iterations/neb1_max2_image01_iter5_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status: finishedvasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 13:02:25 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 16 2.77 10 2.77 8 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80 24 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 28 2.77 30 2.77 38 2.77 18 2.77 20 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77 39 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77 16 2.79 33 2.79 14 2.79 12 2.80 28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 30 2.77 26 2.77 40 2.77 32 2.77 27 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 31 2.77 18 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 31 2.77 17 2.77 29 2.77 37 2.77 28 2.77 48 2.77 32 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 30 2.77 25 2.77 33 2.77 21 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 29 2.77 48 2.77 26 2.77 46 2.77 28 2.77 30 2.78 24 2.78 23 2.78 6 2.80 4 2.80 9 2.80 33 0.329 0.329 0.158- 49 2.74 22 2.77 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.78 42 2.78 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 43 2.78 47 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.78 48 2.78 52 2.79 56 2.80 50 2.80 38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 22 2.77 35 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.78 42 2.78 44 2.78 60 2.78 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78 49 2.78 43 2.79 60 2.79 52 2.82 43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.78 47 2.78 34 2.78 45 2.78 53 2.79 42 2.79 62 2.79 49 2.80 44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 29 2.77 60 2.77 36 2.77 42 2.77 18 2.77 41 2.78 58 2.81 59 2.82 45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.83 46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 39 2.77 24 2.77 48 2.77 32 2.77 23 2.78 63 2.79 57 2.80 59 2.81 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78 37 2.78 52 2.79 54 2.80 59 2.80 49 0.412 0.412 0.235- 33 2.74 66 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 43 2.80 60 2.81 62 2.83 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.80 39 2.80 37 2.80 33 2.81 51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80 34 2.81 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.79 42 2.82 53 0.161 0.664 0.234- 68 2.75 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79 62 2.80 51 2.80 54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 51 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.665 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.78 52 2.79 42 2.79 49 2.81 62 2.81 61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.83 62 0.412 0.666 0.234- 66 2.27 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80 60 2.81 49 2.83 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.79 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.547 0.395 0.320- 69 1.06 66 1.67 66 0.449 0.560 0.304- 69 0.99 65 1.67 62 2.27 49 2.75 67 0.252 0.499 0.326- 70 0.97 68 1.56 68 0.104 0.632 0.324- 70 0.97 67 1.56 53 2.75 69 0.444 0.481 0.318- 66 0.99 65 1.06 70 0.153 0.531 0.323- 68 0.97 67 0.97 71 0.594 0.390 0.382- 72 0.330 0.521 0.400- 73 0.472 0.409 0.404- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660954870 0.663165900 0.000638220 0.411158600 0.913094590 0.000439690 0.411162550 0.663192210 0.000575040 0.160895770 0.913241620 0.000683470 0.911022160 0.412983780 0.000713860 0.911367790 0.162806870 0.000976780 0.661267650 0.412945680 0.000692090 0.161287990 0.163164590 0.000825040 0.910908540 0.913091820 0.000797450 0.910693620 0.663188180 0.000496870 0.661006470 0.912942710 0.000658230 0.160849800 0.663178610 0.000384340 0.661245360 0.162621070 0.000837770 0.411319250 0.412782800 0.000547940 0.411160870 0.162898330 0.000974250 0.161145430 0.412810500 0.000718410 0.744590080 0.746012540 0.079750740 0.745099560 0.495771200 0.079643880 0.494773860 0.746324880 0.079549440 0.994684010 0.495974540 0.079506570 0.494887040 0.995886380 0.079890590 0.245323500 0.246462740 0.080262600 0.244781630 0.996749790 0.079532240 0.995525190 0.246025030 0.079957050 0.495045110 0.495761550 0.079323090 0.244447070 0.746186300 0.079214450 0.244909800 0.495751360 0.079308830 0.994521720 0.745903230 0.079453260 0.745082110 0.245601440 0.079730520 0.744469970 0.995977270 0.079969560 0.494703710 0.246018850 0.079932340 0.994757220 0.996020180 0.080014470 0.328720400 0.329426940 0.157999850 0.077860880 0.578915110 0.156688530 0.078635880 0.328985580 0.157844650 0.828267400 0.578492000 0.157349020 0.578019560 0.079001610 0.157896520 0.578109670 0.829165030 0.157684560 0.328084560 0.079610050 0.157840280 0.827888100 0.829784500 0.157408620 0.579143980 0.578948170 0.156873170 0.579561650 0.328366210 0.156955900 0.328450080 0.579755280 0.156230200 0.830060140 0.327578050 0.157295630 0.326868800 0.831570680 0.156646730 0.078250310 0.079612400 0.157870090 0.077750850 0.830056030 0.157192660 0.828515490 0.079012130 0.157853160 0.411547370 0.411714370 0.234861780 0.411605890 0.161068950 0.237234120 0.158915140 0.412949790 0.236408680 0.662151040 0.161466010 0.236720320 0.160674110 0.664475270 0.234451490 0.911072320 0.912649910 0.237064430 0.909698600 0.663450030 0.235619360 0.661402690 0.912411600 0.237089720 0.161360750 0.161969360 0.237275890 0.911333110 0.412136700 0.236884590 0.911887680 0.161829650 0.237244060 0.664536410 0.411990360 0.235237710 0.411404680 0.913372720 0.236912240 0.412069070 0.666498730 0.234091890 0.161395280 0.913345400 0.236835350 0.661806180 0.662766990 0.236858200 0.547119450 0.394855210 0.320090050 0.448512400 0.560244790 0.303624580 0.251627560 0.499452040 0.325934620 0.104345440 0.631917590 0.324298310 0.444099030 0.481377190 0.318099600 0.153227500 0.531251440 0.322542180 0.593820050 0.390026730 0.381933980 0.329805860 0.521094800 0.400440020 0.471510500 0.409187530 0.404399600 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 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) 0.66095487 0.66316590 0.00063822 0.41115860 0.91309459 0.00043969 0.41116255 0.66319221 0.00057504 0.16089577 0.91324162 0.00068347 0.91102216 0.41298378 0.00071386 0.91136779 0.16280687 0.00097678 0.66126765 0.41294568 0.00069209 0.16128799 0.16316459 0.00082504 0.91090854 0.91309182 0.00079745 0.91069362 0.66318818 0.00049687 0.66100647 0.91294271 0.00065823 0.16084980 0.66317861 0.00038434 0.66124536 0.16262107 0.00083777 0.41131925 0.41278280 0.00054794 0.41116087 0.16289833 0.00097425 0.16114543 0.41281050 0.00071841 0.74459008 0.74601254 0.07975074 0.74509956 0.49577120 0.07964388 0.49477386 0.74632488 0.07954944 0.99468401 0.49597454 0.07950657 0.49488704 0.99588638 0.07989059 0.24532350 0.24646274 0.08026260 0.24478163 0.99674979 0.07953224 0.99552519 0.24602503 0.07995705 0.49504511 0.49576155 0.07932309 0.24444707 0.74618630 0.07921445 0.24490980 0.49575136 0.07930883 0.99452172 0.74590323 0.07945326 0.74508211 0.24560144 0.07973052 0.74446997 0.99597727 0.07996956 0.49470371 0.24601885 0.07993234 0.99475722 0.99602018 0.08001447 0.32872040 0.32942694 0.15799985 0.07786088 0.57891511 0.15668853 0.07863588 0.32898558 0.15784465 0.82826740 0.57849200 0.15734902 0.57801956 0.07900161 0.15789652 0.57810967 0.82916503 0.15768456 0.32808456 0.07961005 0.15784028 0.82788810 0.82978450 0.15740862 0.57914398 0.57894817 0.15687317 0.57956165 0.32836621 0.15695590 0.32845008 0.57975528 0.15623020 0.83006014 0.32757805 0.15729563 0.32686880 0.83157068 0.15664673 0.07825031 0.07961240 0.15787009 0.07775085 0.83005603 0.15719266 0.82851549 0.07901213 0.15785316 0.41154737 0.41171437 0.23486178 0.41160589 0.16106895 0.23723412 0.15891514 0.41294979 0.23640868 0.66215104 0.16146601 0.23672032 0.16067411 0.66447527 0.23445149 0.91107232 0.91264991 0.23706443 0.90969860 0.66345003 0.23561936 0.66140269 0.91241160 0.23708972 0.16136075 0.16196936 0.23727589 0.91133311 0.41213670 0.23688459 0.91188768 0.16182965 0.23724406 0.66453641 0.41199036 0.23523771 0.41140468 0.91337272 0.23691224 0.41206907 0.66649873 0.23409189 0.16139528 0.91334540 0.23683535 0.66180618 0.66276699 0.23685820 0.54711945 0.39485521 0.32009005 0.44851240 0.56024479 0.30362458 0.25162756 0.49945204 0.32593462 0.10434544 0.63191759 0.32429831 0.44409903 0.48137719 0.31809960 0.15322750 0.53125144 0.32254218 0.59382005 0.39002673 0.38193398 0.32980586 0.52109480 0.40044002 0.47151050 0.40918753 0.40439960 position of ions in cartesian coordinates (Angst): 11.00416656 6.36741159 0.01854183 9.62016753 8.76711103 0.01277405 8.23489014 6.36766421 0.01670630 6.84634382 8.76852275 0.01985645 12.38976549 3.96527884 0.02073935 11.00675444 1.56319610 0.02837781 9.62055122 3.96491302 0.02010688 2.69267832 1.56663077 0.02396940 15.16082937 8.76708444 0.02316785 13.77311841 6.36762552 0.01443527 12.38936374 8.76565275 0.01912317 5.45962253 6.36753363 0.01116600 8.23264230 1.56141214 0.02433924 6.84849559 3.96334912 0.01591898 5.46151775 1.56407426 0.02830431 4.07499722 3.96361508 0.02087154 12.39067785 7.16286663 2.31695133 11.00912622 4.76016527 2.31384679 9.62272205 7.16586558 2.31110308 13.77737106 4.76211765 2.30985760 11.00740839 9.56203943 2.32101431 4.08613062 2.36642099 2.33182209 8.23930120 9.57032949 2.31060338 12.40111470 2.36221831 2.32294513 8.23674425 4.76007262 2.30452706 6.84660596 7.16453500 2.30137081 5.46346280 4.75997478 2.30411278 15.16103880 7.16181709 2.30830882 9.62212937 2.35815119 2.31636389 13.77501302 9.56291211 2.32330858 6.84852318 2.36215897 2.32222725 16.55016040 9.56332411 2.32461332 5.47065148 3.16300479 4.59027668 4.07242230 5.55847456 4.55217967 2.69554296 3.15876705 4.58576775 12.38975824 5.55441205 4.57136850 6.84638601 0.75853684 4.58727470 11.00587795 7.96125830 4.58111675 4.07875472 0.76437880 4.58564079 13.77858022 7.96720616 4.57310002 9.63028076 5.55879199 4.55754391 8.24582303 3.15282015 4.55994742 6.85533694 5.56654148 4.53886408 11.01870540 3.14525260 4.56981739 8.23373135 7.98435624 4.55096528 1.30888060 0.76440136 4.58650684 5.46338937 7.96981327 4.56682587 9.62366745 0.75863785 4.58601498 6.84510194 3.95309055 6.82330111 5.45631057 1.54650940 6.89222331 4.05104237 3.96495248 6.86824229 8.23628047 1.55032179 6.87729618 5.46486264 6.37998356 6.81138120 15.16019548 8.76284142 6.88729341 13.76353828 6.37013968 6.84531064 12.39081240 8.76055328 6.88802814 2.68685931 1.55515472 6.89343683 12.38851722 3.95714557 6.88206862 11.00710123 1.55381329 6.89251209 9.65149586 3.95574048 6.83422278 9.62443759 8.76978151 6.88287192 8.26327017 6.39941188 6.80093395 6.85245713 8.76951920 6.88063808 11.01139361 6.36358145 6.88130193 8.25471803 3.79121671 9.29938789 8.07830036 5.37921080 8.82102628 5.55845646 4.79550699 9.46918675 4.65987051 6.06737981 9.42164800 7.59217123 4.62196066 9.24156052 4.64378328 5.10083009 9.37062818 8.74571644 3.74485588 11.09610321 6.54518693 5.00331074 11.63374830 7.49589971 3.92882900 11.74878365 -------------------------------------------------------------------------------------------------------- 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 4627 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4225893E+04 (-0.2538528E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14401.329379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006238 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851987 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -403239.93027716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72083332 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00071807 eigenvalues EBANDS = 2468.20251044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.89250340 eV energy without entropy = 4225.89178533 energy(sigma->0) = 4225.89226404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4328446E+04 (-0.3928145E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14401.329379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006238 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851987 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -403239.93027716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72083332 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00439509 eigenvalues EBANDS = -1860.23829865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.55341885 eV energy without entropy = -102.54902376 energy(sigma->0) = -102.55195382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3240173E+03 (-0.3025318E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14401.329379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006238 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851987 