 0.1943 0.2080 0.2144 0.3075 0.2971 0.2775 0.2630 0.2417 0.2526 0.2526 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15515907 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404918.86638130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73037183 PAW double counting = 61455.28320640 -59833.76325940 entropy T*S EENTRO = -0.00016270 eigenvalues EBANDS = -2574.07920658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33175030 eV energy without entropy = -417.33158760 energy(sigma->0) = -417.33169607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7751 total energy-change (2. order) :-0.2359290E-02 (-0.3009683E-05) number of electron 674.0000010 magnetization -0.0631488 augmentation part 200.2165083 magnetization -0.0383003 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.010413 electrons x Angstroem Tr[quadrupol] -14312.658139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.334879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48416E-02 rms(broyden)= 0.48415E-02 rms(prec ) = 0.52950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 23.2223 11.8450 2.5991 2.5991 2.5605 2.5605 2.1145 1.5255 1.5255 0.8971 0.8971 1.0541 0.8672 0.8672 0.7662 0.7662 0.4864 0.4864 0.6320 0.5609 0.5609 0.4101 0.3748 0.3748 0.3660 0.3660 0.3230 0.1672 0.1713 0.1730 0.1913 0.1943 0.2034 0.2132 0.3065 0.2972 0.2744 0.2638 0.2389 0.2527 0.2527 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.98721382 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404919.54924026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73117709 PAW double counting = 61455.21198304 -59833.69592384 entropy T*S EENTRO = -0.00017918 eigenvalues EBANDS = -2573.22766262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33410959 eV energy without entropy = -417.33393042 energy(sigma->0) = -417.33404987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7075 total energy-change (2. order) :-0.1402727E-02 (-0.1889682E-05) number of electron 674.0000010 magnetization -0.0254045 augmentation part 200.2164396 magnetization -0.0068252 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.007260 electrons x Angstroem Tr[quadrupol] -14312.674415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.211826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38381E-02 rms(broyden)= 0.38379E-02 rms(prec ) = 0.41079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5432 23.1912 11.9766 2.5841 2.5841 2.6371 2.4629 2.4629 1.5568 1.5568 1.1631 1.1631 0.8881 0.8881 0.8112 0.8112 0.7044 0.7044 0.4833 0.4833 0.5873 0.5438 0.5438 0.3941 0.3941 0.3616 0.3616 0.3384 0.1664 0.1699 0.1724 0.1798 0.1937 0.1937 0.2123 0.3112 0.3005 0.2947 0.2706 0.2630 0.2534 0.2534 0.2395 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86416215 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404920.26753782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73276100 PAW double counting = 61454.98457874 -59833.47238071 entropy T*S EENTRO = -0.00018317 eigenvalues EBANDS = -2572.38543487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33551232 eV energy without entropy = -417.33532915 energy(sigma->0) = -417.33545126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6678 total energy-change (2. order) :-0.8413312E-03 (-0.1392885E-05) number of electron 674.0000010 magnetization -0.0022463 augmentation part 200.2161698 magnetization 0.0066445 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.004390 electrons x Angstroem Tr[quadrupol] -14312.691380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.114984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23535E-02 rms(broyden)= 0.23532E-02 rms(prec ) = 0.26499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 