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 2024.09.17 03:50:07 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.660 0.662 0.002- 3 2.77 10 2.77 11 2.77 7 2.77 2 2.77 5 2.77 17 2.78 19 2.78 18 2.78 2 0.410 0.912 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 1 2.77 3 2.77 23 2.78 21 2.78 19 2.78 3 0.410 0.662 0.002- 1 2.77 7 2.77 14 2.77 2 2.77 12 2.77 4 2.77 19 2.78 25 2.78 26 2.78 4 0.160 0.912 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78 26 2.78 5 0.910 0.412 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.910 0.162 0.002- 5 2.77 8 2.77 7 2.77 9 2.77 13 2.77 4 2.77 29 2.78 24 2.78 32 2.78 7 0.660 0.412 0.002- 5 2.77 6 2.77 1 2.77 3 2.77 14 2.77 13 2.77 18 2.78 29 2.78 25 2.78 8 0.160 0.162 0.002- 4 2.77 6 2.77 2 2.77 5 2.77 16 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.78 32 2.78 28 2.78 10 0.910 0.662 0.002- 1 2.77 11 2.77 5 2.77 12 2.77 16 2.77 9 2.77 17 2.78 20 2.78 28 2.78 11 0.660 0.912 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78 17 2.78 12 0.160 0.662 0.002- 3 2.77 10 2.77 9 2.77 14 2.77 16 2.77 4 2.77 26 2.78 28 2.78 27 2.78 13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 11 2.77 7 2.77 15 2.77 29 2.78 30 2.78 31 2.78 14 0.410 0.412 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.78 25 2.78 27 2.78 15 0.410 0.162 0.002- 2 2.77 11 2.77 16 2.77 14 2.77 13 2.77 8 2.77 31 2.78 22 2.78 21 2.78 16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 12 2.77 10 2.77 14 2.77 20 2.78 22 2.78 27 2.78 17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 19 2.77 18 2.77 21 2.77 20 2.77 28 2.77 10 2.78 1 2.78 11 2.78 18 0.743 0.495 0.080- 36 2.76 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 25 2.77 20 2.77 5 2.78 7 2.78 1 2.78 19 0.493 0.745 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 17 2.77 25 2.77 18 2.77 26 2.77 3 2.78 1 2.78 2 2.78 20 0.993 0.495 0.080- 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 34 2.77 16 2.78 10 2.78 5 2.78 21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 17 2.77 31 2.77 22 2.77 30 2.77 11 2.78 2 2.78 15 2.78 22 0.243 0.245 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 20 2.77 27 2.77 21 2.77 23 2.77 33 2.77 16 2.78 15 2.78 8 2.78 23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77 26 2.77 4 2.78 2 2.78 8 2.78 24 0.993 0.245 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 5 2.78 8 2.78 6 2.78 25 0.493 0.495 0.080- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77 43 2.78 14 2.78 3 2.78 7 2.78 26 0.243 0.745 0.080- 45 2.76 47 2.77 25 2.77 27 2.77 28 2.77 32 2.77 19 2.77 23 2.77 43 2.78 12 2.78 3 2.78 4 2.78 27 0.243 0.495 0.080- 28 2.77 20 2.77 34 2.77 26 2.77 25 2.77 22 2.77 31 2.77 43 2.77 33 2.78 16 2.78 12 2.78 14 2.78 28 0.993 0.745 0.080- 40 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77 30 2.77 34 2.78 12 2.78 10 2.78 9 2.78 29 0.743 0.245 0.080- 44 2.76 42 2.76 48 2.76 18 2.77 30 2.77 31 2.77 25 2.77 24 2.77 32 2.77 13 2.78 7 2.78 6 2.78 30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.77 17 2.77 32 2.77 21 2.77 29 2.77 31 2.77 28 2.77 9 2.78 11 2.78 13 2.78 31 0.493 0.245 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 33 2.77 29 2.77 30 2.77 15 2.78 14 2.78 13 2.78 32 0.993 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.77 47 2.78 9 2.78 4 2.78 6 2.78 33 0.327 0.328 0.158- 34 2.77 43 2.77 42 2.77 35 2.77 31 2.77 37 2.77 22 2.77 27 2.78 39 2.78 51 2.80 49 2.80 50 2.80 34 0.077 0.578 0.158- 47 2.76 43 2.77 33 2.77 27 2.77 35 2.77 20 2.77 40 2.78 36 2.78 28 2.78 55 2.80 53 2.80 51 2.81 35 0.077 0.328 0.158- 22 2.76 24 2.77 20 2.77 36 2.77 34 2.77 33 2.77 39 2.77 44 2.78 46 2.78 51 2.79 58 2.80 57 2.81 36 0.827 0.578 0.158- 18 2.76 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.77 48 2.77 40 2.77 42 2.77 33 2.77 39 2.78 38 2.78 50 2.80 52 2.81 56 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 36 2.77 39 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 23 2.76 21 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 37 2.78 33 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.828 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78 36 2.78 55 2.80 54 2.80 56 2.81 41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.77 44 2.77 19 2.77 36 2.77 38 2.77 43 2.77 45 2.77 62 2.80 64 2.80 60 2.82 42 0.577 0.328 0.158- 31 2.76 29 2.76 41 2.77 25 2.77 44 2.77 33 2.77 37 2.77 48 2.77 43 2.77 49 2.80 60 2.82 52 2.82 43 0.326 0.578 0.158- 47 2.76 34 2.77 33 2.77 45 2.77 27 2.77 42 2.77 41 2.77 25 2.78 26 2.78 62 2.81 53 2.81 49 2.81 44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 46 2.77 18 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.80 59 2.81 60 2.81 45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 43 2.77 47 2.77 39 2.77 38 2.77 46 2.77 41 2.77 63 2.80 61 2.80 62 2.81 46 0.076 0.078 0.158- 32 2.76 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.78 47 2.78 57 2.80 59 2.81 63 2.81 47 0.077 0.827 0.158- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 32 2.78 48 2.78 54 2.80 63 2.80 53 2.80 48 0.827 0.078 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77 47 2.78 54 2.80 59 2.80 52 2.81 49 0.413 0.409 0.237- 52 2.75 60 2.76 50 2.78 62 2.79 42 2.80 33 2.80 51 2.80 53 2.80 43 2.81 50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 51 2.78 57 2.78 49 2.78 39 2.80 37 2.80 33 2.80 51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.78 35 2.79 33 2.80 55 2.80 53 2.80 49 2.80 34 2.81 52 0.661 0.160 0.237- 54 2.75 49 2.75 56 2.77 59 2.77 50 2.77 60 2.77 37 2.81 48 2.81 42 2.82 53 0.160 0.662 0.238- 68 2.54 63 2.78 54 2.78 55 2.79 62 2.79 51 2.80 34 2.80 49 2.80 47 2.80 43 2.81 54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.78 55 2.78 63 2.79 40 2.80 47 2.80 48 2.80 55 0.908 0.661 0.237- 64 2.75 56 2.76 58 2.77 54 2.78 36 2.79 53 2.79 34 2.80 40 2.80 51 2.80 56 0.660 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.161 0.160 0.237- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.910 0.410 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.80 36 2.81 59 0.911 0.160 0.237- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.661 0.410 0.238- 65 2.69 58 2.76 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 42 2.82 41 2.82 61 0.411 0.910 0.237- 62 2.76 50 2.76 63 2.76 56 2.77 64 2.77 57 2.77 38 2.80 45 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.29 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.79 41 2.80 43 2.81 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 53 2.78 62 2.78 54 2.79 45 2.80 47 2.80 46 2.81 64 0.660 0.660 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.592 0.341 0.318- 71 1.46 66 2.25 60 2.69 66 0.449 0.572 0.310- 69 0.91 65 2.25 62 2.29 67 0.252 0.511 0.325- 70 1.04 72 1.43 68 1.52 68 0.132 0.661 0.325- 70 1.02 67 1.52 53 2.54 69 0.445 0.558 0.341- 66 0.91 70 0.149 0.566 0.313- 68 1.02 67 1.04 71 0.622 0.362 0.366- 65 1.46 72 0.317 0.482 0.369- 67 1.43 73 0.475 0.454 0.386- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.659783880 0.662037410 0.001944170 0.409781780 0.912050450 0.001935270 0.409809230 0.662021970 0.001959590 0.159792870 0.912059920 0.001951510 0.909779830 0.412013640 0.001949390 0.909788260 0.162035930 0.001937980 0.659813720 0.412026290 0.001939000 0.159778710 0.162015510 0.001931010 0.909776970 0.912055890 0.001958570 0.909770350 0.662034380 0.001953390 0.659766640 0.912034460 0.001953660 0.159789010 0.662030700 0.001943750 0.659810010 0.162020010 0.001940360 0.409814740 0.412017240 0.001961500 0.409793220 0.162021040 0.001953910 0.159787700 0.412011210 0.001954340 0.743134500 0.745329080 0.080162960 0.743132290 0.495329830 0.080164840 0.493106510 0.745385590 0.080169510 0.993222200 0.495365140 0.080191010 0.493116670 0.995318840 0.080171070 0.243139220 0.245381400 0.080179950 0.243161590 0.995330500 0.080144780 0.993194070 0.245373930 0.080168300 0.493012210 0.495403880 0.080200840 0.243106520 0.745250970 0.080200460 0.243067390 0.495389530 0.080245590 0.993248880 0.745193330 0.080208250 0.743114650 0.245355420 0.080157430 0.743142020 0.995309240 0.080167930 0.493034380 0.245373710 0.080186100 0.993221250 0.995159250 0.080198860 0.326785930 0.328261650 0.158197450 0.077095150 0.577956190 0.158246350 0.076918980 0.328166790 0.157879410 0.826758620 0.577644090 0.157641450 0.576906990 0.078173050 0.157711910 0.576744100 0.827812460 0.157740240 0.326657920 0.077933930 0.157686100 0.826604580 0.828130130 0.157665020 0.576834220 0.577605500 0.157762530 0.576692880 0.328238580 0.157756160 