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -403239.93027716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72083332 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00938721 eigenvalues EBANDS = -2184.26940075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.57073865 eV energy without entropy = -426.58012586 energy(sigma->0) = -426.57386772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) :-0.8573963E+01 (-0.8467830E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14401.329379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006238 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851987 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -403239.93027716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72083332 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01116977 eigenvalues EBANDS = -2192.84514647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14470181 eV energy without entropy = -435.15587157 energy(sigma->0) = -435.14842506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) :-0.2932343E+00 (-0.2924786E+00) number of electron 674.0000008 magnetization 69.8699864 augmentation part 188.3163614 magnetization 53.6381877 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14401.329379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10045E+02 rms(broyden)= 0.10045E+02 rms(prec ) = 0.10122E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851987 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -403239.93027716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72083332 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01125158 eigenvalues EBANDS = -2193.13846255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.43793608 eV energy without entropy = -435.44918766 energy(sigma->0) = -435.44168661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.4556934E+02 (-0.1112549E+02) number of electron 674.0000009 magnetization 67.2341701 augmentation part 199.5114166 magnetization 50.6577133 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.900181 electrons x Angstroem Tr[quadrupol] -14387.663036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023706 eV added-field ion interaction 7.564331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73904E+01 rms(broyden)= 0.73898E+01 rms(prec ) = 0.79744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8914 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.19290688 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402391.99561689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.25310518 PAW double counting = 52149.80106276 -50441.81074905 entropy T*S EENTRO = 0.00509679 eigenvalues EBANDS = -2917.70267198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.86859116 eV energy without entropy = -389.87368795 energy(sigma->0) = -389.87029009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11464 total energy-change (2. order) :-0.4495047E+03 (-0.4819089E+02) number of electron 674.0000007 magnetization 65.7709251 augmentation part 181.0200436 magnetization 45.3950196 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.826074 electrons x Angstroem Tr[quadrupol] -14395.058704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.363138 eV added-field ion interaction -342.489351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15324E+02 rms(broyden)= 0.15324E+02 rms(prec ) = 0.20735E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5911 1.0440 0.1382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1009.79979256 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -403217.38542190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.15803424 PAW double counting = 55974.26425403 -54297.68910992 entropy T*S EENTRO = 0.00662902 eigenvalues EBANDS = -2151.91573595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.37328277 eV energy without entropy = -839.37991179 energy(sigma->0) = -839.37549244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9965 total energy-change (2. order) : 0.3418766E+03 (-0.1142065E+02) number of electron 674.0000009 magnetization 62.8701900 augmentation part 195.3646592 magnetization 51.0225709 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.890198 electrons x Angstroem Tr[quadrupol] -14403.770252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.104523 eV added-field ion interaction 83.558993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92028E+01 rms(broyden)= 0.92024E+01 rms(prec ) = 0.10309E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6173 1.3772 0.3139 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.10675105 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402994.49707855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.47047750 PAW double counting = 57918.06891507 -56265.68762307 entropy T*S EENTRO = -0.00082993 eigenvalues EBANDS = -2435.34554897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.49666174 eV energy without entropy = -497.49583181 energy(sigma->0) = -497.49638509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.6805574E+02 (-0.6766023E+01) number of electron 674.0000009 magnetization 59.9612314 augmentation part 199.3608875 magnetization 50.0635707 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.811678 electrons x Angstroem Tr[quadrupol] -14381.945166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019274 eV added-field ion interaction -28.616216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62117E+01 rms(broyden)= 0.62113E+01 rms(prec ) = 0.85366E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 1.7035 0.6777 0.3649 0.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.01679203 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402369.16329008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.23531430 PAW double counting = 60809.37784335 -59187.83348556 entropy T*S EENTRO = 0.00118168 eigenvalues EBANDS = -2854.46355074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.44091985 eV energy without entropy = -429.44210153 energy(sigma->0) = -429.44131375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) : 0.5139472E+02 (-0.3982661E+01) number of electron 674.0000009 magnetization 57.8060475 augmentation part 200.0261963 magnetization 42.6846788 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.326477 electrons x Angstroem Tr[quadrupol] -14410.852015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.158342 eV added-field ion interaction -109.786641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34784E+01 rms(broyden)= 0.34783E+01 rms(prec ) = 0.49521E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7182 1.8180 0.6528 0.6528 0.3456 0.1216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1243.70729885 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -403044.18690449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.29406336 PAW double counting = 61416.74771248 -59789.45863804 entropy T*S EENTRO = -0.01739320 eigenvalues EBANDS = -2057.52061038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.04619626 eV energy without entropy = -378.02880306 energy(sigma->0) = -378.04039853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.9559095E+01 (-0.2183345E+01) number of electron 674.0000009 magnetization 56.2692351 augmentation part 200.3555291 magnetization 40.3736934 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.520247 electrons x Angstroem Tr[quadrupol] -14421.712036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007918 eV added-field ion interaction -26.102715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45843E+01 rms(broyden)= 0.45838E+01 rms(prec ) = 0.60297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6899 2.1260 0.6702 0.4769 0.4769 0.1222 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.54164839 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -403187.08272984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.45592679 PAW double counting = 62018.59616777 -60394.04319156 entropy T*S EENTRO = -0.01747198 eigenvalues EBANDS = -2004.44391645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.60529173 eV energy without entropy = -387.58781975 energy(sigma->0) = -387.59946773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9979 total energy-change (2. order) : 0.1348198E+02 (-0.5983859E+00) number of electron 674.0000009 magnetization 55.3904276 augmentation part 200.5192637 magnetization 39.6906937 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.210648 electrons x Angstroem Tr[quadrupol] -14416.081094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001298 eV added-field ion interaction -9.940494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28893E+01 rms(broyden)= 0.28892E+01 rms(prec ) = 0.36547E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6606 2.0137 0.5109 0.5109 0.5957 0.5957 0.1220 0.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.71048946 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -403074.27563181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30283240 PAW double counting = 62707.14949278 -61090.60207982 entropy T*S EENTRO = -0.00062048 eigenvalues EBANDS = -2110.79607281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.12331512 eV energy without entropy = -374.12269464 energy(sigma->0) = -374.12310830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10198 total energy-change (2. order) : 0.1837809E+01 (-0.3180495E+00) number of electron 674.0000009 magnetization 54.4028570 augmentation part 201.1545789 magnetization 38.1453806 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.205256 electrons x Angstroem Tr[quadrupol] -14407.972023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001233 eV added-field ion interaction 7.848821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20610E+01 rms(broyden)= 0.20610E+01 rms(prec ) = 0.26607E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6391 2.0606 0.6467 0.6467 0.5499 0.1221 0.4143 0.4143 0.2581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.49986991 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402878.87164241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97714516 PAW double counting = 62419.26854076 -60800.93327068 entropy T*S EENTRO = 0.00356858 eigenvalues EBANDS = -2322.61799277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.28550629 eV energy without entropy = -372.28907487 energy(sigma->0) = -372.28669582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10243 total energy-change (2. order) :-0.1479182E+01 (-0.1848949E+00) number of electron 674.0000009 magnetization 52.6858735 augmentation part 201.1184031 magnetization 37.0836213 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.363596 electrons x Angstroem Tr[quadrupol] -14402.575843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003868 eV added-field ion interaction 12.818806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13322E+01 rms(broyden)= 0.13321E+01 rms(prec ) = 0.14507E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6448 2.1164 0.8011 0.8011 0.5530 0.4468 0.4468 0.1221 0.2813 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.46722022 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402779.88956311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.64928679 PAW double counting = 62528.19184177 -60910.85421252 entropy T*S EENTRO = -0.01556825 eigenvalues EBANDS = -2423.70196811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.76468804 eV energy without entropy = -373.74911979 energy(sigma->0) = -373.75949862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10422 total energy-change (2. order) :-0.5298718E+01 (-0.1358437E+00) number of electron 674.0000009 magnetization 50.8087944 augmentation part 201.1327561 magnetization 35.6061906 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.503802 electrons x Angstroem Tr[quadrupol] -14397.739350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007425 eV added-field ion interaction 14.755564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14697E+01 rms(broyden)= 0.14697E+01 rms(prec ) = 0.17087E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6575 2.0478 0.8559 0.8559 0.6706 0.6706 0.4407 0.4407 0.1221 0.2546 0.2165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.40041984 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402702.84949810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.76947962 PAW double counting = 62716.61250437 -61100.39328831 entropy T*S EENTRO = -0.01507959 eigenvalues EBANDS = -2502.97621948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.06340648 eV energy without entropy = -379.04832689 energy(sigma->0) = -379.05837995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10565 total energy-change (2. order) :-0.3223287E+01 (-0.1538240E+00) number of electron 674.0000009 magnetization 48.6426701 augmentation part 200.7591844 magnetization 33.0788103 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.376570 electrons x Angstroem Tr[quadrupol] -14398.970488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004148 eV added-field ion interaction 9.905606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12406E+01 rms(broyden)= 0.12406E+01 rms(prec ) = 0.14526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6821 1.9936 1.1058 1.1058 0.7312 0.7312 0.1221 0.4613 0.3843 0.3843 0.2855 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.55373901 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402752.26135209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.88653731 PAW double counting = 62663.99218366 -61045.04267409 entropy T*S EENTRO = -0.00652537 eigenvalues EBANDS = -2452.79687684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.28669325 eV energy without entropy = -382.28016788 energy(sigma->0) = -382.28451812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10950 total energy-change (2. order) :-0.4330514E+01 (-0.1693049E+00) number of electron 674.0000009 magnetization 45.9313613 augmentation part 200.3433156 magnetization 30.8142049 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.218259 electrons x Angstroem Tr[quadrupol] -14401.075455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001394 eV added-field ion interaction 5.090070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96421E+00 rms(broyden)= 0.96419E+00 rms(prec ) = 0.10988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7095 2.1412 1.3273 1.3273 0.7137 0.7137 0.6786 0.3855 0.3855 0.1221 0.2848 0.2429 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.74095805 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402821.81676227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.76974439 PAW double counting = 62617.17531801 -60996.01913267 entropy T*S EENTRO = -0.00548412 eigenvalues EBANDS = -2381.85012333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.61720678 eV energy without entropy = -386.61172266 energy(sigma->0) = -386.61537874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10813 total energy-change (2. order) :-0.4178315E+01 (-0.1189649E+00) number of electron 674.0000009 magnetization 43.6538113 augmentation part 200.2288444 magnetization 29.0613834 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.189291 electrons x Angstroem Tr[quadrupol] -14401.115735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001048 eV added-field ion interaction 8.932681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83135E+00 rms(broyden)= 0.83133E+00 rms(prec ) = 0.10222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7179 2.1777 1.8100 1.1114 0.7215 0.7215 0.7091 0.4280 0.4280 0.3896 0.1221 0.2616 0.2616 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.58391408 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402838.24841464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.90560292 PAW double counting = 62632.12336024 -61010.82000501 entropy T*S EENTRO = -0.00892693 eigenvalues EBANDS = -2370.71932724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.79552142 eV energy without entropy = -390.78659448 energy(sigma->0) = -390.79254577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) :-0.3269296E+01 (-0.8892341E-01) number of electron 674.0000009 magnetization 41.2696113 augmentation part 200.2841883 magnetization 27.5569251 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.239086 electrons x Angstroem Tr[quadrupol] -14400.316770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001672 eV added-field ion interaction 13.422508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82564E+00 rms(broyden)= 0.82563E+00 rms(prec ) = 0.10266E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7316 2.1907 2.1907 0.7697 0.7697 0.8586 0.8586 0.5933 0.4170 0.4170 0.1221 0.3555 0.2751 0.2328 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.07311740 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402817.27640133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.64667910 PAW double counting = 62587.19959841 -60966.02483439 entropy T*S EENTRO = -0.01222240 eigenvalues EBANDS = -2397.05902934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.06481740 eV energy without entropy = -394.05259500 energy(sigma->0) = -394.06074326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11307 total energy-change (2. order) :-0.2992631E+01 (-0.9073918E-01) number of electron 674.0000009 magnetization 39.6058224 augmentation part 200.3708391 magnetization 26.9570514 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.325801 electrons x Angstroem Tr[quadrupol] -14399.697330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003105 eV added-field ion interaction 18.290753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70131E+00 rms(broyden)= 0.70130E+00 rms(prec ) = 0.81580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7287 2.2281 2.2281 0.9426 0.9426 0.7961 0.7961 0.5740 0.5740 0.3833 0.3833 0.1221 0.2816 0.2442 0.2442 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.93992949 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402793.92401879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.42864628 PAW double counting = 62463.22653019 -60841.47334766 entropy T*S EENTRO = -0.01901481 eigenvalues EBANDS = -2426.62444821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.05744835 eV energy without entropy = -397.03843354 energy(sigma->0) = -397.05111008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10761 total energy-change (2. order) :-0.1802020E+01 (-0.4005336E-01) number of electron 674.0000009 magnetization 37.2052868 augmentation part 200.4082394 magnetization 25.3071793 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.387061 electrons x Angstroem Tr[quadrupol] -14399.270885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004383 eV added-field ion interaction 21.729943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65592E+00 rms(broyden)= 0.65592E+00 rms(prec ) = 0.74836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7395 2.5803 1.9589 1.1430 1.1430 0.7500 0.7500 0.6736 0.6736 0.3969 0.3969 0.1221 0.3094 0.2646 0.2646 0.1911 0.2137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.37784163 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402780.25774793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.12225012 PAW double counting = 62414.03900340 -60792.14749887 entropy T*S EENTRO = -0.02261245 eigenvalues EBANDS = -2444.35897931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.85946825 eV energy without entropy = -398.83685580 energy(sigma->0) = -398.85193076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11393 total energy-change (2. order) :-0.2119650E+01 (-0.5529065E-01) number of electron 674.0000009 magnetization 31.8034840 augmentation part 200.4172418 magnetization 20.7561992 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.445559 electrons x Angstroem Tr[quadrupol] -14398.744200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005808 eV added-field ion interaction 25.014089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68567E+00 rms(broyden)= 0.68567E+00 rms(prec ) = 0.79907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8580 3.7404 2.2250 1.4921 1.4921 0.7412 0.7412 0.6729 0.6729 0.6732 0.3987 0.3987 0.1221 0.3123 0.2708 0.2404 0.1912 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.66056315 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402767.07162402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.60136492 PAW double counting = 62381.06599737 -60759.24131771 entropy T*S EENTRO = -0.01617167 eigenvalues EBANDS = -2461.36620559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.97911840 eV energy without entropy = -400.96294673 energy(sigma->0) = -400.97372785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12833 total energy-change (2. order) :-0.3742556E+01 (-0.1843282E+00) number of electron 674.0000009 magnetization 28.0623783 augmentation part 200.2583342 magnetization 19.1513951 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.393553 electrons x Angstroem Tr[quadrupol] -14399.510994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004531 eV added-field ion interaction 19.746014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65263E+00 rms(broyden)= 0.65262E+00 rms(prec ) = 0.73620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9022 4.6897 2.3818 1.5651 1.5651 0.7504 0.7504 0.6795 0.6795 0.6929 0.3939 0.3939 0.1221 0.3810 0.2924 0.2703 0.2418 0.1911 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.39376453 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402783.93147825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.99811828 PAW double counting = 62259.12794207 -60636.49497076 entropy T*S EENTRO = -0.02239496 eigenvalues EBANDS = -2441.18093063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.72167457 eV energy without entropy = -404.69927961 energy(sigma->0) = -404.71420958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12046 total energy-change (2. order) :-0.2445132E+01 (-0.7691395E-01) number of electron 674.0000009 magnetization 26.2385553 augmentation part 200.1456624 magnetization 18.8123201 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.276450 electrons x Angstroem Tr[quadrupol] -14400.878456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002236 eV added-field ion interaction 13.045693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51634E+00 rms(broyden)= 0.51633E+00 rms(prec ) = 0.54533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8899 5.0416 2.3861 1.6008 1.6008 0.7542 0.7542 0.6993 0.6993 0.6371 0.3890 0.3890 0.3909 0.1221 0.2702 0.2733 0.2733 0.2358 0.1912 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.69573878 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402806.72276611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.09083493 PAW double counting = 62147.51800717 -60524.08002953 entropy T*S EENTRO = -0.02479091 eigenvalues EBANDS = -2413.03207578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.16680629 eV energy without entropy = -407.14201538 energy(sigma->0) = -407.15854266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.1558000E+01 (-0.1801104E-01) number of electron 674.0000009 magnetization 25.2755744 augmentation part 200.1006254 magnetization 18.7026417 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.199748 electrons x Angstroem Tr[quadrupol] -14402.057427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001167 eV added-field ion interaction 16.577739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48640E+00 rms(broyden)= 0.48640E+00 rms(prec ) = 0.50294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8563 5.1059 2.3898 1.6120 1.6120 0.7549 0.7549 0.7032 0.7032 0.6214 0.3872 0.3872 0.3469 0.1221 0.2918 0.2918 0.2700 0.2378 0.1912 0.2016 0.