23.1909 12.0361 3.0191 2.5828 2.5828 2.4172 2.4172 1.5675 1.5675 1.2847 1.2847 0.8896 0.8896 0.8305 0.8305 0.7042 0.7042 0.4816 0.4816 0.5801 0.5801 0.5210 0.4183 0.3893 0.3893 0.3658 0.3658 0.3232 0.1664 0.1700 0.1723 0.1800 0.1935 0.1935 0.2123 0.3056 0.3004 0.2906 0.2673 0.2629 0.2534 0.2534 0.2388 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76732105 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404921.03127971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73532679 PAW double counting = 61454.75354327 -59833.24216481 entropy T*S EENTRO = -0.00019155 eigenvalues EBANDS = -2571.52743106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33635365 eV energy without entropy = -417.33616210 energy(sigma->0) = -417.33628980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6674 total energy-change (2. order) :-0.7316467E-03 (-0.9295900E-06) number of electron 674.0000010 magnetization -0.0162845 augmentation part 200.2159380 magnetization -0.0132558 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.002247 electrons x Angstroem Tr[quadrupol] -14312.704891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.052155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15825E-02 rms(broyden)= 0.15822E-02 rms(prec ) = 0.18806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 20.4107 12.0118 3.2805 2.4127 2.4127 2.5215 1.8535 1.4430 1.4430 1.0001 1.0001 0.8016 0.8016 0.8754 0.6932 0.6517 0.5889 0.4822 0.4822 0.5339 0.4023 0.4023 0.3705 0.3467 0.1671 0.1716 0.1728 0.2069 0.1910 0.1944 0.3142 0.3142 0.2963 0.2754 0.2351 0.2634 0.2442 0.2558 0.2527 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70449307 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404921.65588214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73730157 PAW double counting = 61454.52397661 -59833.01288779 entropy T*S EENTRO = -0.00020105 eigenvalues EBANDS = -2570.84240793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33708530 eV energy without entropy = -417.33688425 energy(sigma->0) = -417.33701828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7003 total energy-change (2. order) :-0.9550439E-03 (-0.1299198E-05) number of electron 674.0000010 magnetization -0.0216035 augmentation part 200.2156737 magnetization -0.0157723 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.000593 electrons x Angstroem Tr[quadrupol] -14312.716181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15067E-02 rms(broyden)= 0.15064E-02 rms(prec ) = 0.16870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5228 20.5246 12.0072 3.9105 2.3998 2.3998 2.5209 1.9516 1.5062 1.5062 1.0272 1.0272 0.7953 0.7953 0.7836 0.7836 0.6650 0.4945 0.4945 0.5872 0.5628 0.4076 0.4076 0.3802 0.3733 0.1671 0.1716 0.1728 0.1894 0.2002 0.1945 0.3347 0.3165 0.3081 0.2971 0.2738 0.2360 0.2633 0.2440 0.2502 0.2517 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66079764 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404922.21491241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73863235 PAW double counting = 61453.97573610 -59832.46160644 entropy T*S EENTRO = -0.00019797 eigenvalues EBANDS = -2570.24501198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33804034 eV energy without entropy = -417.33784237 energy(sigma->0) = -417.33797435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6362 total energy-change (2. order) :-0.4863040E-03 (-0.6245654E-06) number of electron 674.0000010 magnetization -0.0194058 augmentation part 200.2156159 magnetization -0.0128871 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.002341 electrons x Angstroem Tr[quadrupol] -14312.714922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.117206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25033E-02 