0.326387850 0.578172540 0.158304220 0.826786910 0.327751720 0.157750250 0.326650590 0.827968180 0.157714870 0.076426040 0.078054200 0.157614120 0.077030990 0.827341560 0.158118490 0.826707960 0.078296890 0.157667540 0.412825980 0.409018470 0.237307070 0.411169370 0.159020920 0.236880610 0.160212360 0.408694940 0.237180300 0.660791770 0.160016750 0.237298830 0.159541320 0.661555360 0.237601240 0.908928010 0.911853450 0.236806920 0.908001450 0.661246910 0.236556350 0.659983400 0.910528850 0.237018680 0.160523460 0.159555050 0.236894820 0.909791200 0.410199910 0.236946580 0.910602650 0.160350240 0.237120480 0.661146500 0.410077200 0.237654430 0.410634410 0.910129170 0.237048440 0.411932530 0.660948990 0.237223900 0.160797350 0.911284420 0.236946830 0.660343020 0.660405980 0.237135510 0.592400700 0.340710620 0.318333360 0.448745930 0.571859220 0.310322940 0.252167560 0.511394630 0.324929560 0.131881210 0.660643080 0.324512060 0.445010790 0.557825010 0.341058260 0.149491500 0.565686760 0.313278870 0.622271270 0.362085160 0.365575720 0.316939980 0.482169610 0.369049230 0.475249530 0.453815540 0.385558970 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.65978388 0.66203741 0.00194417 0.40978178 0.91205045 0.00193527 0.40980923 0.66202197 0.00195959 0.15979287 0.91205992 0.00195151 0.90977983 0.41201364 0.00194939 0.90978826 0.16203593 0.00193798 0.65981372 0.41202629 0.00193900 0.15977871 0.16201551 0.00193101 0.90977697 0.91205589 0.00195857 0.90977035 0.66203438 0.00195339 0.65976664 0.91203446 0.00195366 0.15978901 0.66203070 0.00194375 0.65981001 0.16202001 0.00194036 0.40981474 0.41201724 0.00196150 0.40979322 0.16202104 0.00195391 0.15978770 0.41201121 0.00195434 0.74313450 0.74532908 0.08016296 0.74313229 0.49532983 0.08016484 0.49310651 0.74538559 0.08016951 0.99322220 0.49536514 0.08019101 0.49311667 0.99531884 0.08017107 0.24313922 0.24538140 0.08017995 0.24316159 0.99533050 0.08014478 0.99319407 0.24537393 0.08016830 0.49301221 0.49540388 0.08020084 0.24310652 0.74525097 0.08020046 0.24306739 0.49538953 0.08024559 0.99324888 0.74519333 0.08020825 0.74311465 0.24535542 0.08015743 0.74314202 0.99530924 0.08016793 0.49303438 0.24537371 0.08018610 0.99322125 0.99515925 0.08019886 0.32678593 0.32826165 0.15819745 0.07709515 0.57795619 0.15824635 0.07691898 0.32816679 0.15787941 0.82675862 0.57764409 0.15764145 0.57690699 0.07817305 0.15771191 0.57674410 0.82781246 0.15774024 0.32665792 0.07793393 0.15768610 0.82660458 0.82813013 0.15766502 0.57683422 0.57760550 0.15776253 0.57669288 0.32823858 0.15775616 0.32638785 0.57817254 0.15830422 0.82678691 0.32775172 0.15775025 0.32665059 0.82796818 0.15771487 0.07642604 0.07805420 0.15761412 0.07703099 0.82734156 0.15811849 0.82670796 0.07829689 0.15766754 0.41282598 0.40901847 0.23730707 0.41116937 0.15902092 0.23688061 0.16021236 0.40869494 0.23718030 0.66079177 0.16001675 0.23729883 0.15954132 0.66155536 0.23760124 0.90892801 0.91185345 0.23680692 0.90800145 0.66124691 0.23655635 0.65998340 0.91052885 0.23701868 0.16052346 0.15955505 0.23689482 0.90979120 0.41019991 0.23694658 0.91060265 0.16035024 0.23712048 0.66114650 0.41007720 0.23765443 0.41063441 0.91012917 0.23704844 0.41193253 0.66094899 0.23722390 0.16079735 0.91128442 0.23694683 0.66034302 0.66040598 0.23713551 0.59240070 0.34071062 0.31833336 0.44874593 0.57185922 0.31032294 0.25216756 0.51139463 0.32492956 0.13188121 0.66064308 0.32451206 0.44501079 0.55782501 0.34105826 0.14949150 0.56568676 0.31327887 0.62227127 0.36208516 0.36557572 0.31693998 0.48216961 0.36904923 0.47524953 0.45381554 0.38555897 position of ions in cartesian coordinates (Angst): 10.98492764 6.35657615 0.05648283 9.59911420 8.75708540 0.05622426 8.21339842 6.35642790 0.05693082 6.82756496 8.75717633 0.05669607 12.37061342 3.95596388 0.05663448 10.98496821 1.55579385 0.05630299 9.59933459 3.95608533 0.05633263 2.66957508 1.55559778 0.05610050 15.14254039 8.75713764 0.05690118 13.75648552 6.35654706 0.05675069 12.37058238 8.75693187 0.05675854 5.44149795 6.35651172 0.05647063 8.21339641 1.55564099 0.05637214 6.82757105 3.95599844 0.05698631 5.44149129 1.55565088 0.05676580 4.05551315 3.95594054 0.05677829 12.37075064 7.15630414 2.32892739 10.98486806 4.75592729 2.32898200 9.59902890 7.15684672 2.32911768 13.75778531 4.75626632 2.32974231 10.98463375 9.55658986 2.32916300 4.05591917 2.35603839 2.32942099 8.21347173 9.55670182 2.32839921 12.37165993 2.35596667 2.32908253 8.21222256 4.75663828 2.33002789 6.82655807 7.15555416 2.33001685 5.44103010 4.75650050 2.33132799 15.14299092 7.15500073 2.33024317 9.59895211 2.35578894 2.32876673 13.75658627 9.55649769 2.32907178 6.82643887 2.35596456 2.32959966 16.52835790 9.55505755 2.32997037 5.44274421 3.15181611 4.59601758 4.05861675 5.54926727 4.59743824 2.67196879 3.15090531 4.58677775 12.36832961 5.54627064 4.57986444 6.82945769 0.75058137 4.58191147 10.98323953 7.94827129 4.58273453 4.05364604 0.74828545 4.58116163 13.75517836 7.95132141 4.58054921 9.59722918 5.54590011 4.58338211 8.21330937 3.15159460 4.58319704 6.82369899 5.55134457 4.59911951 10.98337767 3.14692000 4.58302534 8.21134134 7.94976644 4.58199747 1.28001724 0.74944023 4.57907044 5.44036048 7.94374993 4.59372360 9.59966224 0.75177042 4.58062242 6.84433284 3.92720564 6.89434290 5.44011752 1.52684512 6.88195321 4.04183774 3.92409926 6.89065992 8.21317612 1.53640662 6.89410351 5.43611682 6.35194773 6.90288925 15.13200584 8.75519390 6.87981233 13.73250861 6.34898614 6.87253267 12.36463931 8.74247571 6.88596447 2.66419262 1.53197359 6.88236604 12.36068516 3.93854928 6.88386979 10.98465273 1.53960863 6.88892201 9.60330631 3.93737108 6.90443454 9.59791670 8.73863816 6.88682907 8.23099122 6.34612565 6.89192661 6.83440259 8.74973034 6.88387706 10.98208302 6.34091192 6.88935867 8.45659849 3.27134535 9.24835210 8.14527307 5.49072700 9.01563008 5.63064622 4.91017405 9.43998763 5.12439480 6.34318844 9.42785824 8.02606402 5.35597702 9.90856527 4.79325279 5.43146190 9.10150697 8.90625915 3.47657377 10.62085664 6.18676408 4.62956896 10.72177048 7.78474668 4.35732633 11.20141826 -------------------------------------------------------------------------------------------------------- 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 4594 (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) : 0.4230533E+04 (-0.2538550E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14338.391102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010876 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321354 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406439.51851517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16147662 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00021788 eigenvalues EBANDS = 2483.91727536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.53316169 eV energy without entropy = 4230.53337956 energy(sigma->0) = 4230.53323431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4330258E+04 (-0.3926856E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14338.391102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010876 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321354 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406439.51851517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16147662 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00186213 eigenvalues EBANDS = -1846.33877392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.72453184 eV energy without entropy = -99.72266971 energy(sigma->0) = -99.72391113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3238479E+03 (-0.3025148E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14338.391102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010876 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321354 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406439.51851517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16147662 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01678925 eigenvalues EBANDS = -2170.20530712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.57241366 eV energy without entropy = -423.58920291 energy(sigma->0) = -423.57801007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8802586E+01 (-0.8680347E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14338.391102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010876 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321354 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406439.51851517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16147662 