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.22885309 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402819.14490043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.73389219 PAW double counting = 62113.55917015 -60489.97703241 entropy T*S EENTRO = -0.02825236 eigenvalues EBANDS = -2404.48481202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72480664 eV energy without entropy = -408.69655427 energy(sigma->0) = -408.71538918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10573 total energy-change (2. order) :-0.6841672E+00 (-0.5103385E-02) number of electron 674.0000009 magnetization 25.7454711 augmentation part 200.0878306 magnetization 19.6777972 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.156595 electrons x Angstroem Tr[quadrupol] -14402.207576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000717 eV added-field ion interaction 10.193058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48979E+00 rms(broyden)= 0.48979E+00 rms(prec ) = 0.50536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8587 4.9842 2.3048 1.5664 1.5664 0.8593 0.7552 0.7552 0.6975 0.6975 0.5849 0.5849 0.3969 0.3969 0.1221 0.3677 0.3177 0.2704 0.2404 0.1912 0.1995 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.84462251 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402825.07286969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12792733 PAW double counting = 62101.45259039 -60477.86573526 entropy T*S EENTRO = -0.02880449 eigenvalues EBANDS = -2392.25497980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.40897387 eV energy without entropy = -409.38016937 energy(sigma->0) = -409.39937237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.2013989E+00 (-0.9311120E-03) number of electron 674.0000009 magnetization 27.5923552 augmentation part 200.0956276 magnetization 21.2672300 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.177712 electrons x Angstroem Tr[quadrupol] -14402.015309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000924 eV added-field ion interaction 9.976926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48501E+00 rms(broyden)= 0.48501E+00 rms(prec ) = 0.50038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8901 4.9076 2.0107 2.2542 1.5275 1.5275 0.7584 0.7584 0.6750 0.6750 0.6792 0.6792 0.5325 0.3996 0.3996 0.1221 0.3217 0.2751 0.2751 0.2411 0.1911 0.1988 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.62828354 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402822.45424889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.29833904 PAW double counting = 62109.46033576 -60485.91756075 entropy T*S EENTRO = -0.02896812 eigenvalues EBANDS = -2394.58203069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.20757495 eV energy without entropy = -409.17860683 energy(sigma->0) = -409.19791891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11735 total energy-change (2. order) : 0.5920458E+00 (-0.6480886E-02) number of electron 674.0000009 magnetization 30.3692013 augmentation part 200.1322086 magnetization 23.0156205 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.240279 electrons x Angstroem Tr[quadrupol] -14401.724780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001689 eV added-field ion interaction 21.375419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47629E+00 rms(broyden)= 0.47629E+00 rms(prec ) = 0.49204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 4.9978 3.6155 2.3147 1.5041 1.5041 0.7579 0.7579 0.8802 0.8802 0.6699 0.6699 0.6212 0.3960 0.3960 0.1221 0.3624 0.3003 0.2846 0.2685 0.2408 0.1911 0.1989 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.02601118 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402811.86367982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.82453231 PAW double counting = 62138.57324356 -60515.21596727 entropy T*S EENTRO = -0.02551590 eigenvalues EBANDS = -2416.32242836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.61552914 eV energy without entropy = -408.59001325 energy(sigma->0) = -408.60702385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13353 total energy-change (2. order) :-0.1384907E+00 (-0.1070001E-01) number of electron 674.0000009 magnetization 34.3196217 augmentation part 200.1660729 magnetization 25.4630195 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.331957 electrons x Angstroem Tr[quadrupol] -14401.508005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003224 eV added-field ion interaction 34.483311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45895E+00 rms(broyden)= 0.45894E+00 rms(prec ) = 0.46712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0238 5.4812 4.9906 2.3641 1.4939 1.4939 0.9828 0.9828 0.7546 0.7546 0.6841 0.6841 0.5153 0.5153 0.3954 0.3954 0.1221 0.3264 0.3130 0.2691 0.2405 0.2502 0.1911 0.1988 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.13236822 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402797.34891373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.98679582 PAW double counting = 62132.88366311 -60509.39402916 entropy T*S EENTRO = -0.01154003 eigenvalues EBANDS = -2444.39063920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75401981 eV energy without entropy = -408.74247978 energy(sigma->0) = -408.75017313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13732 total energy-change (2. order) :-0.1648801E+00 (-0.1263510E-01) number of electron 674.0000009 magnetization 32.3596957 augmentation part 200.1852463 magnetization 22.2929908 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.426087 electrons x Angstroem Tr[quadrupol] -14399.530630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005311 eV added-field ion interaction 31.548621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58882E+00 rms(broyden)= 0.58881E+00 rms(prec ) = 0.59702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9523 5.2331 4.2338 2.3267 1.4927 1.4927 0.9868 0.9868 0.7553 0.7553 0.6740 0.6740 0.5692 0.4865 0.3958 0.3958 0.2697 0.1221 0.3245 0.3093 0.2697 0.2406 0.2507 0.1911 0.1988 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.19559140 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402770.66656374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.23575708 PAW double counting = 62148.82077901 -60525.34672426 entropy T*S EENTRO = -0.00835336 eigenvalues EBANDS = -2468.53766121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91889994 eV energy without entropy = -408.91054658 energy(sigma->0) = -408.91611548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) :-0.5832994E+00 (-0.2431655E-02) number of electron 674.0000009 magnetization 20.7088945 augmentation part 200.1715112 magnetization 11.1219307 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.357737 electrons x Angstroem Tr[quadrupol] -14399.991239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003744 eV added-field ion interaction 21.151017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53637E+00 rms(broyden)= 0.53637E+00 rms(prec ) = 0.54989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 7.2959 2.1923 1.8703 1.8703 1.5701 1.5701 1.0955 1.0955 0.7546 0.7546 0.6674 0.6674 0.5986 0.5986 0.3966 0.3966 0.1221 0.3390 0.3086 0.2672 0.2672 0.2408 0.1911 0.1988 0.2152 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.79955506 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402784.97880591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.56749791 PAW double counting = 62133.09693971 -60509.55439176 entropy T*S EENTRO = -0.00908597 eigenvalues EBANDS = -2443.81218350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.50219930 eV energy without entropy = -409.49311332 energy(sigma->0) = -409.49917064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16437 total energy-change (2. order) :-0.2480652E+01 (-0.1209443E+00) number of electron 674.0000009 magnetization 13.6060319 augmentation part 200.0473726 magnetization 8.7231280 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.091293 electrons x Angstroem Tr[quadrupol] -14405.421962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000244 eV added-field ion interaction -7.576691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58453E+00 rms(broyden)= 0.58450E+00 rms(prec ) = 0.63188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0880 9.8010 2.1085 2.1085 2.1390 1.6780 1.6780 1.1577 1.1577 0.7547 0.7547 0.6911 0.6911 0.5919 0.5919 0.3969 0.3969 0.1221 0.3823 0.3435 0.3014 0.2730 0.2597 0.2408 0.1717 0.1912 0.1989 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.07534702 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402874.00021737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22034431 PAW double counting = 62049.18767822 -60425.47275432 entropy T*S EENTRO = -0.02386447 eigenvalues EBANDS = -2326.35765995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.98285140 eV energy without entropy = -411.95898694 energy(sigma->0) = -411.97489658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15280 total energy-change (2. order) :-0.9046530E+00 (-0.3707241E-01) number of electron 674.0000009 magnetization 5.1886925 augmentation part 199.9761619 magnetization 2.9708937 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.362485 electrons x Angstroem Tr[quadrupol] -14408.119401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003844 eV added-field ion interaction -33.328396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54885E+00 rms(broyden)= 0.54883E+00 rms(prec ) = 0.58984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2031 13.5448 1.9954 1.9954 2.1448 1.8586 1.8586 1.1356 1.1356 0.7552 0.7552 0.7092 0.7092 0.5987 0.5987 0.5110 0.3963 0.3963 0.1221 0.3615 0.3057 0.2866 0.2691 0.2407 0.2523 0.1988 0.1911 0.1716 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.32004128 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402922.87753439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39694332 PAW double counting = 62015.85227991 -60392.33176719 entropy T*S EENTRO = -0.00453141 eigenvalues EBANDS = -2251.63121107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.88750438 eV energy without entropy = -412.88297297 energy(sigma->0) = -412.88599391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15172 total energy-change (2. order) :-0.8192776E+00 (-0.3322871E-01) number of electron 674.0000009 magnetization 3.6554595 augmentation part 199.9659419 magnetization 2.7983696 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.677125 electrons x Angstroem Tr[quadrupol] -14411.262294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013413 eV added-field ion interaction -60.237456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36758E+00 rms(broyden)= 0.36757E+00 rms(prec ) = 0.40803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 14.1342 2.1011 1.9189 1.9189 1.9422 1.9422 1.1012 1.1012 0.7557 0.7557 0.7369 0.7369 0.6128 0.6128 0.3954 0.3954 0.4076 0.4076 0.1221 0.3191 0.2836 0.2836 0.2801 0.2411 0.2569 0.1988 0.1911 0.1717 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.40141229 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402971.49437073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61935665 PAW double counting = 61955.81515461 -60332.40199064 entropy T*S EENTRO = 0.01335910 eigenvalues EBANDS = -2176.04797848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.70678203 eV energy without entropy = -413.72014113 energy(sigma->0) = -413.71123506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11126 total energy-change (2. order) :-0.4075279E+00 (-0.2354184E-02) number of electron 674.0000009 magnetization 3.5772257 augmentation part 199.8596391 magnetization 3.0238861 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.732085 electrons x Angstroem Tr[quadrupol] -14411.787363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015679 eV added-field ion interaction -65.126758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35730E+00 rms(broyden)= 0.35721E+00 rms(prec ) = 0.40116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1599 14.1329 2.0965 1.9912 1.9912 1.8948 1.8948 1.0712 1.0712 0.7558 0.7558 0.7406 0.7406 0.6241 0.6241 0.3964 0.3964 0.3803 0.3803 0.1221 0.3455 0.3455 0.3121 0.2729 0.2615 0.2411 0.2139 0.1988 0.1911 0.1716 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1288.50984420 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402977.22952316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19842055 PAW double counting = 61957.76496340 -60334.52075960 entropy T*S EENTRO = 0.00132781 eigenvalues EBANDS = -2165.22685833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.11430997 eV energy without entropy = -414.11563778 energy(sigma->0) = -414.11475257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10354 total energy-change (2. order) : 0.6408398E-01 (-0.4902092E-03) number of electron 674.0000009 magnetization 5.4507654 augmentation part 199.9820384 magnetization 4.9498228 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.723576 electrons x Angstroem Tr[quadrupol] -14411.663259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015317 eV added-field ion interaction -64.369785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32830E+00 rms(broyden)= 0.32825E+00 rms(prec ) = 0.36622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 14.5909 2.2417 2.2417 1.8548 1.7974 1.7974 1.2159 1.2159 0.9391 0.9391 0.7564 0.7564 0.6449 0.6449 0.6074 0.6074 0.3966 0.3966 0.4210 0.1221 0.3528 0.3041 0.2783 0.2669 0.2406 0.2497 0.1989 0.1911 0.1716 0.1860 0.1460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.26717939 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402970.97634347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25139772 PAW double counting = 61960.89310213 -60337.71850104 entropy T*S EENTRO = 0.00482941 eigenvalues EBANDS = -2172.16016529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05022599 eV energy without entropy = -414.05505541 energy(sigma->0) = -414.05183580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13530 total energy-change (2. order) :-0.7099588E+00 (-0.4061122E-02) number of electron 674.0000009 magnetization 3.2165721 augmentation part 200.0035392 magnetization 2.4317014 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.647016 electrons x Angstroem Tr[quadrupol] -14410.885991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012247 eV added-field ion interaction -57.558997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28877E+00 rms(broyden)= 0.28877E+00 rms(prec ) = 0.33704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 18.2079 2.1158 2.1158 2.1589 2.1589 1.4556 1.4556 1.5111 0.9709 0.9709 0.7555 0.7555 0.6554 0.6554 0.6174 0.5518 0.5518 0.3964 0.3964 0.1221 0.3605 0.3128 0.2920 0.2770 0.2655 0.2412 0.2412 0.1989 0.1911 0.1717 0.1861 0.