vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:38:49 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 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 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 5 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 41 2.77 23 2.77 26 2.77 25 2.77 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 27 2.77 17 2.77 24 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 38 2.77 30 2.77 37 2.77 17 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.76 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.76 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.78 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 27 2.77 26 2.77 42 2.77 31 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 47 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.77 27 2.78 35 2.78 51 2.78 42 2.78 49 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78 40 2.78 51 2.80 55 2.80 53 2.81 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78 62 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.80 49 2.80 53 2.80 44 0.829 0.328 0.158- 42 2.76 29 2.76 46 2.76 35 2.77 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 43 2.78 41 2.79 62 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 60 2.77 50 2.77 66 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80 43 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 60 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 64 2.77 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.236- 66 2.28 64 2.76 61 2.76 63 2.77 60 2.78 41 2.78 53 2.79 45 2.79 49 2.79 43 2.80 63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.578 0.361 0.332- 71 0.98 66 1.99 73 2.02 66 0.463 0.551 0.305- 69 1.00 65 1.99 62 2.28 49 2.77 67 0.244 0.509 0.331- 70 0.98 68 1.54 68 0.103 0.645 0.330- 70 0.97 67 1.54 69 0.413 0.564 0.335- 66 1.00 70 0.152 0.554 0.316- 68 0.97 67 0.98 71 0.604 0.339 0.364- 65 0.98 72 0.340 0.464 0.394- 73 0.460 0.481 0.384- 65 2.02 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660773780 0.663005700 0.000699180 0.411007240 0.913058270 0.000580770 0.410941320 0.663098550 0.000716540 0.160763070 0.913083610 0.000966800 0.910739240 0.412899030 0.000725720 0.911085410 0.162718130 0.001072040 0.661001030 0.412905840 0.000808170 0.160923640 0.163007200 0.000675030 0.910836790 0.913024440 0.001139500 0.910550560 0.663183770 0.000598370 0.660727670 0.912998710 0.000822280 0.160810890 0.663063640 0.000603180 0.660974400 0.162752880 0.000935840 0.411099490 0.412832050 0.000738200 0.411028380 0.162804740 0.000866180 0.160918470 0.412858150 0.000542210 0.744362870 0.745784820 0.079774890 0.744645490 0.495443060 0.079794360 0.494362860 0.746139370 0.079687490 0.994410970 0.495736100 0.079412620 0.494523950 0.995710450 0.079988460 0.244647970 0.245794700 0.079730070 0.244548770 0.996201070 0.079679630 0.994981870 0.245387120 0.079909320 0.494520730 0.495774450 0.079650210 0.244281990 0.745801020 0.079734710 0.244467200 0.495622090 0.079445240 0.994614040 0.745534660 0.079819960 0.744961560 0.245230910 0.079932510 0.744412790 0.995667520 0.080103970 0.494567500 0.245606200 0.079909290 0.994960180 0.994946890 0.080437600 0.328377960 0.328166030 0.157323130 0.077871610 0.578174580 0.156779610 0.077765800 0.328162850 0.157310650 0.827876950 0.577986460 0.157225890 0.578125290 0.078664720 0.157851270 0.577968570 0.828559030 0.157661020 0.327813140 0.078840680 0.157667500 0.827713320 0.829060960 0.157564890 0.578476840 0.578258010 0.157246810 0.579135530 0.328104080 0.157373600 0.328050650 0.578472950 0.157009820 0.828503540 0.327656070 0.157682060 0.327440290 0.829720670 0.157177300 0.077930880 0.078353600 0.157859420 0.078552400 0.827529320 0.158233810 0.828400590 0.078160070 0.158031310 0.413000810 0.409784160 0.235715130 0.411705800 0.160679860 0.236922260 0.160604820 0.409468360 0.235259040 0.661751140 0.161025320 0.237147520 0.161602330 0.660244530 0.236273640 0.910894170 0.911519000 0.237261620 0.909333370 0.661982620 0.235476920 0.661045800 0.911654620 0.237010010 0.161224870 0.160628960 0.236924110 0.910712100 0.411105540 0.236684140 0.911290030 0.161128520 0.237234250 0.661898470 0.411103260 0.236956930 0.411325100 0.911643680 0.236785870 0.412225740 0.662065830 0.235676110 0.161659840 0.911671670 0.236998150 0.661331840 0.661576270 0.236710040 0.578266630 0.361166240 0.331564720 0.463324760 0.550780650 0.305118830 0.243566670 0.508744370 0.330982790 0.103341880 0.645442470 0.330257460 0.412860230 0.563706070 0.335008050 0.151554460 0.553504420 0.316333240 0.604300980 0.338913410 0.364003880 0.339556180 0.463912320 0.393670490 0.460330650 0.481322010 0.384307810 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66077378 0.66300570 0.00069918 0.41100724 0.91305827 0.00058077 0.41094132 0.66309855 0.00071654 0.16076307 0.91308361 0.00096680 0.91073924 0.41289903 0.00072572 0.91108541 0.16271813 0.00107204 0.66100103 0.41290584 0.00080817 0.16092364 0.16300720 0.00067503 0.91083679 0.91302444 0.00113950 0.91055056 0.66318377 0.00059837 0.66072767 0.91299871 0.00082228 0.16081089 0.66306364 0.00060318 0.66097440 0.16275288 0.00093584 0.41109949 0.41283205 0.00073820 0.41102838 0.16280474 0.00086618 0.16091847 0.41285815 0.00054221 0.74436287 0.74578482 0.07977489 0.74464549 0.49544306 0.07979436 0.49436286 0.74613937 0.07968749 0.99441097 0.49573610 0.07941262 0.49452395 0.99571045 0.07998846 0.24464797 0.24579470 0.07973007 0.24454877 0.99620107 0.07967963 0.99498187 0.24538712 0.07990932 0.49452073 0.49577445 0.07965021 0.24428199 0.74580102 0.07973471 0.24446720 0.49562209 0.07944524 0.99461404 0.74553466 0.07981996 0.74496156 0.24523091 0.07993251 0.74441279 0.99566752 0.08010397 0.49456750 0.24560620 0.07990929 0.99496018 0.99494689 0.08043760 0.32837796 0.32816603 0.15732313 0.07787161 0.57817458 0.15677961 0.07776580 0.32816285 0.15731065 0.82787695 0.57798646 0.15722589 0.57812529 0.07866472 0.15785127 0.57796857 0.82855903 0.15766102 0.32781314 0.07884068 0.15766750 0.82771332 0.82906096 0.15756489 0.57847684 0.57825801 0.15724681 0.57913553 0.32810408 0.15737360 0.32805065 0.57847295 0.15700982 0.82850354 0.32765607 0.15768206 0.32744029 0.82972067 0.15717730 0.07793088 0.07835360 0.15785942 0.07855240 0.82752932 0.15823381 0.82840059 0.07816007 0.15803131 0.41300081 0.40978416 0.23571513 0.41170580 0.16067986 0.23692226 0.16060482 0.40946836 0.23525904 0.66175114 0.16102532 0.23714752 0.16160233 0.66024453 0.23627364 0.91089417 0.91151900 0.23726162 0.90933337 0.66198262 0.23547692 0.66104580 0.91165462 0.23701001 0.16122487 0.16062896 0.23692411 0.91071210 0.41110554 0.23668414 0.91129003 0.16112852 0.23723425 0.66189847 0.41110326 0.23695693 0.41132510 0.91164368 0.23678587 0.41222574 0.66206583 0.23567611 0.16165984 0.91167167 0.23699815 0.66133184 0.66157627 0.23671004 0.57826663 0.36116624 0.33156472 0.46332476 0.55078065 0.30511883 0.24356667 0.50874437 0.33098279 0.10334188 0.64544247 0.33025746 0.41286023 0.56370607 0.33500805 0.15155446 0.55350442 0.31633324 0.60430098 0.33891341 0.36400388 0.33955618 0.46391232 0.39367049 0.46033065 0.48132201 0.38430781 position of ions in cartesian coordinates (Angst): 11.00127033 6.36587326 0.02031287 9.61828765 8.76676208 0.01687277 8.23191784 6.36676477 0.02081722 6.84399632 8.76700538 0.02808787 12.38615852 3.96446500 0.02108392 11.00313141 1.56234402 0.03114535 9.61737401 3.96453039 0.02347929 2.68776622 1.56511954 0.01961125 15.15965976 8.76643726 0.03310522 13.77150734 6.36758301 0.01738409 12.38658262 8.76619021 0.02388922 5.45855355 6.36642958 0.01752383 8.23036859 1.56267768 0.02718841 6.84633187 3.96382189 0.02144649 5.45952984 1.56317561 0.02516462 4.07274490 3.96407249 0.01575251 12.38689595 7.16067998 2.31765300 11.00227254 4.75701450 2.31821865 9.61713656 7.16408421 2.31511382 13.77302160 4.75982813 2.30712818 11.00240711 9.56034998 2.32385772 4.07493768 2.36000672 2.31635087 8.23367730 9.56506069 2.31488547 12.39155431 2.35609333 2.32155852 8.23100168 4.76019635 2.31403075 6.84263963 7.16083553 2.31648567 5.45783890 4.75873346 2.30807587 15.16001860 7.15827806 2.31896239 9.61873849 2.35459347 2.32223224 13.77266141 9.55993779 2.32721357 6.84472528 2.35819683 2.32155764 16.54646020 9.55301863 2.33690632 5.45986487 3.15089803 4.57061645 4.06843596 5.55136419 4.55482588 2.68133558 3.15086750 4.57025387 12.38262645 5.54955795 4.56779139 6.84569046 0.75530216 4.58596019 11.00095379 7.95543956 4.58043297 4.07148040 0.75699165 4.58062123 13.77263099 7.96025886 4.57764016 9.61905799 5.55216524 4.56839917 8.23964526 3.15030322 4.57208272 6.84379967 5.55422900 4.56151404 11.00187964 3.14600163 4.58104423 8.22981159 7.96659309 4.56637973 1.29836097 0.75231493 4.58619696 5.45826910 7.94555276 4.59707390 9.61766989 0.75045675 4.59119078 6.85051579 3.93455747 6.84809316 5.45526116 1.54277350 6.88316319 4.05047636 3.93152530 6.83484264 8.22940358 1.54609045 6.88970754 5.45170057 6.33936179 6.86431922 15.15195060 8.75198272 6.89302242 13.75135397 6.35605012 6.84117258 12.38265880 8.75328488 6.88571254 2.67792227 1.54228478 6.88321694 12.37591551 3.94724474 6.87624523 10.99658809 1.54708133 6.89222726 9.61733133 3.94722285 6.88417044 9.61397002 8.75317984 6.87920074 8.24043324 6.35684907 6.84695953 6.84611171 8.75344859 6.88536798 10.99953352 6.35214854 6.87699769 8.41329025 3.46775075 9.63275497 8.19005918 5.28834038 8.86443807 5.52059750 4.88472751 9.61584850 4.72371839 6.19723927 9.59477591 7.70221545 5.41244427 9.73279201 4.74859249 5.31449275 9.19024373 8.57857303 3.25408939 10.57519082 6.33629930 4.45427096 11.43707741 7.77182336 4.62143073 11.16506897 -------------------------------------------------------------------------------------------------------- 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 4613 (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 : 9000 total energy-change (2. order) : 0.4225856E+04 (-0.2538986E+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 -0.000337 electrons x Angstroem Tr[quadrupol] -14339.575337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006170 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849735 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404382.21513062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90086374 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00022495 eigenvalues EBANDS = 2472.23537954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.85624945 eV energy without entropy = 4225.85647440 energy(sigma->0) = 4225.85632443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4330508E+04 (-0.3931563E+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 -0.000337 electrons x Angstroem Tr[quadrupol] -14339.575337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006170 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849735 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404382.21513062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90086374 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00153775 eigenvalues EBANDS = -1858.27102161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.65146450 eV energy without entropy = -104.64992675 energy(sigma->0) = -104.65095192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3216218E+03 (-0.3013490E+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 -0.000337 electrons x Angstroem Tr[quadrupol] -14339.575337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006170 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849735 