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01533775 eigenvalues EBANDS = -2179.00644179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.37499983 eV energy without entropy = -432.39033758 energy(sigma->0) = -432.38011242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.2920920E+00 (-0.2912766E+00) number of electron 674.0000010 magnetization 69.8866395 augmentation part 188.1632097 magnetization 53.4026242 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14338.391102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98161E+01 rms(broyden)= 0.98157E+01 rms(prec ) = 0.99009E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66321354 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406439.51851517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16147662 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01567991 eigenvalues EBANDS = -2179.29887593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.66709181 eV energy without entropy = -432.68277172 energy(sigma->0) = -432.67231845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9682 total energy-change (2. order) : 0.3045894E+02 (-0.1054281E+02) number of electron 674.0000011 magnetization 68.1405790 augmentation part 200.6573107 magnetization 52.3576464 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 1.392973 electrons x Angstroem Tr[quadrupol] -14323.922541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.056767 eV added-field ion interaction 2.980635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84286E+01 rms(broyden)= 0.84274E+01 rms(prec ) = 0.96312E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6936 0.6936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.57620588 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405559.38021185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90268472 PAW double counting = 51904.31503362 -50196.67435598 entropy T*S EENTRO = -0.01844014 eigenvalues EBANDS = -2945.38707284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.20815106 eV energy without entropy = -402.18971092 energy(sigma->0) = -402.20200434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) :-0.4876595E+03 (-0.4624974E+02) number of electron 674.0000009 magnetization 66.8831910 augmentation part 180.8212672 magnetization 52.2727549 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -7.491263 electrons x Angstroem Tr[quadrupol] -14334.498773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.641794 eV added-field ion interaction -284.243982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16655E+02 rms(broyden)= 0.16654E+02 rms(prec ) = 0.22599E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4360 0.7925 0.0795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1067.76656199 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406329.27854616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.64952543 PAW double counting = 54302.51067994 -52613.32966102 entropy T*S EENTRO = -0.00416120 eigenvalues EBANDS = -2347.64002630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -889.86762181 eV energy without entropy = -889.86346061 energy(sigma->0) = -889.86623475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9976 total energy-change (2. order) : 0.4032243E+03 (-0.8246881E+01) number of electron 674.0000011 magnetization 63.4007079 augmentation part 193.2813745 magnetization 51.4596206 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.963748 electrons x Angstroem Tr[quadrupol] -14342.664886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027173 eV added-field ion interaction -27.941465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93718E+01 rms(broyden)= 0.93715E+01 rms(prec ) = 0.10627E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5348 1.1850 0.2711 0.1484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.68370022 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406310.56579599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.65094298 PAW double counting = 55869.95587842 -54200.44959414 entropy T*S EENTRO = -0.00024863 eigenvalues EBANDS = -2200.37617849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -486.64329012 eV energy without entropy = -486.64304149 energy(sigma->0) = -486.64320724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10352 total energy-change (2. order) :-0.7249566E+02 (-0.7814201E+01) number of electron 674.0000010 magnetization 59.9059361 augmentation part 195.8119326 magnetization 44.7958775 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -3.623240 electrons x Angstroem Tr[quadrupol] -14323.584602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.384063 eV added-field ion interaction -126.667626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10712E+02 rms(broyden)= 0.10712E+02 rms(prec ) = 0.15054E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7128 1.8969 0.5677 0.2825 0.1043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1226.60064805 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405695.45522195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.77623998 PAW double counting = 59466.44281527 -57832.89042656 entropy T*S EENTRO = -0.01186073 eigenvalues EBANDS = -2760.05914603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.13894645 eV energy without entropy = -559.12708572 energy(sigma->0) = -559.13499287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10551 total energy-change (2. order) : 0.1655998E+03 (-0.5337508E+01) number of electron 674.0000011 magnetization 58.5317100 augmentation part 198.5908972 magnetization 45.1103389 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -4.039390 electrons x Angstroem Tr[quadrupol] -14369.375498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.477354 eV added-field ion interaction -177.372335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49012E+01 rms(broyden)= 0.49009E+01 rms(prec ) = 0.67268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6648 1.8243 0.5657 0.5657 0.2619 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1175.80264922 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406664.19626773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.10485007 PAW double counting = 62317.94043264 -60697.71937855 entropy T*S EENTRO = -0.02277654 eigenvalues EBANDS = -1567.90665593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.53914130 eV energy without entropy = -393.51636476 energy(sigma->0) = -393.53154912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10373 total energy-change (2. order) : 0.2438818E+02 (-0.2131825E+01) number of electron 674.0000011 magnetization 57.2770842 augmentation part 199.4738227 magnetization 39.6022130 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -3.473722 electrons x Angstroem Tr[quadrupol] -14374.150292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.353020 eV added-field ion interaction -162.897814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30784E+01 rms(broyden)= 0.30782E+01 rms(prec ) = 0.33441E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6473 1.9091 0.6327 0.6327 0.1063 0.3663 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1190.40150465 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406700.36340333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.90978725 PAW double counting = 61909.53108857 -60285.31996623 entropy T*S EENTRO = 0.01291493 eigenvalues EBANDS = -1527.78089717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.15096582 eV energy without entropy = -369.16388075 energy(sigma->0) = -369.15527079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10351 total energy-change (2. order) : 0.4152111E+01 (-0.9623492E+00) number of electron 674.0000011 magnetization 56.0921448 augmentation part 201.2815936 magnetization 40.0494970 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.580913 electrons x Angstroem Tr[quadrupol] -14364.298132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.073118 eV added-field ion interaction -69.418961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23063E+01 rms(broyden)= 0.23058E+01 rms(prec ) = 0.27041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6396 2.0359 0.5926 0.5926 0.5217 0.1063 0.2627 0.3657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.16025869 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406405.50093590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.39870997 PAW double counting = 61958.10332289 -60339.04669767 entropy T*S EENTRO = -0.00247311 eigenvalues EBANDS = -1903.56904528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.99885489 eV energy without entropy = -364.99638178 energy(sigma->0) = -364.99803052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) : 0.6693292E+00 (-0.4679051E+00) number of electron 674.0000011 magnetization 55.1825884 augmentation part 201.1712821 magnetization 39.2201089 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.076713 electrons x Angstroem Tr[quadrupol] -14359.493784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033916 eV added-field ion interaction -47.279193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16373E+01 rms(broyden)= 0.16372E+01 rms(prec ) = 0.17543E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6141 2.0370 0.6672 0.6672 0.1063 0.4340 0.4340 0.2507 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.33922858 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406317.76665850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36961958 PAW double counting = 62120.72064318 -60503.96390741 entropy T*S EENTRO = -0.01552265 eigenvalues EBANDS = -2008.47093396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.32952567 eV energy without entropy = -364.31400302 energy(sigma->0) = -364.32435145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10286 total energy-change (2. order) :-0.2121579E+01 (-0.1970532E+00) number of electron 674.0000011 magnetization 54.1660605 augmentation part 201.0311915 magnetization 38.0732033 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.729077 electrons x Angstroem Tr[quadrupol] -14355.854471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015551 eV added-field ion interaction -27.663646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14634E+01 rms(broyden)= 0.14634E+01 rms(prec ) = 0.15452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6016 2.0099 0.7280 0.7280 0.4849 0.4849 0.1063 0.3587 0.2571 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.97314118 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406251.80425782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.29417686 PAW double counting = 62016.20834318 -60398.96662628 entropy T*S EENTRO = -0.00814273 eigenvalues EBANDS = -2094.60574503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.45110512 eV energy without entropy = -366.44296240 energy(sigma->0) = -366.44839088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) :-0.3967350E+01 (-0.1182688E+00) number of electron 674.0000011 magnetization 51.4265097 augmentation part 200.9797023 magnetization 35.2596954 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.297039 electrons x Angstroem Tr[quadrupol] -14351.716712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002581 eV added-field ion interaction -11.270656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13256E+01 rms(broyden)= 0.13256E+01 rms(prec ) = 0.15055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 1.9412 1.0558 1.0558 0.6264 0.6264 0.4862 0.1063 0.3507 0.2588 0.2145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.37910084 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406168.34340508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.42638733 PAW double counting = 61792.49840996 -60173.88812305 entropy T*S EENTRO = -0.00065576 eigenvalues EBANDS = -2196.94817506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.41845530 eV energy without entropy = -370.41779954 energy(sigma->0) = -370.41823671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11651 total energy-change (2. order) :-0.9291879E+01 (-0.2793032E+00) number of electron 674.0000011 magnetization 49.9245710 augmentation part 201.2960853 magnetization 34.8085145 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.614108 electrons x Angstroem Tr[quadrupol] -14341.740633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011033 eV added-field ion interaction 12.307705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16074E+01 rms(broyden)= 0.16041E+01 rms(prec ) = 0.19495E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6697 1.9420 1.1005 1.1005 0.8408 0.6090 0.6090 0.1063 0.3062 0.3062 0.2446 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.94900968 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405980.34544895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.17520647 PAW double counting = 61523.32627766 -59903.78693313 entropy T*S EENTRO = -0.00442387 eigenvalues EBANDS = -2412.48202775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.71033438 eV energy without entropy = -379.70591051 energy(sigma->0) = -379.70885976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10330 total energy-change (2. order) : 0.7020105E+00 (-0.1004557E+00) number of electron 674.0000011 magnetization 46.6323555 augmentation part 200.6731056 magnetization 31.2508643 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.601663 electrons x Angstroem Tr[quadrupol] -14340.599869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010590 eV added-field ion interaction 31.804861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90123E+00 rms(broyden)= 0.89722E+00 rms(prec ) = 0.10472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6898 1.9207 1.9207 0.7106 0.7106 0.6953 0.6953 0.1063 0.4021 0.4021 0.2667 0.2428 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.44660804 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405955.40124624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.24836895 PAW double counting = 61519.89186562 -59900.28951622 entropy T*S EENTRO = 0.00603835 eigenvalues EBANDS = -2456.36844790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.00832388 eV energy without entropy = -379.01436223 energy(sigma->0) = -379.01033666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12182 total energy-change (2. order) :-0.9610424E+01 (-0.2549031E+00) number of electron 674.0000011 magnetization 46.0358120 augmentation part 201.0201005 magnetization 32.3378843 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.174161 electrons x Angstroem Tr[quadrupol] -14331.681704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040333 eV added-field ion interaction 69.074520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14262E+01 rms(broyden)= 0.14236E+01 rms(prec ) = 0.15541E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6613 1.9550 1.9550 0.7627 0.7627 0.6492 0.6492 0.4411 0.4411 0.1063 0.2663 0.2507 0.2066 0.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.68652439 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405781.10841332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.76663982 PAW double counting = 61400.52272127 -59781.42195597 entropy T*S EENTRO = -0.01278100 eigenvalues EBANDS = -2670.50948828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.61874756 eV energy without entropy = -388.60596656 energy(sigma->0) = -388.61448723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) : 0.3419870E+01 (-0.2320835E-01) number of electron 674.0000011 magnetization 44.7066342 augmentation part 200.9461549 magnetization 31.2493323 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.087328 electrons x Angstroem Tr[quadrupol] -14331.828678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034588 eV added-field ion interaction 67.210447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13424E+01 rms(broyden)= 0.13423E+01 rms(prec ) = 0.14696E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6729 2.0632 2.0632 0.8237 0.8237 0.6296 0.6296 0.4552 0.4552 0.1063 0.3204 0.3204 0.2795 0.2456 0.2046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.82819620 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405789.30463985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.63504178 PAW double counting = 61369.49519315 -59749.93808331 entropy T*S EENTRO = -0.01557872 eigenvalues EBANDS = -2660.35701264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.19887787 eV energy without entropy = -385.18329915 energy(sigma->0) = -385.19368496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10926 total energy-change (2. order) :-0.1009548E+01 (-0.3455869E-01) number of electron 674.0000011 magnetization 42.8593426 augmentation part 200.8171972 magnetization 29.5764329 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.043226 electrons x Angstroem Tr[quadrupol] -14331.545692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031839 eV added-field ion interaction 