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.08103723 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402950.18602975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41717938 PAW double counting = 62018.15750787 -60395.53008269 entropy T*S EENTRO = 0.00695613 eigenvalues EBANDS = -2199.09502814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76018481 eV energy without entropy = -414.76714094 energy(sigma->0) = -414.76250352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13890 total energy-change (2. order) :-0.4286460E+00 (-0.5081182E-02) number of electron 674.0000009 magnetization 1.6073860 augmentation part 200.0891569 magnetization 1.2313528 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.718312 electrons x Angstroem Tr[quadrupol] -14411.440536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015095 eV added-field ion interaction -59.615146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20097E+00 rms(broyden)= 0.20096E+00 rms(prec ) = 0.22513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 20.6749 2.2890 2.2890 1.9320 1.9320 1.5174 1.5174 1.5645 1.0191 1.0191 0.7549 0.7549 0.6957 0.6957 0.6155 0.5683 0.5683 0.3966 0.3966 0.4492 0.1221 0.3435 0.3090 0.2824 0.2808 0.2609 0.2409 0.2382 0.1989 0.1911 0.1716 0.1862 0.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.02204130 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402935.04189543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73403562 PAW double counting = 62021.41835824 -60399.42214951 entropy T*S EENTRO = 0.00164518 eigenvalues EBANDS = -2211.28914140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18883085 eV energy without entropy = -415.19047603 energy(sigma->0) = -415.18937924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12038 total energy-change (2. order) :-0.8307781E-01 (-0.1701021E-02) number of electron 674.0000009 magnetization 1.0446557 augmentation part 200.0814876 magnetization 0.9774365 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.778597 electrons x Angstroem Tr[quadrupol] -14412.108853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017735 eV added-field ion interaction -62.295429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18339E+00 rms(broyden)= 0.18339E+00 rms(prec ) = 0.20843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 21.9075 2.4170 2.4170 1.8761 1.8761 1.6151 1.5384 1.5384 1.0589 1.0589 0.7552 0.7552 0.7199 0.7199 0.5638 0.5638 0.5730 0.5730 0.3967 0.3967 0.1221 0.3478 0.3158 0.3050 0.2749 0.2653 0.2401 0.2469 0.2127 0.1989 0.1911 0.1861 0.1716 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.33911764 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402940.80120863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56743643 PAW double counting = 62010.27921068 -60388.32318807 entropy T*S EENTRO = 0.00063428 eigenvalues EBANDS = -2202.72218614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27190866 eV energy without entropy = -415.27254294 energy(sigma->0) = -415.27212009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10720 total energy-change (2. order) :-0.1674486E+00 (-0.6179982E-03) number of electron 674.0000009 magnetization 1.0274155 augmentation part 200.0818115 magnetization 1.0678772 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.783547 electrons x Angstroem Tr[quadrupol] -14412.213662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017961 eV added-field ion interaction -60.353631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16176E+00 rms(broyden)= 0.16176E+00 rms(prec ) = 0.18701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 22.2898 2.4897 2.4897 1.8688 1.8688 1.5626 1.5626 1.6049 1.0716 1.0716 0.7554 0.7554 0.7409 0.7409 0.5519 0.5519 0.5534 0.5534 0.3965 0.3965 0.4212 0.3727 0.1221 0.3139 0.2832 0.2797 0.2637 0.2395 0.2395 0.1988 0.1911 0.1868 0.1716 0.1762 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.28068933 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402935.63130691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33427320 PAW double counting = 62015.00379050 -60393.13975896 entropy T*S EENTRO = 0.00046700 eigenvalues EBANDS = -2209.67578657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43935725 eV energy without entropy = -415.43982425 energy(sigma->0) = -415.43951292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10526 total energy-change (2. order) :-0.1442014E+00 (-0.3640844E-03) number of electron 674.0000009 magnetization 1.0712555 augmentation part 200.0873231 magnetization 1.1108931 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.768131 electrons x Angstroem Tr[quadrupol] -14412.043873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017261 eV added-field ion interaction -56.874430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13803E+00 rms(broyden)= 0.13803E+00 rms(prec ) = 0.15982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 22.5686 2.5201 2.5201 1.8639 1.8639 1.6068 1.6068 1.5738 1.1330 1.1330 0.7560 0.7560 0.8027 0.8027 0.6081 0.6081 0.5791 0.5791 0.5842 0.3965 0.3965 0.3678 0.1221 0.3251 0.3025 0.2713 0.2713 0.2516 0.2408 0.2295 0.1989 0.1911 0.1862 0.1716 0.1649 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.76059006 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402926.02086092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12941668 PAW double counting = 62024.44629099 -60402.68750057 entropy T*S EENTRO = -0.00056194 eigenvalues EBANDS = -2222.59920808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58355862 eV energy without entropy = -415.58299668 energy(sigma->0) = -415.58337130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.1736075E+00 (-0.6348449E-03) number of electron 674.0000009 magnetization 0.9090345 augmentation part 200.1023488 magnetization 0.9372145 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.731321 electrons x Angstroem Tr[quadrupol] -14411.580786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015646 eV added-field ion interaction -51.966927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11707E+00 rms(broyden)= 0.11707E+00 rms(prec ) = 0.13734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 22.8707 2.5662 2.5662 1.8735 1.8735 1.8499 1.5123 1.5123 1.2212 1.2212 0.9284 0.9284 0.7557 0.7557 0.6454 0.6454 0.5913 0.5913 0.6035 0.3966 0.3966 0.4021 0.1221 0.3463 0.3131 0.2949 0.2760 0.2655 0.2406 0.2459 0.2177 0.1989 0.1911 0.1860 0.1716 0.1636 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.66970762 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402907.94434825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85275041 PAW double counting = 62032.89214511 -60411.25314508 entropy T*S EENTRO = -0.00034283 eigenvalues EBANDS = -2245.36220831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75716616 eV energy without entropy = -415.75682334 energy(sigma->0) = -415.75705189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12816 total energy-change (2. order) :-0.7430221E-01 (-0.1571413E-02) number of electron 674.0000009 magnetization 0.8111955 augmentation part 200.1383043 magnetization 0.8568829 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.658237 electrons x Angstroem Tr[quadrupol] -14410.642739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012675 eV added-field ion interaction -40.881889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85140E-01 rms(broyden)= 0.85138E-01 rms(prec ) = 0.97663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 22.9551 2.8170 2.8170 2.1364 1.8846 1.8846 1.5517 1.5517 1.1713 1.1713 0.9598 0.9598 0.7554 0.7554 0.6656 0.6656 0.5844 0.5844 0.5611 0.5611 0.3966 0.3966 0.3614 0.3614 0.1221 0.3114 0.2942 0.2747 0.2641 0.2408 0.2442 0.2174 0.1989 0.1911 0.1860 0.1716 0.1636 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.75771707 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402869.85964432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59846869 PAW double counting = 62038.19336270 -60416.68783891 entropy T*S EENTRO = -0.00065667 eigenvalues EBANDS = -2294.22115209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83146838 eV energy without entropy = -415.83081171 energy(sigma->0) = -415.83124949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11882 total energy-change (2. order) :-0.8366923E-01 (-0.7092027E-03) number of electron 674.0000009 magnetization 0.8696849 augmentation part 200.1583604 magnetization 0.8997069 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.588874 electrons x Angstroem Tr[quadrupol] -14409.647946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010145 eV added-field ion interaction -34.816908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64482E-01 rms(broyden)= 0.64480E-01 rms(prec ) = 0.72260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 22.8852 3.1168 3.1168 2.1925 1.8875 1.8875 1.6271 1.6271 1.1163 1.1163 1.0095 1.0095 0.7554 0.7554 0.6778 0.6778 0.6093 0.6093 0.6315 0.6315 0.3965 0.3965 0.4335 0.3552 0.1221 0.3148 0.2972 0.2760 0.2760 0.2658 0.2408 0.2453 0.2160 0.1989 0.1911 0.1860 0.1716 0.1636 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.82522911 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402842.39046973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41034469 PAW double counting = 62041.82685130 -60420.36626439 entropy T*S EENTRO = -0.00075966 eigenvalues EBANDS = -2327.60834408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91513761 eV energy without entropy = -415.91437795 energy(sigma->0) = -415.91488439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12256 total energy-change (2. order) :-0.1165997E+00 (-0.9237606E-03) number of electron 674.0000009 magnetization 0.8809838 augmentation part 200.1840745 magnetization 0.8519847 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.489728 electrons x Angstroem Tr[quadrupol] -14408.265970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007016 eV added-field ion interaction -26.032618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44637E-01 rms(broyden)= 0.44633E-01 rms(prec ) = 0.46529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 22.7776 3.8426 3.0301 1.8852 1.8852 2.0838 1.6215 1.6215 1.2887 1.2887 1.0278 1.0278 0.7555 0.7555 0.7695 0.7695 0.6516 0.6516 0.6162 0.6162 0.5705 0.3965 0.3965 0.1221 0.3600 0.3529 0.3114 0.2926 0.2779 0.2675 0.2537 0.2406 0.2429 0.2151 0.1989 0.1911 0.1860 0.1716 0.1636 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.61264691 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402806.07566140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18686638 PAW double counting = 62050.26516444 -60428.86779482 entropy T*S EENTRO = -0.00092221 eigenvalues EBANDS = -2372.54031176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03173732 eV energy without entropy = -416.03081510 energy(sigma->0) = -416.03142991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11942 total energy-change (2. order) :-0.1175101E+00 (-0.7234040E-03) number of electron 674.0000009 magnetization 0.5695712 augmentation part 200.2018367 magnetization 0.4877053 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.393633 electrons x Angstroem Tr[quadrupol] -14407.145239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004533 eV added-field ion interaction -13.877796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43676E-01 rms(broyden)= 0.43673E-01 rms(prec ) = 0.45811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 22.9129 5.1062 2.5002 2.2444 2.2444 1.8870 1.8870 1.5344 1.4137 1.4137 0.9524 0.9524 0.7555 0.7555 0.8742 0.8742 0.6607 0.6607 0.6103 0.6103 0.5966 0.3965 0.3965 0.4384 0.3774 0.1221 0.3439 0.3117 0.2941 0.2757 0.2655 0.2475 0.2409 0.2409 0.2145 0.1989 0.1911 0.1860 0.1716 0.1636 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.76995300 