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404382.21513062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90086374 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00603915 eigenvalues EBANDS = -2179.90040762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.27327361 eV energy without entropy = -426.27931276 energy(sigma->0) = -426.27528666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.8483506E+01 (-0.8373744E+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 -0.000337 electrons x Angstroem Tr[quadrupol] -14339.575337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006170 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849735 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404382.21513062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90086374 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00944310 eigenvalues EBANDS = -2188.38731772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.75677975 eV energy without entropy = -434.76622286 energy(sigma->0) = -434.75992745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.2944681E+00 (-0.2936734E+00) number of electron 674.0000010 magnetization 69.7805520 augmentation part 188.7051449 magnetization 54.6790034 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14339.575337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99026E+01 rms(broyden)= 0.99022E+01 rms(prec ) = 0.99709E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65849735 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404382.21513062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90086374 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00949904 eigenvalues EBANDS = -2188.68184179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05124789 eV energy without entropy = -435.06074693 energy(sigma->0) = -435.05441424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9694 total energy-change (2. order) : 0.5734059E+02 (-0.1151585E+02) number of electron 674.0000010 magnetization 66.5651060 augmentation part 198.5354535 magnetization 47.9721855 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.164520 electrons x Angstroem Tr[quadrupol] -14330.068474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000792 eV added-field ion interaction 1.404707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68009E+01 rms(broyden)= 0.68007E+01 rms(prec ) = 0.70205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0482 1.0482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.05624208 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403646.40941403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.49819341 PAW double counting = 52029.88374009 -50321.01638961 entropy T*S EENTRO = 0.00184543 eigenvalues EBANDS = -2787.14982052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.71066247 eV energy without entropy = -377.71250790 energy(sigma->0) = -377.71127762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10092 total energy-change (2. order) :-0.1508821E+03 (-0.1857114E+02) number of electron 674.0000010 magnetization 63.7903317 augmentation part 193.3987601 magnetization 51.9095468 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.393335 electrons x Angstroem Tr[quadrupol] -14350.455960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.167577 eV added-field ion interaction -41.857287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95682E+01 rms(broyden)= 0.95680E+01 rms(prec ) = 0.11168E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8494 1.3714 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.62746284 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404416.73401966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.54655683 PAW double counting = 56986.65484456 -55322.50198415 entropy T*S EENTRO = -0.01453604 eigenvalues EBANDS = -2065.59601844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.59275338 eV energy without entropy = -528.57821734 energy(sigma->0) = -528.58790803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.7012147E+02 (-0.8550221E+01) number of electron 674.0000010 magnetization 62.3596449 augmentation part 199.2351793 magnetization 48.7552439 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.421780 electrons x Angstroem Tr[quadrupol] -14344.906689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.171584 eV added-field ion interaction 71.257616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69954E+01 rms(broyden)= 0.69950E+01 rms(prec ) = 0.88189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7849 1.6393 0.4802 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.73835891 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403920.02572049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.43754576 PAW double counting = 59960.88484390 -58330.10187065 entropy T*S EENTRO = -0.01120075 eigenvalues EBANDS = -2575.81818184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.47128447 eV energy without entropy = -458.46008372 energy(sigma->0) = -458.46755088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) : 0.1737471E+02 (-0.4348014E+01) number of electron 674.0000010 magnetization 60.2318983 augmentation part 200.5258764 magnetization 49.3944817 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.960150 electrons x Angstroem Tr[quadrupol] -14332.845737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.112405 eV added-field ion interaction -51.826393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64751E+01 rms(broyden)= 0.64746E+01 rms(prec ) = 0.90302E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7935 2.0230 0.7194 0.3020 0.1295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.71352844 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403703.41063449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.52172669 PAW double counting = 60899.15700150 -59278.34225610 entropy T*S EENTRO = -0.00194481 eigenvalues EBANDS = -2643.15893742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.09657550 eV energy without entropy = -441.09463069 energy(sigma->0) = -441.09592723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) : 0.4176371E+02 (-0.4515253E+01) number of electron 674.0000010 magnetization 58.0304292 augmentation part 201.1674274 magnetization 40.2622085 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.230622 electrons x Angstroem Tr[quadrupol] -14345.880662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044305 eV added-field ion interaction 39.881109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45556E+01 rms(broyden)= 0.45553E+01 rms(prec ) = 0.54857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7516 2.2514 0.7883 0.3456 0.2647 0.1080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.48913046 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403931.23371593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.73520905 PAW double counting = 61774.38795210 -60160.78178098 entropy T*S EENTRO = 0.00220819 eigenvalues EBANDS = -2458.35680564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.33286206 eV energy without entropy = -399.33507025 energy(sigma->0) = -399.33359813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9607 total energy-change (2. order) : 0.2151742E+02 (-0.7993216E+00) number of electron 674.0000010 magnetization 57.0362555 augmentation part 200.9681891 magnetization 41.7335152 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.263217 electrons x Angstroem Tr[quadrupol] -14345.417107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002027 eV added-field ion interaction 6.959465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28141E+01 rms(broyden)= 0.28141E+01 rms(prec ) = 0.31873E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7099 1.9580 0.8115 0.8115 0.2834 0.2834 0.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.60976487 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403995.27782562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.60175382 PAW double counting = 62384.90060249 -60774.93735516 entropy T*S EENTRO = 0.01267153 eigenvalues EBANDS = -2337.14999200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.81543939 eV energy without entropy = -377.82811091 energy(sigma->0) = -377.81966323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) : 0.2759813E+01 (-0.5473749E+00) number of electron 674.0000010 magnetization 56.0197279 augmentation part 201.0788290 magnetization 40.5056110 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.213283 electrons x Angstroem Tr[quadrupol] -14343.014332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001331 eV added-field ion interaction 3.730132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21627E+01 rms(broyden)= 0.21626E+01 rms(prec ) = 0.25588E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6714 1.8941 0.8736 0.8736 0.4139 0.2667 0.2667 0.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38112837 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403948.34289819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.91375153 PAW double counting = 61743.07233317 -60124.03857180 entropy T*S EENTRO = -0.00691626 eigenvalues EBANDS = -2388.45939344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.05562593 eV energy without entropy = -375.04870968 energy(sigma->0) = -375.05332052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) :-0.8825442E-01 (-0.2416932E+00) number of electron 674.0000010 magnetization 54.6569573 augmentation part 200.8820862 magnetization 38.6265613 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.050419 electrons x Angstroem Tr[quadrupol] -14342.205501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction 0.731347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14028E+01 rms(broyden)= 0.14027E+01 rms(prec ) = 0.14955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6639 1.9821 0.9078 0.9078 0.6492 0.2763 0.2763 0.1108 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.38359988 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403941.61482987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.67425412 PAW double counting = 61701.79187760 -60081.25734640 entropy T*S EENTRO = -0.00042021 eigenvalues EBANDS = -2391.54595616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.14388036 eV energy without entropy = -375.14346014 energy(sigma->0) = -375.14374028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10217 total energy-change (2. order) :-0.2495645E+01 (-0.1137001E+00) number of electron 674.0000010 magnetization 53.0620518 augmentation part 200.8643726 magnetization 36.7811486 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.173549 electrons x Angstroem Tr[quadrupol] -14342.104363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000881 eV added-field ion interaction -2.517411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11892E+01 rms(broyden)= 0.11891E+01 rms(prec ) = 0.13206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6405 2.0171 0.9592 0.9592 0.6304 0.1108 0.3006 0.3006 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13403522 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403950.66979777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28740209 PAW double counting = 61872.04325086 -60252.72500457 entropy T*S EENTRO = -0.01337735 eigenvalues EBANDS = -2378.12097491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.63952574 eV energy without entropy = -377.62614839 energy(sigma->0) = -377.63506662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.5016787E+01 (-0.1206064E+00) number of