67.596984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12797E+01 rms(broyden)= 0.12796E+01 rms(prec ) = 0.14131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6997 2.1555 2.1555 0.9710 0.9710 0.6649 0.6649 0.5669 0.5669 0.1063 0.3589 0.3589 0.2625 0.2444 0.2444 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.21748264 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405794.13652071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.74983478 PAW double counting = 61314.19652089 -59694.11086923 entropy T*S EENTRO = -0.01270832 eigenvalues EBANDS = -2656.57017171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.20842615 eV energy without entropy = -386.19571783 energy(sigma->0) = -386.20419004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11774 total energy-change (2. order) :-0.2413662E+01 (-0.5598014E-01) number of electron 674.0000011 magnetization 41.7345017 augmentation part 200.2913620 magnetization 28.6186504 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.892585 electrons x Angstroem Tr[quadrupol] -14332.761950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023308 eV added-field ion interaction 60.499217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74742E+00 rms(broyden)= 0.74192E+00 rms(prec ) = 0.83684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6999 2.2206 2.2206 1.0649 1.0649 0.6874 0.6874 0.5989 0.5989 0.1063 0.3539 0.3539 0.2838 0.2838 0.2526 0.2167 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.12824680 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405834.70790841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.70619353 PAW double counting = 61236.62632824 -59615.49659547 entropy T*S EENTRO = -0.00812705 eigenvalues EBANDS = -2610.32823136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.62208820 eV energy without entropy = -388.61396115 energy(sigma->0) = -388.61937919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11217 total energy-change (2. order) :-0.3692263E+01 (-0.2772956E-01) number of electron 674.0000011 magnetization 39.3809118 augmentation part 200.2728729 magnetization 26.6494695 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.909868 electrons x Angstroem Tr[quadrupol] -14332.457947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024220 eV added-field ion interaction 56.241219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64718E+00 rms(broyden)= 0.64697E+00 rms(prec ) = 0.71381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 2.2868 2.2868 1.1994 1.1994 0.7302 0.7302 0.6400 0.6400 0.4427 0.4427 0.1063 0.3185 0.3185 0.2687 0.2483 0.2037 0.2183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.86933728 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405838.26761098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.42994130 PAW double counting = 61172.42945876 -59550.68906030 entropy T*S EENTRO = -0.01158202 eigenvalues EBANDS = -2603.53284114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.31435157 eV energy without entropy = -392.30276955 energy(sigma->0) = -392.31049090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12156 total energy-change (2. order) :-0.2527155E+01 (-0.5260153E-01) number of electron 674.0000011 magnetization 35.7629121 augmentation part 200.2691750 magnetization 23.8551742 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.880020 electrons x Angstroem Tr[quadrupol] -14332.571880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022657 eV added-field ion interaction 51.770596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60555E+00 rms(broyden)= 0.60550E+00 rms(prec ) = 0.65107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7521 2.4510 2.4510 1.2722 1.2722 0.8836 0.8836 0.6204 0.6204 0.5269 0.5269 0.1063 0.3633 0.3633 0.2731 0.2731 0.2436 0.2039 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.40027699 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405849.59488142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.64597380 PAW double counting = 61108.82491639 -59486.43278474 entropy T*S EENTRO = -0.01176082 eigenvalues EBANDS = -2589.13125251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.84150679 eV energy without entropy = -394.82974598 energy(sigma->0) = -394.83758652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13045 total energy-change (2. order) :-0.3795498E+01 (-0.1028058E+00) number of electron 674.0000011 magnetization 32.6487374 augmentation part 200.1497687 magnetization 22.0180581 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.757040 electrons x Angstroem Tr[quadrupol] -14333.858601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016767 eV added-field ion interaction 42.277067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52163E+00 rms(broyden)= 0.52159E+00 rms(prec ) = 0.53544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7904 3.3531 2.1416 1.4382 1.4382 0.9715 0.9715 0.6080 0.6080 0.6321 0.4429 0.4429 0.1063 0.3778 0.2915 0.2915 0.2559 0.2429 0.2031 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.91263788 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405887.32291923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.80096911 PAW double counting = 61068.76123692 -59445.75665737 entropy T*S EENTRO = -0.01496598 eigenvalues EBANDS = -2543.47531171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.63700486 eV energy without entropy = -398.62203888 energy(sigma->0) = -398.63201620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12488 total energy-change (2. order) :-0.2928728E+01 (-0.6387410E-01) number of electron 674.0000011 magnetization 31.0854544 augmentation part 200.2676143 magnetization 21.1438174 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.729253 electrons x Angstroem Tr[quadrupol] -14334.382179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015558 eV added-field ion interaction 38.549463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79215E+00 rms(broyden)= 0.79036E+00 rms(prec ) = 0.83202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7733 3.5668 2.1708 1.4851 1.4851 0.9614 0.9614 0.6078 0.6078 0.6003 0.4473 0.4473 0.4148 0.1063 0.2917 0.2917 0.2634 0.2456 0.2026 0.2018 0.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.18624256 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405897.98587986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.64705287 PAW double counting = 61038.17155692 -59414.99709279 entropy T*S EENTRO = -0.01621726 eigenvalues EBANDS = -2530.02940112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.56573316 eV energy without entropy = -401.54951591 energy(sigma->0) = -401.56032741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11638 total energy-change (2. order) :-0.4622970E+00 (-0.2770855E-01) number of electron 674.0000011 magnetization 31.0169465 augmentation part 200.2587117 magnetization 21.5027402 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.695000 electrons x Angstroem Tr[quadrupol] -14334.841715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014131 eV added-field ion interaction 36.738815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83638E+00 rms(broyden)= 0.83599E+00 rms(prec ) = 0.88552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7480 3.5825 2.1632 1.4858 1.4858 0.9668 0.9668 0.6100 0.6100 0.6096 0.4543 0.4543 0.4116 0.1063 0.2933 0.2933 0.2651 0.2461 0.2026 0.2026 0.1644 0.