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402772.81535348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99204765 PAW double counting = 62058.56609497 -60437.21414408 entropy T*S EENTRO = -0.00087641 eigenvalues EBANDS = -2417.83524422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14924742 eV energy without entropy = -416.14837101 energy(sigma->0) = -416.14895529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11713 total energy-change (2. order) :-0.7364470E-01 (-0.6336219E-03) number of electron 674.0000009 magnetization 0.1607643 augmentation part 200.2167485 magnetization 0.0966347 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.324663 electrons x Angstroem Tr[quadrupol] -14405.858861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003084 eV added-field ion interaction -9.508863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39107E-01 rms(broyden)= 0.39105E-01 rms(prec ) = 0.42653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 23.2904 6.9474 2.5404 2.5404 2.4126 1.8863 1.8863 1.4669 1.4669 1.3696 1.2094 0.9598 0.9598 0.7555 0.7555 0.6996 0.6996 0.6647 0.6647 0.6261 0.6261 0.6024 0.3965 0.3965 0.3884 0.1221 0.3523 0.3233 0.3085 0.2916 0.2768 0.2657 0.2464 0.2405 0.2402 0.2144 0.1989 0.1911 0.1860 0.1716 0.1636 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.14033532 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402743.95240635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86790653 PAW double counting = 62063.23169813 -60441.91701561 entropy T*S EENTRO = -0.00091742 eigenvalues EBANDS = -2450.98076788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22289213 eV energy without entropy = -416.22197471 energy(sigma->0) = -416.22258632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11516 total energy-change (2. order) :-0.7375772E-01 (-0.4871433E-03) number of electron 674.0000009 magnetization 0.0307574 augmentation part 200.2219247 magnetization 0.0299742 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.289525 electrons x Angstroem Tr[quadrupol] -14405.060376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002452 eV added-field ion interaction -7.615903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36309E-01 rms(broyden)= 0.36309E-01 rms(prec ) = 0.39458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 23.4109 7.8824 2.5583 2.5583 2.4275 1.8852 1.8852 1.4731 1.4731 1.4001 1.4001 0.9853 0.9853 0.7555 0.7555 0.7685 0.7685 0.6338 0.6338 0.6198 0.6198 0.5787 0.4997 0.3965 0.3965 0.1221 0.3755 0.3550 0.3150 0.3047 0.2904 0.2763 0.2657 0.2463 0.2406 0.2395 0.2143 0.1989 0.1911 0.1860 0.1716 0.1636 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.03392596 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402727.25987671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77006039 PAW double counting = 62066.95481292 -60445.67808380 entropy T*S EENTRO = -0.00089949 eigenvalues EBANDS = -2469.50486426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29664984 eV energy without entropy = -416.29575035 energy(sigma->0) = -416.29635001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11155 total energy-change (2. order) :-0.5450009E-01 (-0.2825753E-03) number of electron 674.0000009 magnetization -0.0057087 augmentation part 200.2211127 magnetization 0.0183178 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.276134 electrons x Angstroem Tr[quadrupol] -14404.657126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002231 eV added-field ion interaction -7.263642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31870E-01 rms(broyden)= 0.31870E-01 rms(prec ) = 0.34165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 23.4244 8.6629 2.5660 2.5660 2.6226 1.8856 1.8856 1.4802 1.4802 1.5350 1.5350 1.0039 1.0039 0.7555 0.7555 0.8822 0.8822 0.6449 0.6449 0.6162 0.6162 0.5930 0.5930 0.3965 0.3965 0.3941 0.1221 0.3590 0.3326 0.3103 0.2985 0.2839 0.2764 0.2654 0.2460 0.2407 0.2394 0.2143 0.1989 0.1911 0.1860 0.1716 0.1636 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.38640908 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402720.28219321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71795407 PAW double counting = 62069.81377769 -60448.54744543 entropy T*S EENTRO = -0.00079030 eigenvalues EBANDS = -2476.82713700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35114994 eV energy without entropy = -416.35035964 energy(sigma->0) = -416.35088651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11738 total energy-change (2. order) :-0.5852534E-01 (-0.3675130E-03) number of electron 674.0000009 magnetization -0.1624983 augmentation part 200.2136868 magnetization -0.1337716 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.275305 electrons x Angstroem Tr[quadrupol] -14403.751466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002217 eV added-field ion interaction -17.920077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24948E-01 rms(broyden)= 0.24948E-01 rms(prec ) = 0.26598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 23.8030 7.1259 2.9304 1.7503 1.7503 2.1431 2.0355 2.0355 1.2313 1.2313 0.9852 0.9852 0.7915 0.7915 0.6385 0.6385 0.6380 0.5608 0.5608 0.5383 0.5383 0.3783 0.3532 0.1447 0.3239 0.3084 0.2988 0.2890 0.1702 0.1702 0.1879 0.1879 0.1879 0.1986 0.2038 0.2707 0.2499 0.2499 0.2456 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.72998717 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402717.37933126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67954897 PAW double counting = 62072.10951345 -60450.82784677 entropy T*S EENTRO = -0.00074876 eigenvalues EBANDS = -2469.10907323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40967528 eV energy without entropy = -416.40892651 energy(sigma->0) = -416.40942569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11841 total energy-change (2. order) : 0.5176618E-02 (-0.2647143E-03) number of electron 674.0000009 magnetization 0.0274338 augmentation part 200.2007798 magnetization 0.0948096 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.320734 electrons x Angstroem Tr[quadrupol] -14403.738487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003009 eV added-field ion interaction -28.532735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17310E-01 rms(broyden)= 0.17307E-01 rms(prec ) = 0.18298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 23.5472 8.5127 2.9630 1.7518 1.7518 2.1429 2.1429 2.1631 1.2532 1.2532 1.0091 1.0091 0.8574 0.8574 0.6472 0.6472 0.5953 0.5953 0.6247 0.6247 0.5150 0.3741 0.3741 0.3377 0.1448 0.3155 0.3063 0.2918 0.2918 0.1706 0.1706 0.1838 0.1838 0.1890 0.1987 0.2065 0.2680 0.2495 0.2474 0.2474 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.11653679 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402730.02851876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74802357 PAW double counting = 62063.36731218 -60441.99407410 entropy T*S EENTRO = -0.00052237 eigenvalues EBANDS = -2446.00153113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40449866 eV energy without entropy = -416.40397629 energy(sigma->0) = -416.40432454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.3631516E-01 (-0.1085096E-03) number of electron 674.0000009 magnetization 0.1376842 augmentation part 200.1940157 magnetization 0.1560163 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.314408 electrons x Angstroem Tr[quadrupol] -14404.038142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002892 eV added-field ion interaction -19.527277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10982E-01 rms(broyden)= 0.10982E-01 rms(prec ) = 0.12365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 23.3760 9.6854 2.9847 1.7578 1.7578 2.2180 2.2180 2.0735 1.2984 1.2984 1.0364 1.0364 0.9208 0.9208 0.6862 0.6862 0.6158 0.6158 0.6507 0.6507 0.5514 0.4055 0.3848 0.3607 0.1428 0.3370 0.3135 0.2992 0.2929 0.2929 0.1707 0.1707 0.1820 0.1820 0.1891 0.1987 0.2018 0.2666 0.2493 0.2462 0.2446 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.12211221 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402728.71687899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72222039 PAW double counting = 62064.70908751 -60443.31763710 entropy T*S EENTRO = -0.00072000 eigenvalues EBANDS = -2456.34727299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44081382 eV energy without entropy = -416.44009382 energy(sigma->0) = -416.44057382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10914 total energy-change (2. order) :-0.3169464E-01 (-0.6813648E-04) number of electron 674.0000009 magnetization 0.1190608 augmentation part 200.1906318 magnetization 0.1060377 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.318977 electrons x Angstroem Tr[quadrupol] -14404.205830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002977 eV added-field ion interaction -15.052533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10946E-01 rms(broyden)= 0.10945E-01 rms(prec ) = 0.12400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4950 23.4058 10.5952 2.9832 2.2764 2.2764 1.7555 1.7555 1.9831 1.4370 1.4370 1.0196 1.0196 1.0133 1.0133 0.6817 0.6817 0.6892 0.6892 0.6317 0.6317 0.5637 0.4087 0.4087 0.3643 0.3643 0.1419 0.3279 0.3130 0.2971 0.2971 0.1695 0.1695 0.1869 0.1937 0.1937 0.1964 0.1995 0.2729 0.2672 0.2434 0.2434 0.2393 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.59677207 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402728.12211455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69664968 PAW double counting = 62063.98868589 -60442.58139193 entropy T*S EENTRO = -0.00081372 eigenvalues EBANDS = -2461.43857107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47250846 eV energy without entropy = -416.47169474 energy(sigma->0) = -416.47223722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10620 total energy-change (2. order) :-0.3873699E-01 (-0.3962608E-04) number of electron 674.0000009 magnetization 0.0735657 augmentation part 200.1918814 magnetization 0.0543316 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.323766 electrons x Angstroem Tr[quadrupol] -14403.704991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003067 eV added-field ion interaction -23.972503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10229E-01 rms(broyden)= 0.10229E-01 rms(prec ) = 0.13204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 23.4426 11.2095 2.9214 2.3399 2.3399 1.7524 1.7524 2.1700 1.5758 1.5758 1.0794 1.0794 0.9889 0.9889 0.8789 0.6705 0.6705 0.6238 0.6238 0.6745 0.5797 0.5797 0.4162 0.3747 0.3713 0.3435 0.1448 0.3221 0.3116 0.2991 0.1696 0.1696 0.2780 0.2780 0.1871 0.1871 0.1873 0.1989 0.2103 0.2675 0.2464 0.2430 0.2430 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.67671161 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402727.35634370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65631255 PAW double counting = 62060.97389360 -60439.55213609 entropy T*S EENTRO = -0.00080617 eigenvalues EBANDS = -2453.29715240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51124545 eV energy without entropy = -416.51043928 energy(sigma->0) = -416.51097672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9802 total energy-change (2. order) :-0.2091223E-01 (-0.1762661E-04) number of electron 674.0000009 magnetization 0.1034940 augmentation part 200.1937326 magnetization 0.0896628 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.330107 electrons x Angstroem Tr[quadrupol] -14403.501503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003188 eV added-field ion interaction -28.381647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87858E-02 rms(broyden)= 0.87857E-02 rms(prec ) = 0.12066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 18.9184 7.5262 1.6903 1.6903 2.4329 2.2650 2.2650 1.6010 1.6010 1.5871 0.7697 0.7697 0.7641 0.7641 0.6656 0.5722 0.5722 0.5976 0.5976 0.4875 0.4410 0.1375 0.3746 0.3689 0.3440 0.1650 0.1720 0.1861 0.2050 0.2050 0.1992 0.2099 0.3132 0.3040 0.2887 0.2769 0.2675 0.2419 0.2433 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.26744643 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402727.40311625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63565295 PAW double counting = 62059.20915808 -60437.78407304 entropy T*S EENTRO = -0.00074492 eigenvalues EBANDS = -2448.84475609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53215768 eV energy without entropy = -416.53141276 energy(sigma->0) = -416.53190937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9927 total energy-change (2. order) : 0.5086799E-02 (-0.7585653E-05) number