electron 674.0000010 magnetization 50.6681715 augmentation part 200.7696799 magnetization 34.2644179 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.199570 electrons x Angstroem Tr[quadrupol] -14342.385049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001165 eV added-field ion interaction -2.894856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11653E+01 rms(broyden)= 0.11653E+01 rms(prec ) = 0.13590E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6788 2.0352 1.1012 1.1012 0.5621 0.5621 0.5620 0.2749 0.2749 0.1108 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.75630605 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403968.06039881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.31339804 PAW double counting = 61916.07991768 -60296.47999101 entropy T*S EENTRO = 0.00143366 eigenvalues EBANDS = -2362.69191855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.65631227 eV energy without entropy = -382.65774592 energy(sigma->0) = -382.65679015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) :-0.5612366E+01 (-0.2515962E+00) number of electron 674.0000010 magnetization 47.6056881 augmentation part 200.4418621 magnetization 32.1589442 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.034742 electrons x Angstroem Tr[quadrupol] -14343.102481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -0.503953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10048E+01 rms(broyden)= 0.10047E+01 rms(prec ) = 0.10628E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7371 2.0933 1.3950 1.3950 0.9821 0.5695 0.5695 0.1108 0.2778 0.2778 0.2349 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14833870 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403998.82056844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.03195517 PAW double counting = 61861.55136369 -60240.33083297 entropy T*S EENTRO = 0.00450084 eigenvalues EBANDS = -2338.27837619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.26867852 eV energy without entropy = -388.27317936 energy(sigma->0) = -388.27017880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11171 total energy-change (2. order) :-0.5345658E+01 (-0.1552442E+00) number of electron 674.0000010 magnetization 46.1290174 augmentation part 200.2229152 magnetization 31.3581510 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.105344 electrons x Angstroem Tr[quadrupol] -14343.714551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction 2.156679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84517E+00 rms(broyden)= 0.84514E+00 rms(prec ) = 0.89484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7214 2.1252 1.4328 1.4328 1.0177 0.5217 0.5217 0.5054 0.1108 0.2757 0.2757 0.2015 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80868105 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404023.70309697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.61456642 PAW double counting = 61806.35560670 -60183.77464450 entropy T*S EENTRO = -0.00217786 eigenvalues EBANDS = -2319.33821165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.61433614 eV energy without entropy = -393.61215827 energy(sigma->0) = -393.61361018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) :-0.1182795E+01 (-0.3287868E-01) number of electron 674.0000010 magnetization 43.3708497 augmentation part 200.1826586 magnetization 28.8819346 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.083925 electrons x Angstroem Tr[quadrupol] -14343.668967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction 1.968579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74235E+00 rms(broyden)= 0.74234E+00 rms(prec ) = 0.77220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7303 1.9508 1.9508 1.0796 1.0796 0.7246 0.7246 0.6004 0.1108 0.2761 0.2761 0.2924 0.2276 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.62070003 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404024.80468992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.02164507 PAW double counting = 61773.75024849 -60150.68248636 entropy T*S EENTRO = -0.00193839 eigenvalues EBANDS = -2319.12555081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.79713121 eV energy without entropy = -394.79519282 energy(sigma->0) = -394.79648508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11315 total energy-change (2. order) :-0.2873531E+01 (-0.7157441E-01) number of electron 674.0000010 magnetization 41.2422677 augmentation part 200.1779841 magnetization 27.5901717 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.042596 electrons x Angstroem Tr[quadrupol] -14343.462143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 0.744957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66550E+00 rms(broyden)= 0.66549E+00 rms(prec ) = 0.70326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7363 2.1938 2.1938 0.9495 0.9495 0.8579 0.8579 0.5539 0.4059 0.1108 0.2776 0.2776 0.2554 0.2019 0.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39723154 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404020.95389670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.27884753 PAW double counting = 61684.98694352 -60060.79069725 entropy T*S EENTRO = -0.00501593 eigenvalues EBANDS = -2324.00901579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.67066238 eV energy without entropy = -397.66564645 energy(sigma->0) = -397.66899041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11211 total energy-change (2. order) :-0.2112503E+01 (-0.4523793E-01) number of electron 674.0000010 magnetization 40.6302437 augmentation part 200.1691025 magnetization 27.7974604 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.022190 electrons x Angstroem Tr[quadrupol] -14343.486995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.917734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60819E+00 rms(broyden)= 0.60819E+00 rms(prec ) = 0.64114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7030 2.1977 2.1977 0.9585 0.9585 0.8819 0.8819 0.4969 0.4339 0.1108 0.2791 0.2791 0.2590 0.2273 0.2068 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57004706 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404019.38376764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.82438320 PAW double counting = 61627.90678317 -60002.99364548 entropy T*S EENTRO = -0.01599764 eigenvalues EBANDS = -2327.11590884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.78316550 eV energy without entropy = -399.76716786 energy(sigma->0) = -399.77783295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10391 total energy-change (2. order) :-0.4867754E+00 (-0.6049546E-02) number of electron 674.0000010 magnetization 38.3423348 augmentation part 200.1643363 magnetization 25.7942703 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.020424 electrons x Angstroem Tr[quadrupol] -14343.535167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 1.027494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58703E+00 rms(broyden)= 0.58702E+00 rms(prec ) = 0.61257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7544 2.2618 2.2618 1.1214 1.1214 0.9895 0.9895 0.5504 0.5504 0.5790 0.1108 0.2766 0.2766 0.3196 0.2447 0.2012 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67980926 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404019.48343513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.43126376 PAW double counting = 61624.65594992 -59999.72145910 entropy T*S EENTRO = -0.01963621 eigenvalues EBANDS = -2327.23737408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.26994089 eV energy without entropy = -400.25030468 energy(sigma->0) = -400.26339549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12008 total energy-change (2. order) :-0.1784936E+01 (-0.3732345E-01) number of electron 674.0000010 magnetization 33.3263696 augmentation part 200.1438769 magnetization 21.7970640 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.029705 electrons x Angstroem Tr[quadrupol] -14343.877715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.671666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55533E+00 rms(broyden)= 0.55532E+00 rms(prec ) = 0.57125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8239 3.3223 2.0368 1.4499 1.4499 0.9608 0.9608 0.6702 0.6015 0.6015 0.1108 0.3677 0.2770 0.2770 0.2689 0.2381 0.2006 0.2128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.32396709 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404022.34750599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.98727573 PAW double counting = 61633.33963241 -60008.65724056 entropy T*S EENTRO = -0.02224196 eigenvalues EBANDS = -2325.10370421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.05487680 eV energy without entropy = -402.03263484 energy(sigma->0) = -402.04746281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14030 total energy-change (2. order) :-0.3486496E+01 (-0.1381215E+00) number of electron 674.0000010 magnetization 27.6882746 augmentation part 200.0920479 magnetization 18.0276275 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.041442 electrons x Angstroem Tr[quadrupol] -14344.212691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 2.084918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49926E+00 rms(broyden)= 0.49924E+00 rms(prec ) = 0.51867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9122 4.9807 2.0956 1.5249 1.5249 0.9179 0.9179 0.7600 0.6493 0.6493 0.5001 0.1108 0.2766 0.2766 0.3285 0.2602 0.2354 0.2012 0.2098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73719447 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404021.74540172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.17983442 PAW double counting = 61613.48442831 -59989.08567554 entropy T*S EENTRO = -0.01217163 eigenvalues EBANDS = -2326.52452219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.54137320 eV energy without entropy = -405.52920157 energy(sigma->0) = -405.53731599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14400 total energy-change (2. order) :-0.3857994E+01 (-0.1491318E+00) number of electron 674.0000010 magnetization 23.4874164 augmentation part 200.0191458 magnetization 16.0461894 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.025065 electrons x Angstroem Tr[quadrupol] -14344.176604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.036648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61358E+00 rms(broyden)= 0.61356E+00 rms(prec ) = 0.66426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9778 6.6452 2.1005 1.5911 1.5911 0.9455 0.9455 0.7186 0.6672 0.6672 0.4845 0.3966 0.1108 0.2770 0.2770 0.2919 0.2468 0.2183 0.2005 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68895720 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404007.39834115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.03258678 PAW double counting = 61533.25907577 -59908.78107330 entropy T*S EENTRO = -0.02486969 eigenvalues EBANDS = -2340.60064358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.39936729 eV energy without entropy = -409.37449760 energy(sigma->0) = -409.39107739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13348 total energy-change (2. order) :-0.1852049E+01 (-0.6571837E-01) number of electron 674.0000010 magnetization 21.3472222 augmentation part 200.0110715 magnetization 15.7519386 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.006755 electrons x Angstroem Tr[quadrupol] -14344.067199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.259229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59082E+00 rms(broyden)= 0.59081E+00 rms(prec ) = 0.63758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9683 7.1783 2.0914 1.6192 1.6192 0.9749 0.9749 0.6902 0.6902 0.6545 0.4295 0.4295 0.1108 0.2775 0.2775 0.3103 0.2541 0.2247 0.2005 0.2056 0.