rms(broyden)= 0.25031E-02 rms(prec ) = 0.33299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5156 20.7603 11.9963 4.1885 2.4243 2.4243 2.5522 2.1427 1.5821 1.5821 1.0133 1.0133 0.7922 0.7922 0.7621 0.7621 0.6637 0.4992 0.4992 0.5850 0.5850 0.0906 0.4396 0.4396 0.3998 0.3817 0.1674 0.1733 0.1719 0.1930 0.1942 0.3547 0.3271 0.3271 0.3091 0.2961 0.2718 0.2649 0.2370 0.2424 0.2486 0.2530 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.53513115 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404922.50457096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73923834 PAW double counting = 61453.78009499 -59832.26654003 entropy T*S EENTRO = -0.00020508 eigenvalues EBANDS = -2569.83019743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33852665 eV energy without entropy = -417.33832157 energy(sigma->0) = -417.33845829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4594 total energy-change (2. order) :-0.1651094E-03 (-0.1882473E-06) number of electron 674.0000010 magnetization -0.0195456 augmentation part 200.2155853 magnetization -0.0138108 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.004490 electrons x Angstroem Tr[quadrupol] -14312.712030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.305122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28914E-02 rms(broyden)= 0.28912E-02 rms(prec ) = 0.40405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 20.7299 11.9965 4.1961 2.4601 2.4601 2.5388 2.1546 1.5971 1.5971 1.0162 1.0162 0.7967 0.7967 0.7854 0.7854 0.7022 0.0181 0.5948 0.5948 0.4788 0.4788 0.4283 0.4283 0.4258 0.3858 0.1719 0.1733 0.1674 0.1930 0.1940 0.3504 0.3376 0.3336 0.3163 0.2967 0.2339 0.2791 0.2676 0.2676 0.2532 0.2429 0.2488 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34721464 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404922.61699484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73947202 PAW double counting = 61453.73888365 -59832.22541449 entropy T*S EENTRO = -0.00020598 eigenvalues EBANDS = -2569.53016911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33869175 eV energy without entropy = -417.33848577 energy(sigma->0) = -417.33862309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4104 total energy-change (2. order) :-0.1397428E-05 (-0.8743972E-07) number of electron 674.0000010 magnetization -0.0195456 augmentation part 200.2155853 magnetization -0.0138108 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.005532 electrons x Angstroem Tr[quadrupol] -14312.709220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.425497 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22683938 Ewald energy TEWEN = 355043.25788905 -Hartree energ DENC = -404922.61256689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73946061 PAW double counting = 61453.73997051 -59832.22650026 entropy T*S EENTRO = -0.00021041 eigenvalues EBANDS = -2569.41420846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33869315 eV energy without entropy = -417.33848274 energy(sigma->0) = -417.33862302 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9102 2 -73.9011 3 -73.9073 4 -73.9110 5 -73.9051 6 -73.8963 7 -73.9010 8 -73.8988 9 -73.9170 10 -73.9014 11 -73.9121 12 -73.8962 13 -73.9107 14 -73.9165 15 -73.9130 16 -73.9071 17 -74.4310 18 -74.4350 19 -74.4157 20 -74.4226 21 -74.4258 22 -74.4254 23 -74.4119 24 -74.4353 25 -74.4172 26 -74.4203 27 -74.4268 28 -74.4242 29 -74.4324 30 -74.4361 31 -74.4329 32 -74.4209 33 -74.4333 34 -74.4213 35 -74.4502 36 -74.4333 37 -74.4316 38 -74.4240 39 -74.4253 40 -74.4366 41 -74.4166 42 -74.4154 43 -74.4214 44 -74.4130 45 -74.4108 46 -74.4266 47 -74.4777 48 -74.4191 49 