of electron 674.0000009 magnetization 0.0424574 augmentation part 200.1942215 magnetization 0.0217078 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.332348 electrons x Angstroem Tr[quadrupol] -14403.418035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003231 eV added-field ion interaction -31.549082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63064E-02 rms(broyden)= 0.63061E-02 rms(prec ) = 0.68805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 18.9348 9.0203 1.5954 1.5954 2.4948 2.4948 1.8752 1.8752 1.8514 1.6122 0.7862 0.7862 0.8447 0.7585 0.6463 0.6463 0.6142 0.6142 0.6371 0.5313 0.4439 0.1116 0.3814 0.3673 0.3486 0.1656 0.1704 0.1757 0.1855 0.1982 0.2059 0.2059 0.3298 0.3141 0.3029 0.2872 0.2767 0.2670 0.2418 0.2438 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.09996843 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402728.95227530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64520852 PAW double counting = 62059.23424697 -60437.81054168 entropy T*S EENTRO = -0.00071179 eigenvalues EBANDS = -2444.13124118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52707088 eV energy without entropy = -416.52635909 energy(sigma->0) = -416.52683362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9374 total energy-change (2. order) :-0.1110455E-01 (-0.8817325E-05) number of electron 674.0000009 magnetization 0.0224659 augmentation part 200.1934542 magnetization 0.0120453 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.340045 electrons x Angstroem Tr[quadrupol] -14403.400178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003383 eV added-field ion interaction -33.294333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43730E-02 rms(broyden)= 0.43728E-02 rms(prec ) = 0.50076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 18.9966 9.6351 1.5957 1.5957 2.5285 2.5285 1.8893 1.8893 1.9336 1.5973 0.8907 0.7667 0.7667 0.7579 0.7579 0.6457 0.6457 0.6722 0.6001 0.6001 0.4513 0.4513 0.1098 0.3811 0.3597 0.3538 0.1659 0.1704 0.1758 0.1858 0.2048 0.2048 0.1983 0.3208 0.3114 0.3027 0.2857 0.2669 0.2773 0.2420 0.2432 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.35456539 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402730.22384882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63599903 PAW double counting = 62058.74365564 -60437.32175561 entropy T*S EENTRO = -0.00072947 eigenvalues EBANDS = -2441.11433673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53817543 eV energy without entropy = -416.53744595 energy(sigma->0) = -416.53793227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8577 total energy-change (2. order) :-0.2738889E-02 (-0.5134173E-05) number of electron 674.0000009 magnetization 0.0041894 augmentation part 200.1931007 magnetization -0.0003651 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.346611 electrons x Angstroem Tr[quadrupol] -14403.926880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003515 eV added-field ion interaction -24.629837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30573E-02 rms(broyden)= 0.30570E-02 rms(prec ) = 0.36519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 18.9953 9.9296 2.6802 2.3544 2.3544 1.5912 1.5912 1.8677 1.8677 1.5604 1.1550 0.7634 0.7634 0.8324 0.8324 0.6253 0.6253 0.6424 0.5953 0.5953 0.5441 0.4715 0.1090 0.3792 0.3698 0.3698 0.3422 0.1658 0.1710 0.1786 0.1845 0.2046 0.2046 0.1982 0.3165 0.3067 0.2971 0.2811 0.2731 0.2671 0.2415 0.2437 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.01892991 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402731.71057308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63600740 PAW double counting = 62058.73487143 -60437.31760327 entropy T*S EENTRO = -0.00069734 eigenvalues EBANDS = -2448.29012452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54091431 eV energy without entropy = -416.54021698 energy(sigma->0) = -416.54068187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8378 total energy-change (2. order) :-0.1849605E-02 (-0.5081158E-05) number of electron 674.0000009 magnetization -0.0106508 augmentation part 200.1927471 magnetization -0.0091370 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.354919 electrons x Angstroem Tr[quadrupol] -14404.210621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003685 eV added-field ion interaction -20.984445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31147E-02 rms(broyden)= 0.31144E-02 rms(prec ) = 0.39668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 18.9843 10.2387 3.2926 2.4478 2.4478 1.6126 1.6126 1.9455 1.9455 1.5118 1.3970 0.7743 0.7743 0.8931 0.7493 0.7493 0.6409 0.6409 0.6521 0.5873 0.5873 0.4550 0.3948 0.3948 0.1113 0.3595 0.3483 0.3280 0.1662 0.1711 0.1818 0.1818 0.2068 0.1989 0.1989 0.3151 0.3029 0.2858 0.2416 0.2437 0.2471 0.2678 0.2678 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.66415140 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402733.36782529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63650454 PAW double counting = 62058.64048828 -60437.22715455 entropy T*S EENTRO = -0.00068864 eigenvalues EBANDS = -2450.27651482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54276392 eV energy without entropy = -416.54207528 energy(sigma->0) = -416.54253437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7933 total energy-change (2. order) :-0.1546770E-02 (-0.3761125E-05) number of electron 674.0000009 magnetization -0.0164284 augmentation part 200.1925787 magnetization -0.0116525 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.360144 electrons x Angstroem Tr[quadrupol] -14404.256110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003794 eV added-field ion interaction -21.293355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24420E-02 rms(broyden)= 0.24418E-02 rms(prec ) = 0.29948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 14.2963 9.1635 2.9688 2.5124 2.5124 1.5259 1.5259 1.9132 1.5105 1.5105 0.9533 0.7586 0.7586 0.6589 0.6589 0.6610 0.6610 0.5981 0.5613 0.4237 0.4237 0.1143 0.3756 0.3756 0.3491 0.1689 0.1689 0.1703 0.1860 0.2035 0.2147 0.3163 0.3001 0.3001 0.2768 0.2715 0.2629 0.2406 0.2406 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.35513200 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402734.41667306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63591258 PAW double counting = 62058.42451552 -60437.01253614 entropy T*S EENTRO = -0.00068461 eigenvalues EBANDS = -2448.91825214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54431069 eV energy without entropy = -416.54362608 energy(sigma->0) = -416.54408249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6987 total energy-change (2. order) :-0.6667986E-03 (-0.1558372E-05) number of electron 674.0000009 magnetization -0.0147725 augmentation part 200.1921493 magnetization -0.0092715 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.362424 electrons x Angstroem Tr[quadrupol] -14404.222527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003843 eV added-field ion interaction -22.509452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18063E-02 rms(broyden)= 0.18060E-02 rms(prec ) = 0.21158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 14.4065 9.2187 3.7269 2.5121 2.5121 1.5372 1.5372 1.9191 1.5513 1.5513 0.9890 0.7786 0.7786 0.6581 0.6581 0.7049 0.7049 0.6246 0.5477 0.4718 0.1103 0.4067 0.4067 0.3589 0.3589 0.3453 0.1674 0.1674 0.1712 0.1862 0.2046 0.3166 0.3010 0.3010 0.2181 0.2758 0.2708 0.2525 0.2407 0.2407 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.13898703 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402734.98012480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63593818 PAW double counting = 62058.40592518 -60436.99320768 entropy T*S EENTRO = -0.00069122 eigenvalues EBANDS = -2447.14007934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54497749 eV energy without entropy = -416.54428627 energy(sigma->0) = -416.54474708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6264 total energy-change (2. order) :-0.2374309E-03 (-0.7567886E-06) number of electron 674.0000009 magnetization -0.0095769 augmentation part 200.1917500 magnetization -0.0046817 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.365233 electrons x Angstroem Tr[quadrupol] -14404.143161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003902 eV added-field ion interaction -24.863365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15402E-02 rms(broyden)= 0.15399E-02 rms(prec ) = 0.17868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2836 14.3996 9.3998 3.8642 2.5150 2.5150 2.0176 1.5356 1.5356 1.5416 1.5416 1.0755 0.7689 0.7689 0.6564 0.6564 0.7320 0.7320 0.6887 0.5727 0.5727 0.1168 0.4116 0.4116 0.3797 0.3797 0.3419 0.1681 0.1681 0.1725 0.1874 0.1914 0.3178 0.3068 0.3009 0.2136 0.2157 0.2779 0.2699 0.2583 0.2397 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.78501410 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402735.76193691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63697127 PAW double counting = 62058.33812922 -60436.92477024 entropy T*S EENTRO = -0.00070284 eigenvalues EBANDS = -2444.00619467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54521492 eV energy without entropy = -416.54451208 energy(sigma->0) = -416.54498064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5445 total energy-change (2. order) :-0.1650780E-03 (-0.3678090E-06) number of electron 674.0000009 magnetization -0.0116387 augmentation part 200.1915663 magnetization -0.0082717 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.366451 electrons x Angstroem Tr[quadrupol] -14404.042096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003929 eV added-field ion interaction -27.132995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13522E-02 rms(broyden)= 0.13518E-02 rms(prec ) = 0.16500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 14.3211 9.4383 3.9254 2.5184 2.5184 1.5619 1.5619 1.9437 1.6107 1.6107 1.1411 0.9327 0.7601 0.7601 0.6579 0.6579 0.6835 0.6835 0.6089 0.6089 0.4730 0.4437 0.1332 0.3850 0.3850 0.3433 0.3433 0.1662 0.1662 0.1729 0.1890 0.1890 0.2009 0.3186 0.2149 0.3056 0.2996 0.2768 0.2710 0.2563 0.2391 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.51535766 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402736.04769493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63706090 PAW double counting = 62058.35820074 -60436.94440526 entropy T*S EENTRO = -0.00071001 eigenvalues EBANDS = -2441.45146426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54538000 eV energy without entropy = -416.54466999 energy(sigma->0) = -416.54514333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5090 total energy-change (2. order) :-0.1469985E-03 (-0.3050758E-06) number of electron 674.0000009 magnetization -0.0110454 augmentation part 200.1915008 magnetization -0.0076400 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.367816 electrons x Angstroem Tr[quadrupol] -14404.333473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003958 eV added-field ion interaction -21.746962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11595E-02 rms(broyden)= 0.11591E-02 rms(prec ) = 0.13755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 14.3403 9.4803 4.1470 2.5441 2.5441 2.1551 1.5526 1.5526 1.6494 1.6494 1.1765 1.1765 0.7684 0.7684 0.6588 0.6588 0.7354 0.7354 0.6297 0.6104 0.6104 0.4705 0.1164 0.3976 0.3976 0.3734 0.3387 0.3387 0.1666 0.1666 0.1730 0.1859 0.1859 0.2070 0.2162 0.3156 0.3057 0.3015 0.2762 0.2708 0.2555 0.2392 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.90136178 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402736.39157104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63699484 PAW double counting = 62058.29495086 -60436.88095864 entropy T*S EENTRO = -0.00070938 eigenvalues EBANDS = -2446.49387058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54552700 eV energy without entropy = -416.54481761 energy(sigma->0) = -416.54529054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5694 total energy-change (2. order) :-0.2970392E-04 (-0.3660787E-06) number of electron 674.0000009 magnetization -0.0040748 augmentation part 200.1915000 magnetization -0.0013573 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.369475 electrons x Angstroem Tr[quadrupol] -14404.465312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003994 eV added-field ion interaction -19.640301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10024E-02 rms(broyden)= 0.10020E-02 rms(prec ) = 0.11637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1823 11.5438 