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91155515 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403991.97247629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.33475279 PAW double counting = 61481.60041130 -59857.30763969 entropy T*S EENTRO = -0.02931881 eigenvalues EBANDS = -2355.21364146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25141632 eV energy without entropy = -411.22209751 energy(sigma->0) = -411.24164338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11311 total energy-change (2. order) :-0.8398627E+00 (-0.1353034E-01) number of electron 674.0000010 magnetization 21.9344060 augmentation part 200.0085893 magnetization 17.4506701 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.001242 electrons x Angstroem Tr[quadrupol] -14344.016856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.043969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58581E+00 rms(broyden)= 0.58581E+00 rms(prec ) = 0.62413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9392 7.0515 2.1038 1.5795 1.5795 0.9435 0.9435 0.4202 0.6585 0.6585 0.6855 0.5203 0.5203 0.1108 0.2770 0.2770 0.3164 0.2577 0.2337 0.2011 0.2095 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69629641 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403983.12599823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.46143987 PAW double counting = 61466.85312265 -59842.82888552 entropy T*S EENTRO = -0.02431472 eigenvalues EBANDS = -2363.54788012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09127898 eV energy without entropy = -412.06696426 energy(sigma->0) = -412.08317408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) :-0.9326495E-01 (-0.1303071E-02) number of electron 674.0000010 magnetization 24.2465836 augmentation part 200.0132455 magnetization 19.4006681 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.003569 electrons x Angstroem Tr[quadrupol] -14344.041887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.126306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56924E+00 rms(broyden)= 0.56924E+00 rms(prec ) = 0.60590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 6.9158 2.1064 1.4775 1.5407 1.5407 0.9345 0.9345 0.7131 0.6412 0.6412 0.5949 0.5949 0.1108 0.3628 0.2767 0.2767 0.3116 0.2554 0.2368 0.2012 0.2100 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77863259 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403985.90276793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37991127 PAW double counting = 61469.60433779 -59845.48968015 entropy T*S EENTRO = -0.02753624 eigenvalues EBANDS = -2360.95238194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.18454393 eV energy without entropy = -412.15700769 energy(sigma->0) = -412.17536519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11334 total energy-change (2. order) : 0.3287981E+00 (-0.5979891E-02) number of electron 674.0000010 magnetization 27.0400861 augmentation part 200.0144528 magnetization 20.7932005 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.012884 electrons x Angstroem Tr[quadrupol] -14344.193785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.417521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51344E+00 rms(broyden)= 0.51343E+00 rms(prec ) = 0.53991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0107 6.7348 3.2097 2.0825 1.5167 1.5167 0.9819 0.9819 0.6755 0.6755 0.6770 0.6770 0.6586 0.4740 0.1108 0.2768 0.2768 0.3415 0.2989 0.2562 0.2356 0.2012 0.2098 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06984348 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403994.79253139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79063364 PAW double counting = 61486.56370891 -59862.39783797 entropy T*S EENTRO = -0.02903931 eigenvalues EBANDS = -2352.48546386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.85574580 eV energy without entropy = -411.82670649 energy(sigma->0) = -411.84606603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11686 total energy-change (2. order) :-0.2684493E-02 (-0.6211027E-02) number of electron 674.0000010 magnetization 32.2327556 augmentation part 200.0204609 magnetization 24.4710871 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.014026 electrons x Angstroem Tr[quadrupol] -14344.306467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.454545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50255E+00 rms(broyden)= 0.50254E+00 rms(prec ) = 0.52781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0778 6.5458 5.5094 2.0396 1.5058 1.5058 1.0750 1.0750 0.7552 0.7552 0.6655 0.6655 0.5754 0.5754 0.1108 0.3591 0.2768 0.2768 0.3074 0.2565 0.2361 0.2013 0.2103 0.2055 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10686608 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404000.09376792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95308997 PAW double counting = 61514.95107896 -59891.12047299 entropy T*S EENTRO = -0.01903347 eigenvalues EBANDS = -2347.06113161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.85843030 eV energy without entropy = -411.83939683 energy(sigma->0) = -411.85208581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13513 total energy-change (2. order) : 0.3954621E+00 (-0.1533143E-01) number of electron 674.0000010 magnetization 32.5256340 augmentation part 200.0334438 magnetization 22.9018497 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.011051 electrons x Angstroem Tr[quadrupol] -14344.439959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.325162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59895E+00 rms(broyden)= 0.59894E+00 rms(prec ) = 0.61601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 6.6147 5.1343 2.0424 1.5015 1.5015 1.0735 1.0735 0.7572 0.7572 0.6669 0.6669 0.5848 0.5738 0.1108 0.3581 0.2768 0.2768 0.3070 0.2563 0.2361 0.2102 0.2013 0.2044 0.1775 0.0827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97748575 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404004.79230338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73001453 PAW double counting = 61571.17551116 -59948.17468522 entropy T*S EENTRO = -0.00866534 eigenvalues EBANDS = -2341.79526642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46296824 eV energy without entropy = -411.45430290 energy(sigma->0) = -411.46007979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10242 total energy-change (2. order) :-0.2091078E-01 (-0.3737149E-03) number of electron 674.0000010 magnetization 22.4305796 augmentation part 200.0347412 magnetization 12.7373826 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.009978 electrons x Angstroem Tr[quadrupol] -14344.450268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.293583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60844E+00 rms(broyden)= 0.60843E+00 rms(prec ) = 0.62528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 7.8145 1.9468 1.9468 2.0151 1.5117 1.5117 1.1201 1.1201 0.7969 0.7969 0.6676 0.6676 0.6035 0.6035 0.1108 0.3778 0.2768 0.2768 0.3185 0.2831 0.2544 0.2359 0.2012 0.2098 0.1779 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94590726 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -404005.32408914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.72790221 PAW double counting = 61574.34478644 -59951.36294438 entropy T*S EENTRO = -0.00880885 eigenvalues EBANDS = -2341.23157325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48387902 eV energy without entropy = -411.47507017 energy(sigma->0) = -411.48094274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16455 total energy-change (2. order) :-0.1662851E+01 (-0.5308444E-01) number of electron 674.0000010 magnetization 12.1995033 augmentation part 200.0508980 magnetization 6.3439395 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.041036 electrons x Angstroem Tr[quadrupol] -14343.785554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 1.329875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53865E+00 rms(broyden)= 0.53862E+00 rms(prec ) = 0.54504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2064 12.6472 2.3407 2.3407 2.0573 1.5467 1.5467 1.2737 1.2737 0.7954 0.7954 0.6699 0.6699 0.6165 0.6165 0.5217 0.1108 0.3577 0.2768 0.2768 0.3110 0.2663 0.2567 0.2356 0.2098 0.2012 0.1778 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98215241 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403967.55549754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53878087 PAW double counting = 61479.14254264 -59856.03324490 entropy T*S EENTRO = -0.03160828 eigenvalues EBANDS = -2379.61479606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.14673017 eV energy without entropy = -413.11512189 energy(sigma->0) = -413.13619408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16827 total energy-change (2. order) :-0.5141832E+00 (-0.4256854E-01) number of electron 674.0000010 magnetization 4.8307176 augmentation part 200.0895190 magnetization 3.0636073 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.088634 electrons x Angstroem Tr[quadrupol] -14342.828404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction 1.814587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54516E+00 rms(broyden)= 0.54513E+00 rms(prec ) = 0.55270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2972 16.1177 2.2864 2.2864 2.1138 1.6305 1.6305 1.2293 1.2293 0.7577 0.7577 0.6750 0.6750 0.6256 0.6256 0.5152 0.1108 0.3575 0.2768 0.2768 0.3261 0.2954 0.2702 0.2477 0.2369 0.2099 0.2012 0.1777 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.46668405 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403921.95645945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63878961 PAW double counting = 61402.66227452 -59779.90938706 entropy T*S EENTRO = 0.00998082 eigenvalues EBANDS = -2424.99773652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.66091333 eV energy without entropy = -413.67089416 energy(sigma->0) = -413.66424028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15471 total energy-change (2. order) :-0.8849280E+00 (-0.1853990E-01) number of electron 674.0000010 magnetization 4.6792121 augmentation part 200.1278265 magnetization 3.8824123 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.105981 electrons x Angstroem Tr[quadrupol] -14342.251970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000329 eV added-field ion interaction 2.485924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30337E+00 rms(broyden)= 0.30336E+00 rms(prec ) = 0.31040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2533 16.0884 2.2873 2.2873 2.1129 1.6365 1.6365 1.2197 1.2197 0.7468 0.7468 0.6518 0.6518 0.6415 0.6415 0.5161 0.1108 0.3544 0.2768 0.2768 0.3170 0.2687 0.2687 0.2279 0.2279 0.2012 0.2109 0.1768 0.1714 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.13792239 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403894.52960621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60399618 PAW double counting = 61350.23577828 -59727.45459942 entropy T*S EENTRO = 0.00674708 eigenvalues EBANDS = -2452.97102029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54584129 eV energy without entropy = -414.55258837 energy(sigma->0) = -414.54809032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10595 total energy-change (2. order) :-0.3581749E-01 (-0.3984569E-03) number