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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) -37.76408 E6 (eV) : -19.9719 E8 (eV) : -17.7922 % E8 : 47.11 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 390455.27653390176.42603************ -200.36123 -195.23442 -2.62750 Hartree400749.79393400485.50602************ -155.09731 -174.68157 28.09828 E(xc) -2991.30079 -2991.12831 -3009.30399 -0.18010 -0.10579 -0.18184 Local ************************809749.33416 344.96215 375.34101 -32.02567 n-local 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-.181E+02 0.165E-02 0.596E-03 0.463E-01 ----------------------------------------------------------------------------------------------- -.494E+02 -.153E+02 0.311E+02 -.227E-12 0.156E-12 0.123E-10 0.494E+02 0.153E+02 -.206E+02 -.112E-02 -.386E-02 -.105E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99198 6.36129 0.03256 0.000451 0.001981 -0.001464 9.60827 8.76256 0.02856 0.000506 0.005747 -0.007309 8.22299 6.36177 0.03714 0.001161 0.006208 0.000966 6.83542 8.76199 0.03797 0.001142 0.002737 0.015257 12.37819 3.96002 0.03492 -0.006851 0.003803 -0.007386 10.99448 1.55970 0.03455 0.002082 -0.001986 0.013301 9.60818 3.96143 0.03361 0.001960 0.003532 0.009310 2.67709 1.56104 0.02704 0.002790 -0.004265 -0.009245 15.15180 8.76207 0.04171 0.002445 0.004343 0.016474 13.76351 6.36217 0.03385 -0.000609 0.008111 -0.008848 12.37766 8.76232 0.03445 0.001343 0.003584 -0.002533 5.45072 6.36084 0.03535 0.003075 0.007454 0.004455 8.22149 1.56018 0.03369 0.001802 0.002452 0.008045 6.83699 3.96072 0.03972 0.006637 0.000562 -0.002221 5.44977 1.55957 0.03536 0.002183 0.000068 -0.006591 4.06405 3.95975 0.03499 0.001554 0.003112 -0.017412 12.37804 7.15858 2.32779 -0.002560 0.003410 -0.009085 10.99070 4.75746 2.33160 -0.010263 -0.001906 0.003810 9.60562 7.16104 2.33023 0.005233 0.003995 -0.010408 13.76518 4.75839 2.32409 -0.007196 0.003957 -0.031182 10.99251 9.55863 2.33097 -0.001515 -0.006452 -0.003496 4.06426 2.35712 2.32708 -0.001970 -0.010311 -0.027322 8.22295 9.55966 2.32389 0.005944 -0.014372 0.014858 12.38063 2.35569 2.33083 -0.018504 -0.022973 -0.025636 8.21938 4.76063 2.33600 0.011315 -0.004243 -0.008069 6.83295 7.15671 2.33791 0.003201 -0.001767 0.005056 5.44985 4.75829 2.33260 0.003681 -0.001553 -0.025717 15.15372 7.15580 2.33533 -0.001278 0.000895 -0.000729 9.60900 2.35649 2.32891 0.002195 -0.013544 0.005825 13.76419 9.55847 2.33210 -0.001689 -0.001147 0.003685 6.83427 2.35850 2.33330 0.015898 -0.011643 -0.011298 16.53746 9.54801 2.34403 0.002486 -0.006013 0.013359 5.45630 3.15025 4.58680 -0.011018 -0.023285 -0.064530 4.05797 5.54920 4.57548 -0.005567 -0.020880 -0.060702 2.66824 3.14781 4.57697 -0.029722 -0.017868 -0.070087 12.37139 5.54806 4.57901 -0.007024 -0.008595 -0.032681 6.83962 0.75540 4.58957 -0.000158 -0.010882 -0.023054 10.99189 7.95102 4.58703 0.002364 -0.000793 -0.021973 4.06251 0.75151 4.58516 -0.006058 -0.000737 -0.018697 13.76401 7.95918 4.58503 -0.003014 -0.004164 -0.019644 9.60404 5.54788 4.59482 0.015414 -0.005770 -0.039522 8.23012 3.15115 4.59194 0.015226 -0.012744 -0.033367 6.83665 5.55043 4.59596 -0.018901 -0.026938 -0.060256 10.98722 3.15140 4.59430 -0.007566 -0.023335 -0.021755 8.22185 7.95344 4.58840 -0.004705 0.015165 -0.034117 1.28719 0.74970 4.58609 -0.002775 -0.027811 -0.001541 5.45062 7.93490 4.62252 -0.005065 -0.006855 -0.016173 9.60840 0.75170 4.59075 0.007484 -0.016601 -0.004980 6.85025 3.91956 6.88246 -0.005136 -0.030412 -0.020718 5.45124 1.53560 6.88502 -0.018142 -0.026227 0.015453 4.03537 3.90438 6.82799 -0.016575 -0.011773 -0.024142 8.22113 1.54268 6.90038 0.008483 -0.014488 0.022970 5.44312 6.32421 6.88101 0.004663 -0.019019 0.040613 15.14086 8.75470 