8.0206 3.5058 2.3460 1.4952 1.4952 2.1154 1.5905 1.5905 1.4404 0.7930 0.7930 0.8614 0.7869 0.7869 0.6826 0.6309 0.6309 0.6057 0.0796 0.4394 0.3800 0.3800 0.3817 0.1630 0.1630 0.1849 0.1849 0.2068 0.2068 0.3295 0.3110 0.3110 0.2959 0.2959 0.2743 0.2560 0.2423 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.00798722 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402736.86069835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63682966 PAW double counting = 62058.14694259 -60436.73235125 entropy T*S EENTRO = -0.00071135 eigenvalues EBANDS = -2448.13183038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54555670 eV energy without entropy = -416.54484535 energy(sigma->0) = -416.54531958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4801 total energy-change (2. order) :-0.4607442E-05 (-0.2342304E-06) number of electron 674.0000009 magnetization -0.0040748 augmentation part 200.1915000 magnetization -0.0013573 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.371077 electrons x Angstroem Tr[quadrupol] -14404.486374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004028 eV added-field ion interaction -19.725430 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.92282266 Ewald energy TEWEN = 352756.43764184 -Hartree energ DENC = -402737.36314780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63728680 PAW double counting = 62058.11731909 -60436.70262467 entropy T*S EENTRO = -0.00071352 eigenvalues EBANDS = -2447.54477902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54556131 eV energy without entropy = -416.54484778 energy(sigma->0) = -416.54532347 -------------------------------------------------------------------------------------------------------- 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 -73.7107 2 -73.6996 3 -73.7060 4 -73.7059 5 -73.7153 6 -73.7121 7 -73.7113 8 -73.7161 9 -73.7099 10 -73.7002 11 -73.7072 12 -73.6940 13 -73.7070 14 -73.6951 15 -73.7168 16 -73.7099 17 -74.2189 18 -74.2347 19 -74.2239 20 -74.2224 21 -74.2132 22 -74.2322 23 -74.2248 24 -74.2451 25 -74.2295 26 -74.2213 27 -74.2203 28 -74.2173 29 -74.2292 30 -74.2228 31 -74.2206 32 -74.2380 33 -74.2677 34 -74.2183 35 -74.2513 36 -74.2278 37 -74.2089 38 -74.2101 39 -74.2190 40 -74.2140 41 -74.2340 42 -74.2253 43 -74.2287 44 -74.2305 45 -74.2156 46 -74.2266 47 -74.2367 48 -74.2125 49 -73.8165 50 -73.6702 51 -73.7332 52 -73.6954 53 -73.7354 54 -73.6980 55 -73.7275 56 -73.7138 57 -73.6983 58 -73.7152 59 -73.7048 60 -73.7223 61 -73.7316 62 -73.7411 63 -73.7089 64 -73.7118 65 -39.5233 66 -39.9096 67 -39.6648 68 -39.9139 69 -76.5793 70 -76.0112 71 -77.3882 72 -77.1899 73 -95.2007 E-fermi : -0.0571 XC(G=0): -5.1514 alpha+bet : -5.4131 Fermi energy: -0.0570973490 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1847 1.00000 2 -21.9389 1.00000 3 -20.7799 1.00000 4 -20.5747 1.00000 5 -10.8486 1.00000 6 -9.6603 1.00000 7 -9.1956 1.00000 8 -8.6202 1.00000 9 -8.2962 1.00000 10 -7.8247 1.00000 11 -7.8228 1.00000 12 -7.8210 1.00000 13 -7.8160 1.00000 14 -7.8133 1.00000 15 -7.8114 1.00000 16 -7.4195 1.00000 17 -7.3436 1.00000 18 -7.1842 1.00000 19 -7.1824 1.00000 20 -7.1340 1.00000 21 -6.8901 1.00000 22 -6.8885 1.00000 23 -6.8872 1.00000 24 -6.7474 1.00000 25 -6.7465 1.00000 26 -6.7449 1.00000 27 -6.7383 1.00000 28 -6.7352 1.00000 29 -6.7283 1.00000 30 -6.7252 1.00000 31 -6.7235 1.00000 32 -6.7213 1.00000 33 -6.2876 1.00000 34 -6.2847 1.00000 35 -6.2827 1.00000 36 -6.0089 1.00000 37 -5.9926 1.00000 38 -5.9880 1.00000 39 -5.9864 1.00000 40 -5.9817 1.00000 41 -5.9787 1.00000 42 -5.9759 1.00000 43 -5.9720 1.00000 44 -5.9709 1.00000 45 -5.9697 1.00000 46 -5.9680 1.00000 47 -5.9666 1.00000 48 -5.9655 1.00000 49 -5.9601 1.00000 50 -5.9593 1.00000 51 -5.8948 1.00000 52 -5.8785 1.00000 53 -5.8752 1.00000 54 -5.8290 1.00000 55 -5.8183 1.00000 56 -5.8157 1.00000 57 -5.8131 1.00000 58 -5.8126 1.00000 59 -5.8087 1.00000 60 -5.7031 1.00000 61 -5.6260 1.00000 62 -5.6223 1.00000 63 -5.6203 1.00000 64 -5.6171 1.00000 65 -5.6138 1.00000 66 -5.5776 1.00000 67 -5.5018 1.00000 68 -5.4955 1.00000 69 -5.4917 1.00000 70 -5.4892 1.00000 71 -5.4868 1.00000 72 -5.4838 1.00000 73 -5.1502 1.00000 74 -5.1478 1.00000 75 -5.1449 1.00000 76 -5.1443 1.00000 77 -5.1434 1.00000 78 -5.1411 1.00000 79 -5.0655 1.00000 80 -5.0534 1.00000 81 -5.0478 1.00000 82 -5.0052 1.00000 83 -4.9946 1.00000 84 -4.9851 1.00000 85 -4.9815 1.00000 86 -4.9789 1.00000 87 -4.9739 1.00000 88 -4.9480 1.00000 89 -4.9450 1.00000 90 -4.9418 1.00000 91 -4.9387 1.00000 92 -4.9362 1.00000 93 -4.9337 1.00000 94 -4.6618 1.00000 95 -4.6305 1.00000 96 -4.5796 1.00000 97 -4.5450 1.00000 98 -4.5335 1.00000 99 -4.5262 1.00000 100 -4.5249 1.00000 101 -4.5118 1.00000 102 -4.4938 1.00000 103 -4.4838 1.00000 104 -4.4799 1.00000 105 -4.4789 1.00000 106 -4.4739 1.00000 107 -4.4705 1.00000 108 -4.4672 1.00000 109 -4.4651 1.00000 110 -4.4626 1.00000 111 -4.4620 1.00000 112 -4.4555 1.00000 113 -4.4364 1.00000 114 -4.3599 1.00000 115 -4.3421 1.00000 116 -4.3379 1.00000 117 -4.3344 1.00000 118 -4.3332 1.00000 119 -4.3246 1.00000 120 -4.2424 1.00000 121 -4.0941 1.00000 122 -4.0619 1.00000 123 -4.0550 1.00000 124 -4.0490 1.00000 125 -4.0444 1.00000 126 -4.0337 1.00000 127 -4.0308 1.00000 128 -4.0269 1.00000 129 -4.0191 1.00000 130 -3.9631 1.00000 131 -3.9588 1.00000 132 -3.9533 1.00000 133 -3.9254 1.00000 134 -3.9153 1.00000 135 -3.8988 1.00000 136 -3.8928 1.00000 137 -3.8904 1.00000 138 -3.8765 1.00000 139 -3.8720 1.00000 140 -3.8436 1.00000 141 -3.7520 1.00000 142 -3.7467 1.00000 143 -3.7450 1.00000 144 -3.7418 1.00000 145 -3.7332 1.00000 146 -3.7239 1.00000 147 -3.7223 1.00000 148 -3.7170 1.00000 149 -3.6974 1.00000 150 -3.6122 1.00000 151 -3.6108 1.00000 152 -3.5188 1.00000 153 -3.5144 1.00000 154 -3.5116 1.00000 155 -3.5094 1.00000 156 -3.4982 1.00000 157 -3.4894 1.00000 158 -3.4268 1.00000 159 -3.4195 1.00000 160 -3.4153 1.00000 161 -3.3932 1.00000 162 -3.2609 1.00000 163 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GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.520E+01 0.808E-03 0.198E-02 0.725E-02 ----------------------------------------------------------------------------------------------- -.479E+02 -.420E+00 -.609E+01 0.512E-12 0.313E-12 -.168E-10 0.479E+02 0.443E+00 0.592E+01 0.530E-02 -.222E-01 0.164E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00417 6.36741 0.01854 0.003896 -0.002148 -0.010190 9.62017 8.76711 0.01277 0.003785 -0.004208 0.000058 8.23489 6.36766 0.01671 -0.004009 -0.005150 -0.032086 6.84634 8.76852 0.01986 -0.002165 -0.003902 -0.018667 12.38977 3.96528 0.02074 0.006217 -0.005267 -0.015382 11.00675 1.56320 0.02838 -0.002371 -0.002845 -0.009392 9.62055 3.96491 0.02011 -0.000912 -0.005264 -0.023644 2.69268 1.56663 0.02397 0.000670 0.005107 0.000969 15.16083 8.76708 0.02317 0.003691 -0.001978 -0.010229 13.77312 6.36763 0.01444 0.001858 -0.000703 -0.008746 12.38936 8.76565 0.01912 0.002047 -0.005072 0.001365 5.45962 6.36753 0.01117 0.000408 -0.004713 -0.017793 8.23264 1.56141 0.02434 0.001125 -0.000346 -0.007857 6.84850 3.96335 0.01592 -0.003019 -0.002014 -0.014816 5.46152 1.56407 0.02830 0.001300 -0.001122 0.000520 4.07500 3.96362 0.02087 0.001786 -0.001663 -0.016245 12.39068 7.16287 2.31695 0.002700 -0.002251 0.003712 11.00913 4.76017 2.31385 0.001331 0.001659 -0.020779 9.62272 7.16587 2.31110 -0.001715 0.004750 -0.011791 13.77737 4.76212 2.30986 0.014396 0.003078 0.008453 11.00741 9.56204 2.32101 -0.001623 0.001211 0.006157 4.08613 2.36642 2.33182 0.008383 0.014331 0.001334 8.23930 9.57033 2.31060 -0.000778 0.000996 0.000255 12.40111 2.36222 2.32295 0.003437 0.010492 0.000026 8.23674 4.76007 2.30453 -0.000170 0.011697 -0.026319 6.84661 7.16453 2.30137 0.007110 0.006378 -0.007112 5.46346 4.75997 2.30411 -0.002602 0.010330 0.007815 15.16104 7.16182 2.30831 0.005537 0.000121 -0.000895 9.62213 2.35815 2.31636 0.002172 0.005124 -0.009978 13.77501 9.56291 2.32331 0.007873 0.002342 -0.007781 6.84852 2.36216 2.32223 -0.001553 0.001999 -0.009784 16.55016 9.56332 2.32461 0.003956 -0.000557 -0.007776 5.47065 3.16300 4.59028 -0.010853 0.004416 -0.044106 4.07242 5.55847 4.55218 0.020590 0.008443 0.000399 2.69554 3.15877 4.58577 0.032100 0.015834 0.012750 12.38976 5.55441 4.57137 0.002022 0.010225 -0.019808 6.84639 0.75854 4.58727 0.006858 0.011504 -0.018516 11.00588 7.96126 4.58112 0.006456 0.015394 -0.026552 4.07875 0.76438 4.58564 0.003138 0.004922 -0.013702 13.77858 7.96721 4.57310 0.003380 -0.004310 -0.011051 9.63028 5.55879 4.55754 0.003724 0.007958 -0.045164 8.24582 3.15282 4.55995 -0.023707 0.028745 -0.007833 6.85534 5.56654 4.53886 0.007587 -0.016302 0.002688 11.01871 3.14525 4.56982 -0.006358 0.025371 -0.030646 8.23373 7.98436 4.55097 0.006737 0.001110 -0.028173 1.30888 0.76440 4.58651 0.006539 0.000195 -0.025671 5.46339 7.96981 4.56683 0.000797 -0.000892 -0.029841 9.62367 0.75864 4.58601 -0.001422 0.008476 -0.028312 6.84510 3.95309 6.82330 0.042676 0.078067 0.117992 5.45631 1.54651 6.89222 0.018225 0.023073 -0.001103 4.05104 3.96495 6.86824 0.065318 0.043554 0.053412 8.23628 1.55032 6.87730 0.011867 0.043703 0.014049 5.46486 6.37998 6.81138 0.031062 0.010196 -0.035895 15.16020 8.76284 6.88729 0.014503 0.003719 -0.015036 13.76354 6.37014 6.84531 0.012799 0.009660 0.017146 12.39081 8.76055 6.88803 0.003856 0.012985 -0.011285 2.68686 1.55515 6.89344 0.010055 0.006789 -0.012657 12.38852 3.95715 6.88207 0.006973 0.015286 -0.023381 11.00710 1.55381 6.89251 0.001680 0.014495 -0.026441 9.65150 3.95574 6.83422 -0.054617 0.012167 -0.004825 9.62444 8.76978 6.88287 -0.002782 -0.001441 -0.028626 8.26327 6.39941 6.80093 -0.030882 -0.039914 0.017014 6.85246 8.76952 6.88064 0.002712 -0.008890 -0.032859 11.01139 6.36358 6.88130 0.000442 0.007457 -0.041164 8.25472 3.79122 9.29939 -1.434270 2.585356 -0.594709 8.07830 5.37921 8.82103 0.181651 -0.178925 -0.040670 5.55846 4.79551 9.46919 0.578816 0.101814 0.036851 4.65987 6.06738 9.42165 0.087181 0.364076 0.040901 7.59217 4.62196 9.24156 0.639783 -2.207355 -0.931325 4.64378 5.10083 9.37063 -0.729441 -0.534160 0.012296 8.74572 3.74486 11.09610 1.883619 0.195334 -0.224002 6.54519 5.00331 11.63375 0.392836 0.778951 -0.232179 7.49590 3.92883 11.74878 -1.854412 -1.487497 2.516636 ----------------------------------------------------------------------------------- total drift: -0.000538 0.001321 -0.004137 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.2503870862 eV energy without entropy= -454.2496735624 energy(sigma->0) = -454.25014924 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.203 7.792 14 0.375 0.213 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.198 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.838 26 0.366 0.274 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.366 0.274 7.197 7.837 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.273 7.196 7.834 33 0.366 0.276 7.190 7.832 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.193 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.836 41 0.367 0.274 7.198 7.840 42 0.367 0.275 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.275 7.199 7.840 45 0.366 0.274 7.202 7.842 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.362 0.220 7.207 7.789 50 0.374 0.212 7.208 7.795 51 0.363 0.212 7.207 7.781 52 0.375 0.214 7.206 7.796 53 0.372 0.217 7.216 7.805 54 0.375 0.215 7.204 7.794 55 0.377 0.216 7.207 7.800 56 0.376 0.216 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.793 60 0.377 0.218 7.214 7.809 61 0.377 0.217 7.200 7.794 62 0.384 0.224 7.219 7.827 63 0.375 0.215 7.203 7.793 64 0.376 0.216 7.203 7.794 65 1.055 0.532 0.290 1.877 66 1.155 0.656 0.343 2.154 67 1.180 0.665 0.360 2.205 68 1.188 0.644 0.358 2.190 69 0.149 0.635 0.000 0.784 70 0.147 0.641 0.000 0.788 71 0.155 0.628 0.000 0.784 72 0.156 0.622 0.000 0.779 73 0.521 0.698 0.125 1.344 -------------------------------------------------- tot 29.40 21.35 462.34 513.09 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.000 -0.000 2 0.000 0.000 -0.000 -0.000 3 0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 -0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 -0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 -0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 -0.000 0.000 -0.000 68 0.000 0.000 0.000 0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 0.000 0.000 71 0.000 -0.000 -0.000 -0.000 72 0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6185.552 User time (sec): 4754.050 System time (sec): 1431.502 Elapsed time (sec): 6190.240 Maximum memory used (kb): 221160. Average memory used (kb): N/A Minor page faults: 342064 Major page faults: 8 Voluntary context switches: 3765