of electron 674.0000010 magnetization 5.2044292 augmentation part 200.1284422 magnetization 4.4669040 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.104583 electrons x Angstroem Tr[quadrupol] -14342.187981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000320 eV added-field ion interaction 2.453129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27812E+00 rms(broyden)= 0.27812E+00 rms(prec ) = 0.28332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2489 16.1645 2.3267 2.3267 2.0724 1.6483 1.6483 1.2268 1.2268 0.7254 0.7254 0.6621 0.6621 0.6430 0.6430 0.5581 0.5581 0.5302 0.1108 0.3610 0.2768 0.2768 0.3115 0.2756 0.2605 0.2425 0.2366 0.2012 0.2099 0.1780 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10513579 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403892.40605479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57256437 PAW double counting = 61353.39662810 -59730.60675943 entropy T*S EENTRO = 0.00585859 eigenvalues EBANDS = -2455.07397210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58165878 eV energy without entropy = -414.58751737 energy(sigma->0) = -414.58361164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10935 total energy-change (2. order) :-0.3367983E-01 (-0.7236024E-03) number of electron 674.0000010 magnetization 4.7172229 augmentation part 200.1334355 magnetization 3.9322812 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.104733 electrons x Angstroem Tr[quadrupol] -14342.096984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000321 eV added-field ion interaction 2.456651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27100E+00 rms(broyden)= 0.27100E+00 rms(prec ) = 0.27951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 18.2011 2.3586 2.3586 1.8942 1.7773 1.7773 1.2686 1.2686 0.9371 0.9371 0.6998 0.6998 0.6539 0.6539 0.6661 0.6661 0.5364 0.1108 0.3676 0.2768 0.2768 0.3255 0.3030 0.2623 0.2526 0.2359 0.2099 0.2012 0.1779 0.1779 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10865724 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403889.30342619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.52714614 PAW double counting = 61372.23057209 -59749.61115176 entropy T*S EENTRO = 0.00722625 eigenvalues EBANDS = -2457.99930305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.61533861 eV energy without entropy = -414.62256486 energy(sigma->0) = -414.61774736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13965 total energy-change (2. order) :-0.3441703E+00 (-0.3290363E-02) number of electron 674.0000010 magnetization 2.5942415 augmentation part 200.1752203 magnetization 1.9634271 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.125643 electrons x Angstroem Tr[quadrupol] -14341.515553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000462 eV added-field ion interaction 1.822508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18697E+00 rms(broyden)= 0.18697E+00 rms(prec ) = 0.19518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 20.6216 2.1429 2.1429 2.0361 2.0361 1.7291 1.3705 1.3705 0.9893 0.9893 0.7326 0.7326 0.6491 0.6491 0.6525 0.6525 0.5693 0.4945 0.1108 0.3592 0.2768 0.2768 0.3116 0.2854 0.2541 0.2541 0.2357 0.2098 0.2012 0.1780 0.1780 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47437378 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403867.51304241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00122402 PAW double counting = 61424.59102060 -59802.76698288 entropy T*S EENTRO = 0.00505391 eigenvalues EBANDS = -2478.17609663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95950893 eV energy without entropy = -414.96456284 energy(sigma->0) = -414.96119356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13607 total energy-change (2. order) :-0.4366311E+00 (-0.2994287E-02) number of electron 674.0000010 magnetization 1.3879469 augmentation part 200.2082125 magnetization 1.1689963 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.140939 electrons x Angstroem Tr[quadrupol] -14340.930415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000581 eV added-field ion interaction 2.044389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11375E+00 rms(broyden)= 0.11374E+00 rms(prec ) = 0.11948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 21.7629 2.0679 2.0679 2.1761 2.1761 1.7298 1.4454 1.4454 1.0363 1.0363 0.8124 0.8124 0.6628 0.6628 0.6627 0.6396 0.6396 0.4883 0.1108 0.3544 0.3544 0.2768 0.2768 0.3123 0.2732 0.2578 0.2486 0.2360 0.2012 0.2098 0.1781 0.1781 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.69613482 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403845.96997689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40343951 PAW double counting = 61437.03956374 -59815.61072855 entropy T*S EENTRO = -0.00083217 eigenvalues EBANDS = -2499.37868118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39614006 eV energy without entropy = -415.39530789 energy(sigma->0) = -415.39586267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12591 total energy-change (2. order) :-0.4894657E+00 (-0.1968025E-02) number of electron 674.0000010 magnetization 1.2694600 augmentation part 200.2149120 magnetization 1.2776870 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.171953 electrons x Angstroem Tr[quadrupol] -14340.637389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000865 eV added-field ion interaction 7.624693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86416E-01 rms(broyden)= 0.86414E-01 rms(prec ) = 0.92620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 21.9537 2.0516 2.0516 2.2287 2.2287 1.6930 1.5368 1.5368 1.0835 1.0835 0.8537 0.8537 0.6654 0.6654 0.6746 0.6065 0.6065 0.5341 0.5341 0.1108 0.3738 0.2768 0.2768 0.3378 0.3057 0.2730 0.2540 0.2475 0.2358 0.2012 0.2098 0.1780 0.1780 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.27615497 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403828.04252057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83942988 PAW double counting = 61440.69118064 -59819.31598189 entropy T*S EENTRO = -0.00145996 eigenvalues EBANDS = -2522.75734950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88560575 eV energy without entropy = -415.88414579 energy(sigma->0) = -415.88511910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11789 total energy-change (2. order) :-0.2755982E+00 (-0.1194813E-02) number of electron 674.0000010 magnetization 1.2827795 augmentation part 200.2137550 magnetization 1.2998396 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.190029 electrons x Angstroem Tr[quadrupol] -14340.475941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001056 eV added-field ion interaction 11.261126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89422E-01 rms(broyden)= 0.89421E-01 rms(prec ) = 0.10047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 22.1460 2.4176 2.4176 2.0330 2.0330 1.5193 1.5193 1.4128 1.1630 1.1630 0.9041 0.9041 0.6999 0.6999 0.7290 0.6415 0.6415 0.5727 0.5727 0.1108 0.3667 0.3518 0.2768 0.2768 0.3088 0.2779 0.2542 0.2491 0.2357 0.2012 0.2099 0.2144 0.1780 0.1780 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.91239648 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403818.10570765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55012688 PAW double counting = 61446.49128007 -59825.08700627 entropy T*S EENTRO = -0.00154630 eigenvalues EBANDS = -2536.34568781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16120392 eV energy without entropy = -416.15965763 energy(sigma->0) = -416.16068849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12270 total energy-change (2. order) :-0.1046402E+00 (-0.1751077E-02) number of electron 674.0000010 magnetization 1.1852064 augmentation part 200.2139349 magnetization 1.1883874 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.198477 electrons x Angstroem Tr[quadrupol] -14340.043116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001152 eV added-field ion interaction 12.946088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82433E-01 rms(broyden)= 0.82432E-01 rms(prec ) = 0.90547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 22.3696 2.5284 2.5284 2.0281 2.0281 1.7033 1.7033 1.3115 1.3115 0.9320 0.9320 0.7406 0.7406 0.8110 0.8110 0.6526 0.6526 0.5721 0.5721 0.4153 0.1108 0.3842 0.2768 0.2768 0.3292 0.3066 0.2719 0.2554 0.2476 0.2359 0.2098 0.2012 0.1781 0.1781 0.1696 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.59726269 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403803.73087156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42696598 PAW double counting = 61458.29916553 -59836.89032022 entropy T*S EENTRO = -0.00162584 eigenvalues EBANDS = -2552.39136142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26584417 eV energy without entropy = -416.26421832 energy(sigma->0) = -416.26530222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11885 total energy-change (2. order) : 0.3042199E-01 (-0.1300087E-02) number of electron 674.0000010 magnetization 0.9556406 augmentation part 200.2151844 magnetization 0.9586390 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.197652 electrons x Angstroem Tr[quadrupol] -14339.533082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001143 eV added-field ion interaction 12.302576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67945E-01 rms(broyden)= 0.67944E-01 rms(prec ) = 0.70308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 22.6744 2.0325 2.0325 2.3718 2.3718 2.3207 1.7890 1.3210 1.3210 0.9596 0.9596 0.8044 0.8044 0.8808 0.6631 0.6631 0.6792 0.6185 0.6185 0.5045 0.3904 0.1108 0.3531 0.2768 0.2768 0.3128 0.2938 0.2706 0.2543 0.2358 0.2470 0.2098 0.2012 0.1780 0.1780 0.1698 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.95376056 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403789.87884529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44104859 PAW double counting = 61463.33182225 -59841.87433916 entropy T*S EENTRO = -0.00158311 eigenvalues EBANDS = -2565.63222670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23542218 eV energy without entropy = -416.23383907 energy(sigma->0) = -416.23489448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.9007259E-01 (-0.6999148E-03) number of electron 674.0000010 magnetization 0.6813751 augmentation part 200.2164466 magnetization 0.6987247 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.196086 electrons x Angstroem Tr[quadrupol] -14339.167105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001125 eV added-field ion interaction 11.620030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59761E-01 rms(broyden)= 0.59761E-01 rms(prec ) = 0.62683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 22.9149 2.7708 2.5406 2.5406 2.0466 2.0466 1.3930 1.3930 1.4915 0.9869 0.9869 0.8599 0.8599 0.8893 0.6783 0.6783 0.6310 0.6310 0.6481 0.5063 0.5063 0.1108 0.3639 0.2768 0.2768 0.3419 0.3097 0.2838 0.2651 0.2542 0.2358 0.2467 0.2098 0.2012 0.1780 0.1780 0.1698 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.27123249 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403779.71471781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34826136 PAW double counting = 61454.37802487 -59832.77727599 entropy T*S EENTRO = -0.00118532 eigenvalues EBANDS = -2575.25477504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32549476 eV energy without entropy = -416.32430944 energy(sigma->0) = -416.32509966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11856 total energy-change (2. order) :-0.1228038E+00 (-0.9166329E-03) number of electron 674.0000010 magnetization 0.4343706 augmentation part 200.2170071 magnetization 0.4663938 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.191644 electrons x Angstroem Tr[quadrupol] -14338.795320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001074 eV added-field ion interaction 11.356829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54666E-01 rms(broyden)= 0.54666E-01 rms(prec ) = 0.59441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 23.0814 3.7928 2.3944 2.3944 2.0557 2.0557 1.4942 1.4942 1.5111 1.0987 1.0987 0.8889 0.8889 0.7244 0.7244 0.6673 0.6673 0.6891 0.6729 0.6729 0.5147 0.1108 0.3893 0.3636 0.2768 0.2768 0.3252 0.3059 0.2746 0.2012 0.2098 0.2359 0.2535 0.2535 0.2471 0.1780 0.1780 0.1698 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.00808144 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403768.58995762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22316192 PAW double counting = 61443.93455164 -59822.15909688 entropy T*S EENTRO = -0.00037303 eigenvalues EBANDS = -2586.28960673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44829857 eV energy without entropy = -416.44792554 energy(sigma->0) = -416.44817423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12328 total energy-change (2. order) :-0.1133587E+00 (-0.1224228E-02) number of electron 674.0000010 magnetization 0.4387637 augmentation part 200.2151336 magnetization 0.4712877 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.175033 electrons x Angstroem Tr[quadrupol] -14338.244519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000896 eV added-field ion interaction 9.327994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43006E-01 rms(broyden)= 0.43005E-01 rms(prec ) = 0.48222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 23.1134 5.2893 2.0437 2.0437 2.2688 2.2688 1.9619 1.3544 1.3544 1.2419 1.2419 0.9265 0.9265 0.7954 0.7954 0.6856 0.6856 0.6918 0.6417 0.6417 0.5154 0.5154 0.1108 0.3678 0.3611 0.2768 0.2768 0.3117 0.3057 0.2752 0.2012 0.2098 0.2358 0.2556 0.2483 0.2466 0.1780 0.1780 0.1697 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.97942530 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403754.46838501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09174005 PAW double counting = 61442.35626584 -59820.46161210 entropy T*S EENTRO = -0.00039279 eigenvalues EBANDS = -2598.48363926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56165729 eV energy without entropy = -416.56126450 energy(sigma->0) = -416.56152636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11678 total energy-change (2. order) :-0.1043658E+00 (-0.5760302E-03) number of electron 674.0000010 magnetization 0.3701849 augmentation part 200.2116487 magnetization 0.3566708 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.163031 electrons x Angstroem Tr[quadrupol] -14337.950574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000778 eV added-field ion interaction 8.201955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33354E-01 rms(broyden)= 0.33353E-01 rms(prec ) = 0.39112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4217 23.2368 6.2279 2.4385 2.4385 2.0412 2.0412 2.0727 1.3635 1.3635 1.2008 1.2008 0.9424 0.9424 0.8240 0.8240 0.6861 0.6861 0.6985 0.6308 0.6308 0.5263 0.5263 0.1108 0.3751 0.3751 0.3560 0.2768 0.2768 0.3139 0.2990 0.2747 0.2012 0.2098 0.2359 0.2548 0.2495 0.2453 0.1780 0.1780 0.1698 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.85350480 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403746.67785087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96460235 PAW double counting = 61445.25438917 -59823.34391749 entropy T*S EENTRO = -0.00048618 eigenvalues EBANDS = -2605.14120557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66602310 eV energy without entropy = -416.66553692 energy(sigma->0) = -416.66586104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) :-0.6265928E-01 (-0.1755930E-03) number of electron 674.0000010 magnetization 0.0949163 augmentation part 200.2118613 magnetization 0.0713263 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.155067 electrons x Angstroem Tr[quadrupol] -14337.836551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000703 eV added-field ion interaction 7.338598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25317E-01 rms(broyden)= 0.25316E-01 rms(prec ) = 0.29929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 23.4741 7.3568 2.6001 2.6001 2.0418 2.0418 2.0433 1.3910 1.3910 1.3138 1.3138 0.9514 0.9514 0.8572 0.8572 0.7046 0.7046 0.7514 0.6575 0.6575 0.6379 0.6379 0.4902 0.1108 0.3984 0.3610 0.2768 0.2768 0.3282 0.3067 0.2962 0.2725 0.2012 0.2098 0.2359 0.2552 0.2483 0.2455 0.1780 0.1780 0.1697 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.99022200 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403743.87537462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88271442 PAW double counting = 61448.13198114 -59826.26547332 entropy T*S EENTRO = -0.00072960 eigenvalues EBANDS = -2607.01696308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72868238 eV energy without entropy = -416.72795279 energy(sigma->0) = -416.72843918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11116 total energy-change (2. order) :-0.7657619E-01 (-0.1620656E-03) number of electron 674.0000010 magnetization -0.1089079 augmentation part 200.2148351 magnetization -0.0981827 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.143703 electrons x Angstroem Tr[quadrupol] -14337.767447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000604 eV added-field ion interaction 6.372044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17776E-01 rms(broyden)= 0.17775E-01 rms(prec ) = 0.21235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 23.6111 9.2806 2.6811 2.6811 2.0410 2.0410 1.9164 1.5747 1.5747 1.3988 1.3988 0.9529 0.9529 0.8613 0.8613 0.7005 0.7005 0.6822 0.6822 0.7035 0.6810 0.6810 0.4848 0.4848 0.1108 0.3740 0.3650 0.2768 0.2768 0.3230 0.3058 0.2933 0.2724 0.2012 0.2098 0.2359 0.2550 0.2488 0.2451 0.1780 0.1780 0.1697 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.02376651 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403742.58801747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79233384 PAW double counting = 61450.30427662 -59828.49831119 entropy T*S EENTRO = -0.00094144 eigenvalues EBANDS = -2607.26330612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80525857 eV energy without entropy = -416.80431714 energy(sigma->0) = -416.80494476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11100 total energy-change (2. order) :-0.9643374E-01 (-0.1215356E-03) number of electron 674.0000010 magnetization -0.0845151 augmentation part 200.2171010 magnetization -0.0473584 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.131478 electrons x Angstroem Tr[quadrupol] -14337.704366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction 5.437705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13075E-01 rms(broyden)= 0.13074E-01 rms(prec ) = 0.14462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5024 23.4769 10.4417 2.6171 2.6171 2.0420 2.0420 1.9811 1.9811 1.4020 1.4020 1.3652 0.9527 0.9527 0.8630 0.8630 0.8116 0.8116 0.6946 0.6946 0.6423 0.6423 0.6258 0.6258 0.5104 0.1108 0.3876 0.2768 0.2768 0.3679 0.3544 0.3188 0.3047 0.2914 0.2714 0.2012 0.2098 0.2359 0.2551 0.2488 0.2450 0.1780 0.1780 0.1697 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.08952608 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403741.71411279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69582103 PAW double counting = 61452.28841185 -59830.51356475 entropy T*S EENTRO = -0.00098231 eigenvalues EBANDS = -2607.17173210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90169231 eV energy without entropy = -416.90071000 energy(sigma->0) = -416.90136488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10479 total energy-change (2. order) :-0.2001175E-01 (-0.3200055E-04) number of electron 674.0000010 magnetization -0.0524289 augmentation part 200.2168250 magnetization -0.0238993 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.125319 electrons x Angstroem Tr[quadrupol] -14337.691025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction 4.809067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94541E-02 rms(broyden)= 0.94538E-02 rms(prec ) = 0.99935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5283 23.5135 10.8167 2.6413 1.8521 1.8521 1.8432 1.8432 1.5942 1.3835 1.3835 0.8305 0.8305 0.8911 0.8911 0.6799 0.6799 0.5440 0.5440 0.5923 0.5923 0.4622 0.4056 0.3614 0.3391 0.1662 0.1688 0.1755 0.1784 0.1890 0.1998 0.2099 0.3118 0.3128 0.2979 0.2979 0.2705 0.2382 0.2456 0.2533 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.46093433 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403742.14983927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68411859 PAW double counting = 61452.37068804 -59830.59150524 entropy T*S EENTRO = -0.00091262 eigenvalues EBANDS = -2606.12012858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92170406 eV energy without entropy = -416.92079144 energy(sigma->0) = -416.92139986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10130 total energy-change (2. order) :-0.4585629E-02 (-0.1357651E-04) number of electron 674.0000010 magnetization -0.0278730 augmentation part 200.2170757 magnetization -0.0063821 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.121488 electrons x Angstroem Tr[quadrupol] -14337.711469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction 4.662043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66362E-02 rms(broyden)= 0.66359E-02 rms(prec ) = 0.70856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5219 23.4274 11.1965 2.5194 1.8307 1.8307 2.1684 1.7253 1.7253 1.6696 1.1384 1.1384 0.8288 0.8288 0.8556 0.8556 0.6144 0.6144 0.6248 0.5449 0.5449 0.4870 0.4072 0.3849 0.3614 0.1663 0.1690 0.1766 0.1783 0.1957 0.1957 0.2097 0.3143 0.3143 0.3174 0.3071 0.2760 0.2683 0.2404 0.2530 0.2455 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.31393795 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403742.95849592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68299383 PAW double counting = 61452.82077973 -59831.05912536 entropy T*S EENTRO = -0.00094098 eigenvalues EBANDS = -2605.15037963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92628969 eV energy without entropy = -416.92534871 energy(sigma->0) = -416.92597603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9287 total energy-change (2. order) :-0.3308061E-02 (-0.9374653E-05) number of electron 674.0000010 magnetization -0.0029318 augmentation part 200.2168531 magnetization 0.0119840 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.115635 electrons x Angstroem Tr[quadrupol] -14337.721641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000391 eV added-field ion interaction 4.092417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49970E-02 rms(broyden)= 0.49967E-02 rms(prec ) = 0.59377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5117 23.2588 11.5739 2.4794 2.4794 1.8281 1.8281 1.7467 1.7467 1.5065 1.2198 1.2198 0.8395 0.8395 0.8796 0.8796 0.6313 0.6313 0.5328 0.5328 0.5910 0.5367 0.5137 0.4188 0.3601 0.3601 0.1664 0.1693 0.1960 0.1960 0.1781 0.1781 0.2095 0.3196 0.3196 0.3034 0.3034 0.2679 0.2628 0.2404 0.2530 0.2457 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.74435324 