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.37702185 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405904.44007009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.65478488 PAW double counting = 60999.78422387 -59376.34178972 entropy T*S EENTRO = -0.02054717 eigenvalues EBANDS = -2522.49965929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.02803015 eV energy without entropy = -402.00748298 energy(sigma->0) = -402.02118109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) : 0.4954521E+00 (-0.1754672E-02) number of electron 674.0000011 magnetization 29.4006896 augmentation part 200.2544980 magnetization 19.9199658 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.685688 electrons x Angstroem Tr[quadrupol] -14334.946654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013755 eV added-field ion interaction 36.246562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82683E+00 rms(broyden)= 0.82681E+00 rms(prec ) = 0.87670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7665 3.6658 2.1339 1.5437 1.5437 0.9302 0.9302 0.6293 0.6293 0.5968 0.5968 0.6052 0.4307 0.4307 0.3964 0.1063 0.2950 0.2950 0.2658 0.2453 0.2032 0.2032 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.88514437 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405906.14984922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.16381778 PAW double counting = 61000.13156102 -59376.69566360 entropy T*S EENTRO = -0.02085531 eigenvalues EBANDS = -2520.30473858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.53257801 eV energy without entropy = -401.51172270 energy(sigma->0) = -401.52562624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13944 total energy-change (2. order) :-0.1872243E+01 (-0.4024124E-01) number of electron 674.0000011 magnetization 24.2886128 augmentation part 200.2544595 magnetization 15.6359248 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.567477 electrons x Angstroem Tr[quadrupol] -14336.429167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009421 eV added-field ion interaction 29.997727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74529E+00 rms(broyden)= 0.74526E+00 rms(prec ) = 0.79805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8422 4.7029 2.1281 1.7351 1.7351 1.0868 1.0868 0.8544 0.8544 0.6121 0.6121 0.4769 0.4769 0.4568 0.4568 0.1063 0.3142 0.3142 0.2636 0.2636 0.2427 0.2031 0.2012 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.64064371 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405923.67058239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.61082999 PAW double counting = 61041.21880722 -59418.38182666 entropy T*S EENTRO = -0.02678739 eigenvalues EBANDS = -2496.25391067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.40482068 eV energy without entropy = -403.37803329 energy(sigma->0) = -403.39589155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15903 total energy-change (2. order) :-0.3353192E+01 (-0.1481951E+00) number of electron 674.0000011 magnetization 22.9806140 augmentation part 200.1697710 magnetization 16.9322005 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.235784 electrons x Angstroem Tr[quadrupol] -14340.015783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001626 eV added-field ion interaction 11.056921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75427E+00 rms(broyden)= 0.75422E+00 rms(prec ) = 0.80073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8274 4.9385 2.1431 1.7680 1.7680 1.1149 1.1149 0.8246 0.8246 0.6119 0.6119 0.4781 0.4781 0.4550 0.4550 0.1063 0.3066 0.3066 0.2630 0.2630 0.2407 0.2062 0.2062 0.1961 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.70763187 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405981.39965352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44104342 PAW double counting = 61038.16774567 -59415.54352432 entropy T*S EENTRO = -0.02666592 eigenvalues EBANDS = -2419.56259555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.75801284 eV energy without entropy = -406.73134691 energy(sigma->0) = -406.74912420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11920 total energy-change (2. order) :-0.4546401E+00 (-0.7740875E-02) number of electron 674.0000011 magnetization 24.0385424 augmentation part 200.1241938 magnetization 18.6315726 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.186959 electrons x Angstroem Tr[quadrupol] -14341.083218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001023 eV added-field ion interaction 14.345472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74653E+00 rms(broyden)= 0.74653E+00 rms(prec ) = 0.79529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8108 4.9108 2.1380 1.7598 1.7598 1.1011 1.1011 0.8499 0.8499 0.6172 0.6172 0.3196 0.4937 0.4937 0.4552 0.4552 0.1063 0.3181 0.3181 0.2675 0.2675 0.2415 0.2415 0.2042 0.1992 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.99678749 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405995.88637580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94409430 PAW double counting = 61017.88391775 -59395.12503855 entropy T*S EENTRO = -0.02128987 eigenvalues EBANDS = -2408.46275376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.21265291 eV energy without entropy = -407.19136304 energy(sigma->0) = -407.20555629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10989 total energy-change (2. order) : 0.4805140E+00 (-0.3567998E-02) number of electron 674.0000011 magnetization 26.0688876 augmentation part 200.1604979 magnetization 20.0108592 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.238480 electrons x Angstroem Tr[quadrupol] -14340.324331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001664 eV added-field ion interaction 14.029502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76070E+00 rms(broyden)= 0.76070E+00 rms(prec ) = 0.81269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8379 4.9425 2.1144 1.6800 1.6800 1.4109 1.1164 1.1164 0.8731 0.8731 0.6312 0.6312 0.5289 0.5289 0.4748 0.4748 0.1063 0.3494 0.3494 0.2929 0.2722 0.2722 0.2477 0.2302 0.2039 0.1994 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.68017588 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405983.50043776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.55669404 PAW double counting = 61028.73226186 -59406.02690929 entropy T*S EENTRO = -0.02734016 eigenvalues EBANDS = -2420.60458900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.73213890 eV energy without entropy = -406.70479874 energy(sigma->0) = -406.72302551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12199 total energy-change (2. order) : 0.5678561E+00 (-0.8273586E-02) number of electron 674.0000011 magnetization 29.6640275 augmentation part 200.1920169 magnetization 22.3726391 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.320529 electrons x Angstroem Tr[quadrupol] -14339.385487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003006 eV added-field ion interaction 15.987331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79168E+00 rms(broyden)= 0.79167E+00 rms(prec ) = 0.85653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8747 4.9978 2.9059 2.0561 1.5621 1.5621 1.1870 1.1870 0.8574 0.8574 0.6463 0.6463 0.5839 0.5839 0.5051 0.5051 0.1063 0.3675 0.3675 0.3146 0.2749 0.2749 0.2498 0.2346 0.2037 0.2011 0.1854 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.63666263 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405970.37328328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37008891 PAW double counting = 61045.33909398 -59422.61232178 entropy T*S EENTRO = -0.02952653 eigenvalues EBANDS = -2435.95300231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.16428285 eV energy without entropy = -406.13475632 energy(sigma->0) = -406.15444067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13417 total energy-change (2. order) : 0.8722548E+00 (-0.1335325E-01) number of electron 674.0000011 magnetization 33.3657869 augmentation part 200.2210762 magnetization 24.1862060 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.436791 electrons x Angstroem Tr[quadrupol] -14338.153185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005582 eV added-field ion interaction 20.482995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81652E+00 rms(broyden)= 0.81652E+00 rms(prec ) = 0.89017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 4.8463 4.2884 2.0240 1.5471 1.5471 1.2350 1.2350 0.8372 0.8372 0.6586 0.6586 0.6110 0.6110 0.5852 0.4080 0.4080 0.4143 0.1063 0.3119 0.3119 0.2713 0.2540 0.2447 0.2447 0.2039 0.1997 0.1854 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.12975136 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405954.42244768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55731633 PAW double counting = 61085.58856527 -59462.95256574 entropy T*S EENTRO = -0.01730689 eigenvalues EBANDS = -2456.63334623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.29202806 eV energy without entropy = -405.27472117 energy(sigma->0) = -405.28625910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12773 total energy-change (2. order) : 0.7586024E+00 (-0.1005989E-01) number of electron 674.0000011 magnetization 28.5864904 augmentation part 200.2368081 magnetization 18.1776538 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.541982 electrons x Angstroem Tr[quadrupol] -14336.980862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008594 eV added-field ion interaction 23.798787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87629E+00 rms(broyden)= 0.87628E+00 rms(prec ) = 0.95213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 5.6824 2.0394 1.6347 1.6347 1.4160 1.4160 1.1412 1.1412 0.8531 0.8531 0.6441 0.6441 0.6689 0.5939 0.5939 0.4150 0.4150 0.1063 0.3810 0.3242 0.3242 0.2724 0.2613 0.2487 0.2384 0.2039 0.1997 0.1855 0.