6.89135 -0.007871 -0.021554 0.040753 13.73514 6.35273 6.84757 -0.005844 -0.017587 -0.007898 12.37235 8.75135 6.88348 -0.007168 -0.016050 0.027650 2.67040 1.53305 6.88293 -0.022052 -0.021503 0.009192 12.36449 3.94202 6.88603 -0.007344 -0.009898 0.004981 10.98793 1.54422 6.88715 0.001236 -0.016565 0.043934 9.60655 3.93867 6.91900 -0.012627 -0.010033 0.044244 9.60477 8.74090 6.88268 0.004001 0.002767 0.027302 8.22824 6.34236 6.88458 0.012462 0.033828 -0.102475 6.84191 8.75032 6.88840 -0.014620 -0.001984 0.048939 10.98539 6.34233 6.88576 -0.003583 0.007982 0.026239 8.57060 3.24287 9.46127 -0.247666 0.233091 0.875507 8.12324 5.38074 8.97019 -0.051967 -0.237252 -0.278917 5.49646 4.83777 9.53054 -0.126871 0.256841 0.111780 4.92114 6.30686 9.51279 -0.095634 -0.358973 0.057047 8.04012 5.75046 9.89138 -0.009565 -0.131191 1.275787 4.87437 5.44731 9.03482 0.214305 0.536061 0.482061 8.47848 3.29685 10.47245 0.633165 0.066931 -0.619745 6.32605 4.27884 11.06515 0.025304 0.526728 0.001589 7.75805 4.62764 11.10138 -0.216516 -0.491401 -1.477518 ----------------------------------------------------------------------------------- total drift: -0.000392 0.000366 -0.011869 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1027691847 eV energy without entropy= -455.1025587736 energy(sigma->0) = -455.10269905 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 7.790 2 0.375 0.214 7.202 7.790 3 0.375 0.214 7.201 7.790 4 0.375 0.214 7.201 7.790 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.791 7 0.375 0.213 7.202 7.791 8 0.374 0.213 7.202 7.790 9 0.375 0.214 7.201 7.790 10 0.374 0.213 7.202 7.790 11 0.375 0.214 7.201 7.790 12 0.375 0.213 7.202 7.790 13 0.375 0.213 7.202 7.790 14 0.375 0.214 7.201 7.790 15 0.375 0.214 7.201 7.790 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.196 7.835 18 0.365 0.273 7.195 7.834 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.365 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.273 7.195 7.834 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.197 7.835 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.197 7.836 29 0.365 0.272 7.195 7.832 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.196 7.835 32 0.365 0.272 7.197 7.834 33 0.366 0.274 7.198 7.839 34 0.366 0.275 7.201 7.842 35 0.367 0.276 7.196 7.839 36 0.366 0.274 7.198 7.839 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.199 7.836 39 0.365 0.272 7.199 7.835 40 0.366 0.274 7.198 7.837 41 0.365 0.273 7.200 7.838 42 0.366 0.273 7.200 7.838 43 0.366 0.274 7.199 7.839 44 0.365 0.273 7.200 7.838 45 0.365 0.272 7.201 7.839 46 0.365 0.273 7.198 7.837 47 0.366 0.275 7.189 7.831 48 0.366 0.273 7.199 7.838 49 0.376 0.216 7.220 7.812 50 0.376 0.215 7.204 7.795 51 0.371 0.214 7.218 7.803 52 0.377 0.218 7.201 7.796 53 0.357 0.226 7.193 7.776 54 0.374 0.213 7.209 7.796 55 0.375 0.213 7.213 7.801 56 0.376 0.216 7.202 7.794 57 0.376 0.216 7.202 7.794 58 0.375 0.214 7.205 7.795 59 0.376 0.216 7.202 7.794 60 0.377 0.219 7.206 7.802 61 0.376 0.215 7.203 7.794 62 0.378 0.220 7.216 7.815 63 0.374 0.213 7.208 7.794 64 0.376 0.216 7.202 7.794 65 1.099 0.581 0.312 1.992 66 1.144 0.665 0.337 2.146 67 1.124 0.646 0.333 2.103 68 1.160 0.610 0.343 2.114 69 0.151 0.632 0.000 0.783 70 0.148 0.638 0.000 0.786 71 0.150 0.633 0.000 0.783 72 0.153 0.627 0.000 0.780 73 0.524 0.664 0.095 1.282 -------------------------------------------------- tot 29.34 21.32 462.27 512.93 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): 5203.887 User time (sec): 4170.084 System time (sec): 1033.803 Elapsed time (sec): 5207.747 Maximum memory used (kb): 215224. Average memory used (kb): N/A Minor page faults: 308816 Major page faults: 0 Voluntary context switches: 2850