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403744.06992541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68493224 PAW double counting = 61452.48438557 -59830.73382693 entropy T*S EENTRO = -0.00100185 eigenvalues EBANDS = -2603.46345529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92959775 eV energy without entropy = -416.92859591 energy(sigma->0) = -416.92926381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8339 total energy-change (2. order) :-0.2352640E-02 (-0.4873342E-05) number of electron 674.0000010 magnetization 0.0091158 augmentation part 200.2161585 magnetization 0.0157951 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.112010 electrons x Angstroem Tr[quadrupol] -14337.744113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction 3.964126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33950E-02 rms(broyden)= 0.33948E-02 rms(prec ) = 0.42491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 23.2120 11.8465 2.6039 1.8316 1.8316 2.3260 1.7810 1.7810 1.5384 1.5384 0.8585 0.8585 0.9606 0.9606 0.9159 0.9159 0.6261 0.6261 0.6290 0.5468 0.5468 0.5045 0.4069 0.4069 0.3609 0.1662 0.1690 0.1754 0.1785 0.1926 0.1926 0.2098 0.3250 0.3210 0.3115 0.3023 0.3023 0.2679 0.2377 0.2579 0.2546 0.2486 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.61608600 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403745.04066446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68768070 PAW double counting = 61451.87753781 -59830.12985649 entropy T*S EENTRO = -0.00102208 eigenvalues EBANDS = -2602.36665254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93195039 eV energy without entropy = -416.93092831 energy(sigma->0) = -416.93160970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7902 total energy-change (2. order) :-0.2065734E-02 (-0.3611833E-05) number of electron 674.0000010 magnetization 0.0080462 augmentation part 200.2156419 magnetization 0.0095917 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.108090 electrons x Angstroem Tr[quadrupol] -14337.747230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction 3.502891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26482E-02 rms(broyden)= 0.26479E-02 rms(prec ) = 0.32858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 23.2271 11.9931 1.8340 1.8340 2.5719 2.4426 2.3034 1.7550 1.7550 1.3832 1.0590 1.0590 0.8591 0.8591 0.9374 0.9374 0.6223 0.6223 0.5802 0.5802 0.5947 0.5206 0.4259 0.4259 0.3729 0.3604 0.1661 0.1687 0.1741 0.1786 0.1871 0.1971 0.2098 0.3224 0.3135 0.3135 0.2997 0.2931 0.2687 0.2375 0.2532 0.2532 0.2450 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.15487653 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403745.87631451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69014830 PAW double counting = 61450.89822497 -59829.14961272 entropy T*S EENTRO = -0.00102592 eigenvalues EBANDS = -2601.07525347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93401613 eV energy without entropy = -416.93299021 energy(sigma->0) = -416.93367416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7484 total energy-change (2. order) :-0.1500227E-02 (-0.2419122E-05) number of electron 674.0000010 magnetization -0.0043441 augmentation part 200.2154201 magnetization -0.0037232 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.104687 electrons x Angstroem Tr[quadrupol] -14337.747869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000321 eV added-field ion interaction 3.080279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21399E-02 rms(broyden)= 0.21396E-02 rms(prec ) = 0.27208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 15.8412 12.0640 2.5026 2.2073 2.2073 1.5956 1.5956 1.8292 1.1556 1.1556 0.8119 0.8119 0.8719 0.8719 0.8354 0.6675 0.5609 0.5609 0.5168 0.5168 0.4099 0.4099 0.4060 0.3467 0.1505 0.1667 0.1788 0.1788 0.1704 0.3246 0.2110 0.3083 0.2983 0.2821 0.2766 0.2633 0.2366 0.2481 0.2481 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.73228552 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403746.60766413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69211466 PAW double counting = 61450.00271272 -59828.25371967 entropy T*S EENTRO = -0.00102371 eigenvalues EBANDS = -2599.92516245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93551636 eV energy without entropy = -416.93449265 energy(sigma->0) = -416.93517512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6742 total energy-change (2. order) :-0.8664729E-03 (-0.1257294E-05) number of electron 674.0000010 magnetization -0.0072680 augmentation part 200.2151060 magnetization -0.0040646 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.102432 electrons x Angstroem Tr[quadrupol] -14337.747083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000307 eV added-field ion interaction 2.708311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14212E-02 rms(broyden)= 0.14208E-02 rms(prec ) = 0.16473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 15.8380 12.1444 2.8864 2.4981 1.6040 1.6040 1.9294 1.9294 1.5470 1.0908 0.8165 0.8165 0.8660 0.8660 0.7938 0.7938 0.5622 0.5622 0.5514 0.4903 0.4903 0.3998 0.3998 0.3856 0.1489 0.1667 0.1787 0.1787 0.1704 0.3291 0.3245 0.2110 0.3073 0.2985 0.2769 0.2769 0.2632 0.2348 0.2489 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36033083 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403747.28242678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69500518 PAW double counting = 61449.67834585 -59827.92821571 entropy T*S EENTRO = -0.00101385 eigenvalues EBANDS = -2598.88334904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93638283 eV energy without entropy = -416.93536898 energy(sigma->0) = -416.93604488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6645 total energy-change (2. order) :-0.7500636E-03 (-0.7680445E-06) number of electron 674.0000010 magnetization -0.0145535 augmentation part 200.2148185 magnetization -0.0112829 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.100646 electrons x Angstroem Tr[quadrupol] -14337.726288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction 2.060502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11637E-02 rms(broyden)= 0.11632E-02 rms(prec ) = 0.13012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 15.7671 12.1940 3.0428 2.5103 1.6339 1.6339 2.0693 1.7253 1.7253 1.0919 0.8056 0.8056 0.9184 0.9184 0.8861 0.8861 0.6268 0.5647 0.5647 0.5153 0.5153 0.4197 0.4197 0.3852 0.3516 0.1531 0.1667 0.1710 0.1785 0.1785 0.3303 0.2117 0.3079 0.3048 0.2306 0.2882 0.2764 0.2708 0.2610 0.2489 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71253317 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403747.77591481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69626396 PAW double counting = 61449.34521701 -59827.59525714 entropy T*S EENTRO = -0.00102277 eigenvalues EBANDS = -2597.74389300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93713289 eV energy without entropy = -416.93611012 energy(sigma->0) = -416.93679197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6117 total energy-change (2. order) :-0.4519107E-03 (-0.3715077E-06) number of electron 674.0000010 magnetization -0.0161970 augmentation part 200.2147860 magnetization -0.0115109 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.099910 electrons x Angstroem Tr[quadrupol] -14337.698513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction 1.449235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11093E-02 rms(broyden)= 0.11088E-02 rms(prec ) = 0.11844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 15.7441 12.2308 3.1725 2.5121 2.2655 1.6308 1.6308 1.7444 1.7444 1.1225 1.1225 0.8066 0.8066 0.9108 0.9108 0.8465 0.7021 0.5528 0.5528 0.5108 0.5108 0.4708 0.4383 0.3943 0.3820 0.1564 0.1667 0.1717 0.1784 0.1784 0.3379 0.3225 0.2115 0.3087 0.2991 0.2294 0.2821 0.2769 0.2630 0.2445 0.2445 0.2493 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10127019 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403747.98148737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69649079 PAW double counting = 61449.28527337 -59827.53596855 entropy T*S EENTRO = -0.00102044 eigenvalues EBANDS = -2596.92708347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93758480 eV energy without entropy = -416.93656436 energy(sigma->0) = -416.93724465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5297 total energy-change (2. order) :-0.2660482E-03 (-0.2377469E-06) number of electron 674.0000010 magnetization -0.0169211 augmentation part 200.2148343 magnetization -0.0118850 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.097892 electrons x Angstroem Tr[quadrupol] -14337.876018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction 4.924856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17328E-02 rms(broyden)= 0.17324E-02 rms(prec ) = 0.23519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 15.6870 12.2204 3.5504 2.5180 1.6386 1.6386 2.2433 1.8885 1.8885 1.0899 1.0899 0.7829 0.7829 0.9197 0.9197 0.9316 0.7391 0.5159 0.5159 0.5812 0.5812 0.5677 0.0576 0.4684 0.4226 0.3847 0.3660 0.1665 0.1697 0.1780 0.1780 0.3322 0.2099 0.3186 0.3070 0.2295 0.2821 0.2772 0.2627 0.2418 0.2452 0.2501 0.2563 0.2919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.57690268 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403748.11128169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69660514 PAW double counting = 61449.30920550 -59827.56070547 entropy T*S EENTRO = -0.00101983 eigenvalues EBANDS = -2600.27249786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93785085 eV energy without entropy = -416.93683102 energy(sigma->0) = -416.93751091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4180 total energy-change (2. order) :-0.1896324E-03 (-0.1415421E-06) number of electron 674.0000010 magnetization -0.0193224 augmentation part 200.2148744 magnetization -0.0144744 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.096457 electrons x Angstroem Tr[quadrupol] -14337.964071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction 6.579452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16871E-02 rms(broyden)= 0.16868E-02 rms(prec ) = 0.23531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2517 11.4698 10.0993 3.8243 2.6057 1.6529 1.6529 1.9873 1.9873 1.4566 0.7626 0.7626 0.9440 0.9440 0.7016 0.7016 0.7075 0.6368 0.6133 0.6133 0.0641 0.4807 0.4807 0.4280 0.3981 0.1779 0.1779 0.1697 0.1665 0.3557 0.3415 0.3281 0.3120 0.2898 0.2817 0.2697 0.2336 0.2570 0.2393 0.2492 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.23150728 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403748.20003768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69674205 PAW double counting = 61449.26452273 -59827.51632709 entropy T*S EENTRO = -0.00101882 eigenvalues EBANDS = -2601.83836964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93804048 eV energy without entropy = -416.93702167 energy(sigma->0) = -416.93770088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3338 total energy-change (2. order) : 0.2914687E-04 (-0.4175556E-07) number of electron 674.0000010 magnetization -0.0196164 augmentation part 200.2148174 magnetization -0.0140768 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.095898 electrons x Angstroem Tr[quadrupol] -14337.995831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000269 eV added-field ion interaction 7.113520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19549E-02 rms(broyden)= 0.19546E-02 rms(prec ) = 0.27172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2289 11.5277 