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.44253095 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405938.46078302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.58829596 PAW double counting = 61132.04271950 -59509.64761154 entropy T*S EENTRO = -0.00727448 eigenvalues EBANDS = -2475.94930857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.53342569 eV energy without entropy = -404.52615121 energy(sigma->0) = -404.53100086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12654 total energy-change (2. order) :-0.1365560E+01 (-0.1407889E-01) number of electron 674.0000011 magnetization 22.5391073 augmentation part 200.2147006 magnetization 13.7472570 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.404385 electrons x Angstroem Tr[quadrupol] -14338.313363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004784 eV added-field ion interaction 17.756835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78664E+00 rms(broyden)= 0.78664E+00 rms(prec ) = 0.84605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 7.5909 1.9650 1.9650 2.0761 1.6692 1.6692 1.1275 1.1275 0.8733 0.8733 0.6946 0.6946 0.6365 0.6365 0.6060 0.4651 0.4651 0.1063 0.3628 0.3628 0.3130 0.3130 0.2665 0.2665 0.2477 0.2363 0.2039 0.1995 0.1856 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.40438892 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405955.79896810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79377965 PAW double counting = 61089.95399963 -59467.51670093 entropy T*S EENTRO = -0.02078601 eigenvalues EBANDS = -2452.17270422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.89898555 eV energy without entropy = -405.87819954 energy(sigma->0) = -405.89205688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14894 total energy-change (2. order) :-0.1420863E+01 (-0.4300397E-01) number of electron 674.0000011 magnetization 13.6516000 augmentation part 200.1212490 magnetization 7.8051828 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.138196 electrons x Angstroem Tr[quadrupol] -14341.384484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000559 eV added-field ion interaction 10.603896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75381E+00 rms(broyden)= 0.75378E+00 rms(prec ) = 0.79714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0455 10.4444 2.2592 2.2592 2.1013 1.7508 1.7508 1.0807 1.0807 0.9104 0.9104 0.7814 0.7814 0.6287 0.6287 0.4893 0.4893 0.4825 0.1063 0.3774 0.3580 0.3580 0.3414 0.2712 0.2712 0.2485 0.2403 0.2403 0.2039 0.1994 0.1856 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.25567467 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406000.81955028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81097111 PAW double counting = 61049.86399918 -59427.35040727 entropy T*S EENTRO = -0.02571334 eigenvalues EBANDS = -2399.51282765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.31984807 eV energy without entropy = -407.29413473 energy(sigma->0) = -407.31127696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15315 total energy-change (2. order) :-0.1203729E+01 (-0.4739361E-01) number of electron 674.0000011 magnetization 7.1377074 augmentation part 199.8226255 magnetization 5.0703493 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.185569 electrons x Angstroem Tr[quadrupol] -14344.575140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001007 eV added-field ion interaction -15.899870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79852E+00 rms(broyden)= 0.79594E+00 rms(prec ) = 0.81359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0942 12.4855 2.4412 2.4412 2.0595 1.7197 1.7197 1.0560 1.0560 0.9416 0.9416 0.7820 0.7820 0.6275 0.6275 0.5135 0.5135 0.4652 0.4652 0.1063 0.3496 0.3496 0.3347 0.2793 0.2793 0.2564 0.2482 0.2362 0.2039 0.1994 0.1854 0.1786 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.75146042 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406052.82062984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53284748 PAW double counting = 60992.26023535 -59369.71752753 entropy T*S EENTRO = 0.01356253 eigenvalues EBANDS = -2321.00153051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.52357659 eV energy without entropy = -408.53713912 energy(sigma->0) = -408.52809743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14047 total energy-change (2. order) :-0.1090784E+01 (-0.1856019E-01) number of electron 674.0000011 magnetization 6.1594094 augmentation part 199.8568359 magnetization 4.9715862 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.344124 electrons x Angstroem Tr[quadrupol] -14346.180193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003464 eV added-field ion interaction -29.485120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51915E+00 rms(broyden)= 0.51887E+00 rms(prec ) = 0.53125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 12.7503 2.4418 2.4418 2.0283 1.7238 1.7238 1.0595 1.0595 0.9424 0.9424 0.7783 0.7783 0.6267 0.6267 0.5090 0.5090 0.4729 0.4729 0.1063 0.3463 0.3463 0.3413 0.2789 0.2789 0.2533 0.2482 0.2369 0.2039 0.1994 0.1855 0.1783 0.1555 0.1555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.16375324 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406073.38603910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56352649 PAW double counting = 60954.36176363 -59331.92909522 entropy T*S EENTRO = 0.00951757 eigenvalues EBANDS = -2286.85579309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61436096 eV energy without entropy = -409.62387852 energy(sigma->0) = -409.61753348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10647 total energy-change (2. order) :-0.2764528E+00 (-0.1593065E-02) number of electron 674.0000011 magnetization 6.5622936 augmentation part 199.8687435 magnetization 5.5640935 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.372835 electrons x Angstroem Tr[quadrupol] -14346.417006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004067 eV added-field ion interaction -31.945131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46082E+00 rms(broyden)= 0.46080E+00 rms(prec ) = 0.47305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1059 13.4832 2.4451 2.4451 1.8932 1.8932 1.9205 1.1148 1.1148 0.9378 0.9378 0.7529 0.7529 0.6832 0.6832 0.6319 0.6319 0.5159 0.4826 0.4826 0.4248 0.1063 0.3549 0.3549 0.3254 0.2764 0.2764 0.2544 0.2486 0.2370 0.2039 0.1995 0.1855 0.1788 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.70313973 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406075.81992958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30381530 PAW double counting = 60961.75379885 -59339.46239213 entropy T*S EENTRO = 0.00536201 eigenvalues EBANDS = -2281.83261348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89081377 eV energy without entropy = -409.89617578 energy(sigma->0) = -409.89260111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11932 total energy-change (2. order) :-0.3336978E+00 (-0.3977858E-02) number of electron 674.0000011 magnetization 6.0283503 augmentation part 199.9104183 magnetization 5.0550357 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.391819 electrons x Angstroem Tr[quadrupol] -14346.367981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004491 eV added-field ion interaction -33.571678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41004E+00 rms(broyden)= 0.41003E+00 rms(prec ) = 0.42399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 15.2454 2.7581 2.7581 1.9257 1.9257 1.6886 1.2701 1.2701 0.9972 0.9972 0.8162 0.8162 0.7385 0.7385 0.6356 0.6356 0.5356 0.5356 0.4576 0.4576 0.1063 0.3521 0.3521 0.3280 0.3154 0.2738 0.2738 0.2486 0.2486 0.2382 0.2039 0.1994 0.1855 0.1788 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.07616868 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406068.88651406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92906503 PAW double counting = 61011.36875093 -59389.60842785 entropy T*S EENTRO = 0.00728162 eigenvalues EBANDS = -2286.56884141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.22451153 eV energy without entropy = -410.23179316 energy(sigma->0) = -410.22693874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13764 total energy-change (2. order) :-0.3636250E+00 (-0.1077136E-01) number of