9.7464 3.9087 2.5949 1.7626 1.7626 1.9968 1.9968 1.4548 0.7624 0.7624 0.9456 0.9456 0.7180 0.7180 0.7264 0.6100 0.6100 0.6228 0.0473 0.4779 0.4779 0.4644 0.3955 0.1665 0.1695 0.1782 0.1782 0.3553 0.3377 0.3314 0.3118 0.2928 0.2306 0.2814 0.2725 0.2683 0.2357 0.2460 0.2460 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.76557792 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403748.29349962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69702645 PAW double counting = 61449.25934594 -59827.51159308 entropy T*S EENTRO = -0.00102365 eigenvalues EBANDS = -2602.27878598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93801134 eV energy without entropy = -416.93698769 energy(sigma->0) = -416.93767012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2294 total energy-change (2. order) :-0.4856593E-05 (-0.4056731E-08) number of electron 674.0000010 magnetization -0.0196164 augmentation part 200.2148174 magnetization -0.0140768 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.095738 electrons x Angstroem Tr[quadrupol] -14338.010626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction 7.387327 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.03938574 Ewald energy TEWEN = 353894.47430737 -Hartree energ DENC = -403748.29671484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69703881 PAW double counting = 61449.25755989 -59827.50979761 entropy T*S EENTRO = -0.00102366 eigenvalues EBANDS = -2602.54940520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93801619 eV energy without entropy = -416.93699253 energy(sigma->0) = -416.93767497 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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-1.9635 1.00000 250 -1.9516 1.00000 251 -1.9494 1.00000 252 -1.9440 1.00000 253 -1.9423 1.00000 254 -1.9393 1.00000 255 -1.9059 1.00000 256 -1.8844 1.00000 257 -1.8724 1.00000 258 -1.8697 1.00000 259 -1.8614 1.00000 260 -1.8594 1.00000 261 -1.8579 1.00000 262 -1.8555 1.00000 263 -1.8325 1.00000 264 -1.8304 1.00000 265 -1.8264 1.00000 266 -1.8252 1.00000 267 -1.8240 1.00000 268 -1.8167 1.00000 269 -1.6593 1.00000 270 -1.6547 1.00000 271 -1.6511 1.00000 272 -1.6480 1.00000 273 -1.6441 1.00000 274 -1.6388 1.00000 275 -1.5959 1.00000 276 -1.5871 1.00000 277 -1.5841 1.00000 278 -1.5806 1.00000 279 -1.5726 1.00000 280 -1.5460 1.00000 281 -1.5406 1.00000 282 -1.5332 1.00000 283 -1.5306 1.00000 284 -1.5258 1.00000 285 -1.5164 1.00000 286 -1.5053 1.00000 287 -1.4928 1.00000 288 -1.3985 1.00000 289 -1.3784 1.00000 290 -1.3779 1.00000 291 -1.3718 1.00000 292 -1.3675 1.00000 293 -1.3626 1.00000 294 -1.3561 1.00000 295 -1.2632 1.00000 296 -1.2594 1.00000 297 -1.2546 1.00000 298 -1.0876 1.00000 299 -1.0715 1.00000 300 -1.0558 1.00000 301 -0.8590 1.00000 302 -0.8533 1.00000 303 -0.8509 1.00000 304 -0.8497 1.00000 305 -0.8462 1.00000 306 -0.8449 1.00000 307 -0.7855 1.00000 308 -0.7813 1.00000 309 -0.7066 1.00000 310 -0.6656 1.00000 311 -0.6589 1.00000 312 -0.6523 1.00000 313 -0.6481 1.00000 314 -0.6361 1.00000 315 -0.5959 1.00000 316 -0.5366 1.00000 317 -0.5289 1.00000 318 -0.4997 1.00000 319 -0.4510 1.00056 320 -0.4486 1.00070 321 -0.4467 1.00084 322 -0.3456 0.89582 323 -0.3300 0.69488 324 -0.2872 0.07179 325 -0.2859 0.06113 326 -0.2826 0.03671 327 -0.2806 0.02396 328 -0.2781 0.00995 329 -0.2759 -0.00077 330 -0.2720 -0.01506 331 -0.2698 -0.02140 332 -0.2695 -0.02214 333 -0.2631 -0.03267 334 -0.2617 -0.03383 335 -0.2530 -0.03464 336 -0.2160 -0.00694 337 -0.2150 -0.00649 338 -0.2111 -0.00496 339 -0.0772 -0.00000 340 -0.0623 -0.00000 341 -0.0478 -0.00000 342 -0.0454 -0.00000 343 -0.0373 -0.00000 344 -0.0369 -0.00000 345 -0.0344 -0.00000 346 -0.0282 -0.00000 347 -0.0201 -0.00000 348 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0.00000 400 4.3802 0.00000 401 4.3918 0.00000 402 4.4304 0.00000 403 4.4716 0.00000 404 4.7594 0.00000 405 4.8633 0.00000 406 5.1410 0.00000 407 5.1749 0.00000 408 5.2349 0.00000 409 5.2439 0.00000 410 5.2777 0.00000 411 5.3040 0.00000 412 5.3148 0.00000 413 5.5098 0.00000 414 5.6058 0.00000 415 5.7032 0.00000 416 5.7088 0.00000 417 5.7583 0.00000 418 5.8175 0.00000 419 5.8310 0.00000 420 5.8558 0.00000 421 6.0072 0.00000 422 6.1117 0.00000 423 6.2200 0.00000 424 6.2823 0.00000 425 6.2940 0.00000 426 6.3435 0.00000 427 6.3538 0.00000 428 6.3839 0.00000 429 6.4124 0.00000 430 6.5050 0.00000 431 6.7075 0.00000 432 6.7626 0.00000 433 6.8074 0.00000 434 6.8363 0.00000 435 6.8576 0.00000 436 6.9540 0.00000 437 7.0230 0.00000 438 7.0474 0.00000 439 7.0770 0.00000 440 7.0883 0.00000 441 7.2199 0.00000 442 7.2386 0.00000 443 7.3250 0.00000 444 7.3538 0.00000 445 7.3703 0.00000 446 7.4012 0.00000 447 7.4526 0.00000 448 7.4825 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies 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loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72054 E6 (eV) : -19.9455 E8 (eV) : -17.7750 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389360.10193388838.56655************ -346.74417 -222.68396 -40.34721 Hartree399592.71855399190.65204************ -239.91662 -174.20588 11.57443 E(xc) -2991.03006 -2991.34238 -3009.30671 -0.43302 -0.21439 -0.26374 Local ************************807189.76362 564.38146 393.61938 19.84035 n-local 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-.177E+02 0.167E-02 0.684E-03 0.227E-01 ----------------------------------------------------------------------------------------------- -.634E+02 -.189E+02 0.260E+02 0.199E-12 0.199E-12 -.387E-11 0.634E+02 0.189E+02 -.207E+02 0.175E-02 0.482E-03 -.526E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00127 6.36587 0.02031 0.000531 -0.002401 -0.003088 9.61829 8.76676 0.01687 -0.000146 -0.000625 0.004267 8.23192 6.36676 0.02082 0.000299 -0.001377 -0.009222 6.84400 8.76701 0.02809 0.002507 -0.001415 -0.002914 12.38616 3.96447 0.02108 0.003044 -0.000269 0.000120 11.00313 1.56234 0.03115 0.001285 0.000039 -0.000657 9.61737 3.96453 0.02348 -0.000074 -0.000923 -0.008006 2.68777 1.56512 0.01961 0.000955 -0.001099 -0.008317 15.15966 8.76644 0.03311 0.003781 -0.001095 0.003367 13.77151 6.36758 0.01738 0.003890 -0.002072 0.000134 12.38658 8.76619 0.02389 0.002651 0.000342 0.005439 5.45855 6.36643 0.01752 0.003869 -0.001827 -0.003065 8.23037 1.56268 0.02719 0.001611 0.002205 -0.002270 6.84633 3.96382 0.02145 0.001104 0.001361 -0.001553 5.45953 1.56318 0.02516 0.000623 -0.001967 -0.007178 4.07274 3.96407 0.01575 0.001623 0.001603 -0.006549 12.38690 7.16068 2.31765 0.002020 -0.002166 -0.008359 11.00227 4.75701 2.31822 -0.000198 -0.002886 -0.008419 9.61714 7.16408 2.31511 -0.003365 -0.002161 -0.008361 13.77302 4.75983 2.30713 0.001888 -0.003605 -0.005293 11.00241 9.56035 2.32386 0.001017 0.001976 -0.006191 4.07494 2.36001 2.31635 -0.008442 -0.000498 -0.020733 8.23368 9.56506 2.31489 -0.005111 -0.005980 -0.002700 12.39155 2.35609 2.32156 -0.000130 0.003010 -0.003573 8.23100 4.76020 2.31403 -0.005636 0.002464 0.000889 6.84264 7.16084 2.31649 0.003225 -0.002865 0.002727 5.45784 4.75873 2.30808 0.001998 0.001538 -0.009653 15.16002 7.15828 2.31896 0.003465 0.001478 -0.003018 9.61874 2.35459 2.32223 0.001367 0.004014 -0.001640 13.77266 9.55994 2.32721 0.003624 -0.002062 -0.002584 6.84473 2.35820 2.32156 -0.001198 0.000900 -0.012123 16.54646 9.55302 2.33691 0.001912 -0.001724 -0.004054 5.45986 3.15090 4.57062 0.002939 -0.002660 -0.018773 4.06844 5.55136 4.55483 0.002870 0.003490 0.010866 2.68134 3.15087 4.57025 -0.012262 -0.001066 -0.008361 12.38263 5.54956 4.56779 -0.001705 -0.000803 -0.009375 6.84569 0.75530 4.58596 0.002276 0.003115 -0.006153 11.00095 7.95544 4.58043 0.001775 -0.001578 -0.008386 4.07148 0.75699 4.58062 -0.002175 -0.006964 -0.005458 13.77263 7.96026 4.57764 -0.000272 -0.000506 -0.000823 9.61906 5.55217 4.56840 -0.021837 0.004596 0.025691 8.23965 3.15030 4.57208 -0.007255 0.004173 0.003103 6.84380 5.55423 4.56151 0.001056 0.000463 0.029745 11.00188 3.14600 4.58104 -0.011675 0.012224 0.007398 8.22981 7.96659 4.56638 0.001985 -0.041337 0.036778 1.29836 0.75231 4.58620 -0.004731 -0.002281 -0.010261 5.45827 7.94555 4.59707 -0.000690 -0.012957 0.016553 9.61767 0.75046 4.59119 -0.001178 0.000575 -0.004790 6.85052 3.93456 6.84809 -0.005176 -0.021486 -0.011499 5.45526 1.54277 6.88316 0.009729 0.005833 -0.021747 4.05048 3.93153 6.83484 0.014033 -0.020596 -0.029530 8.22940 1.54609 6.88971 -0.002189 0.002647 -0.011635 5.45170 6.33936 6.86432 0.003021 -0.015376 0.012664 15.15195 8.75198 6.89302 -0.000427 -0.001289 -0.015096 13.75135 6.35605 6.84117 -0.006230 -0.005898 -0.012281 12.38266 8.75328 6.88571 -0.005439 0.007325 -0.017793 2.67792 1.54228 6.88322 -0.000038 -0.005770 -0.021919 12.37592 3.94724 6.87625 -0.011740 -0.002348 -0.019249 10.99659 1.54708 6.89223 -0.007247 0.008489 -0.026745 9.61733 3.94722 6.88417 -0.023015 0.009946 0.054969 9.61397 8.75318 6.87920 -0.011163 -0.024703 -0.018700 8.24043 6.35685 6.84696 0.003284 0.009062 -0.042802 6.84611 8.75345 6.88537 0.001517 -0.029205 -0.017059 10.99953 6.35215 6.87700 -0.024016 -0.011936 -0.012673 8.41329 3.46775 9.63275 0.330578 -1.052369 -0.705940 8.19006 5.28834 8.86444 0.512631 -0.286111 0.082612 5.52060 4.88473 9.61585 0.096351 -0.073497 0.228675 4.72372 6.19724 9.59478 -0.150658 0.215238 0.184122 7.70222 5.41244 9.73279 -0.649262 0.769672 0.237015 4.74859 5.31449 9.19024 -0.054532 0.121305 -0.146803 8.57857 3.25409 10.57519 -0.905477 0.792168 0.207502 6.33630 4.45427 11.43708 0.721541 -0.535116 -0.262077 7.77182 4.62143 11.16507 0.190810 0.203612 0.460816 ----------------------------------------------------------------------------------- total drift: -0.000506 0.000183 -0.008988 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6585603947 eV energy without entropy= -454.6575367318 energy(sigma->0) = -454.65821917 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.790 2 0.375 0.214 7.202 7.790 3 0.374 0.214 7.202 7.790 4 0.375 0.214 7.201 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.790 11 0.375 0.214 7.201 7.791 12 0.375 0.213 7.203 7.790 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.197 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.272 7.198 7.836 42 0.366 0.273 7.199 7.837 43 0.366 0.273 7.198 7.837 44 0.365 0.273 7.199 7.838 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.198 7.836 47 0.365 0.274 7.191 7.831 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.216 7.808 50 0.375 0.213 7.204 7.793 51 0.368 0.213 7.211 7.792 52 0.375 0.215 7.202 7.793 53 0.360 0.216 7.203 7.780 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.800 56 0.375 0.214 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.218 7.206 7.801 61 0.376 0.215 7.202 7.793 62 0.380 0.222 7.213 7.815 63 0.374 0.212 7.205 7.792 64 0.375 0.215 7.203 7.793 65 1.174 0.669 0.370 2.213 66 1.117 0.665 0.329 2.110 67 1.158 0.652 0.352 2.162 68 1.181 0.633 0.356 2.171 69 0.149 0.639 0.000 0.788 70 0.147 0.640 0.000 0.787 71 0.152 0.627 0.000 0.779 72 0.154 0.624 0.000 0.778 73 0.526 0.664 0.095 1.285 -------------------------------------------------- tot 29.44 21.42 462.34 513.19 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 -0.000 66 0.000 0.000 -0.000 0.000 67 0.000 0.000 0.000 0.000 68 0.000 0.000 0.000 0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.01 -0.01 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 4655.666 User time (sec): 4172.347 System time (sec): 483.319 Elapsed time (sec): 4658.281 Maximum memory used (kb): 213700. Average memory used (kb): N/A Minor page faults: 136264 Major page faults: 0 Voluntary context switches: 3195