electron 674.0000011 magnetization 4.7180868 augmentation part 199.9728432 magnetization 3.8111342 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.416495 electrons x Angstroem Tr[quadrupol] -14346.307735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005075 eV added-field ion interaction -35.685919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31653E+00 rms(broyden)= 0.31651E+00 rms(prec ) = 0.33778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1839 16.4834 2.8403 2.8403 1.9003 1.9003 1.5515 1.3496 1.3496 1.0007 1.0007 0.8485 0.8485 0.7465 0.7465 0.6327 0.6327 0.5560 0.5560 0.4598 0.4598 0.1063 0.3531 0.3531 0.3504 0.3168 0.2760 0.2760 0.2506 0.2506 0.2376 0.2039 0.1994 0.2099 0.1855 0.1788 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.96134408 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406056.80816187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54547462 PAW double counting = 61047.82912076 -59426.52274077 entropy T*S EENTRO = 0.00538673 eigenvalues EBANDS = -2296.05656559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58813652 eV energy without entropy = -410.59352325 energy(sigma->0) = -410.58993210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12297 total energy-change (2. order) :-0.1288224E+00 (-0.4485099E-02) number of electron 674.0000011 magnetization 3.5255241 augmentation part 199.9863453 magnetization 2.8477210 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.442349 electrons x Angstroem Tr[quadrupol] -14346.526421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005725 eV added-field ion interaction -36.581349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20322E+00 rms(broyden)= 0.20320E+00 rms(prec ) = 0.22121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2217 18.3888 2.7888 2.7888 1.9189 1.9189 1.5723 1.3886 1.3886 1.0076 1.0076 0.9222 0.9222 0.7480 0.7480 0.6266 0.6266 0.5651 0.5651 0.4979 0.4697 0.4697 0.1063 0.3619 0.3619 0.3233 0.3233 0.2736 0.2736 0.2506 0.2484 0.2376 0.2039 0.1994 0.1855 0.1785 0.1762 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.06526405 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406054.11823367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41795572 PAW double counting = 61040.25404519 -59418.92563231 entropy T*S EENTRO = 0.00414147 eigenvalues EBANDS = -2297.87250489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71695892 eV energy without entropy = -410.72110039 energy(sigma->0) = -410.71833941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11641 total energy-change (2. order) :-0.2214905E+00 (-0.2951677E-02) number of electron 674.0000011 magnetization 2.5656211 augmentation part 200.0023560 magnetization 2.0825654 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.441226 electrons x Angstroem Tr[quadrupol] -14346.556561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005695 eV added-field ion interaction -35.172041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15499E+00 rms(broyden)= 0.15498E+00 rms(prec ) = 0.17158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 20.7873 2.6499 2.6499 2.0533 2.0533 1.7300 1.3831 1.3831 1.0084 1.0084 1.0143 1.0143 0.7727 0.7727 0.6293 0.6293 0.6003 0.6003 0.5711 0.4716 0.4716 0.1063 0.3645 0.3645 0.3281 0.3281 0.2871 0.2739 0.2739 0.2482 0.2482 0.2384 0.2039 0.1994 0.1855 0.1788 0.1702 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.47460150 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406046.06992331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18213297 PAW double counting = 61026.23938988 -59404.84836864 entropy T*S EENTRO = 0.00202454 eigenvalues EBANDS = -2307.37631185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.93844940 eV energy without entropy = -410.94047394 energy(sigma->0) = -410.93912425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11744 total energy-change (2. order) :-0.2013918E+00 (-0.2614102E-02) number of electron 674.0000011 magnetization 2.6122659 augmentation part 200.0300465 magnetization 2.3082321 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.420446 electrons x Angstroem Tr[quadrupol] -14346.393013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005172 eV added-field ion interaction -32.261106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12457E+00 rms(broyden)= 0.12456E+00 rms(prec ) = 0.13956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 21.1801 2.6616 2.6616 2.1690 2.1690 1.6833 1.3709 1.3709 1.0073 1.0073 1.0483 1.0483 0.7782 0.7782 0.6386 0.6386 0.6295 0.6295 0.4890 0.4890 0.4765 0.4765 0.1063 0.3620 0.3527 0.3527 0.3145 0.2835 0.2700 0.2700 0.2480 0.2480 0.2383 0.2039 0.1994 0.1855 0.1788 0.1692 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.38606019 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406030.50451604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91258772 PAW double counting = 61019.00543810 -59397.65673781 entropy T*S EENTRO = 0.00070982 eigenvalues EBANDS = -2325.74138866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13984116 eV energy without entropy = -411.14055098 energy(sigma->0) = -411.14007777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11010 total energy-change (2. order) :-0.1113524E+00 (-0.1089045E-02) number of electron 674.0000011 magnetization 2.8665419 augmentation part 200.0472349 magnetization 2.5495632 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.386459 electrons x Angstroem Tr[quadrupol] -14345.994302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004369 eV added-field ion interaction -28.500236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11021E+00 rms(broyden)= 0.11021E+00 rms(prec ) = 0.12281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 21.2448 2.6776 2.6776 2.3157 2.3157 1.3652 1.3652 1.3948 1.1625 1.1625 0.9927 0.9927 0.8182 0.8182 0.7527 0.7527 0.6377 0.6377 0.5713 0.5713 0.4642 0.4642 0.1063 0.3733 0.3571 0.3571 0.3174 0.3174 0.2724 0.2724 0.2544 0.2475 0.2475 0.2387 0.2039 0.1994 0.1855 0.1788 0.1693 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.14773219 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -406014.53185066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72922956 PAW double counting = 61028.00067634 -59406.77676674 entropy T*S EENTRO = 0.00061878 eigenvalues EBANDS = -2345.27883854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25119355 eV energy without entropy = -411.25181233 energy(sigma->0) = -411.25139981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12026 total energy-change (2. order) :-0.1695106E+00 (-0.1845676E-02) number of electron 674.0000011 magnetization 2.3218982 augmentation part 200.0824088 magnetization 1.9340597 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.302230 electrons x Angstroem Tr[quadrupol] -14344.912941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002672 eV added-field ion interaction -21.386805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10759E+00 rms(broyden)= 0.10758E+00 rms(prec ) = 0.11539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 21.6736 2.5975 2.5975 2.3600 2.3600 1.5437 1.5437 1.3665 1.3665 0.9884 0.9884 1.0847 0.8864 0.8864 0.7588 0.7588 0.6318 0.6318 0.5628 0.5628 0.5079 0.4730 0.4730 0.1063 0.3648 0.3648 0.3276 0.3276 0.3000 0.2745 0.2745 0.2509 0.2485 0.2391 0.2391 0.2039 0.1994 0.1855 0.1788 0.1692 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.26286032 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405979.48432982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42187985 PAW double counting = 61047.26196834 -59426.27763355 entropy T*S EENTRO = 0.00048274 eigenvalues EBANDS = -2387.06393759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42070420 eV energy without entropy = -411.42118693 energy(sigma->0) = -411.42086511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11577 total energy-change (2. order) :-0.1025693E+00 (-0.1148511E-02) number of electron 674.0000011 magnetization 1.1168391 augmentation part 200.1089910 magnetization 0.8193477 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.243420 electrons x Angstroem Tr[quadrupol] -14344.122805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001733 eV added-field ion interaction -15.772675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86459E-01 rms(broyden)= 0.86452E-01 rms(prec ) = 0.92834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 22.4255 2.5281 2.5281 2.4969 2.4969 1.8047 1.8047 1.3766 1.3766 0.9941 0.9941 1.0802 0.9189 0.9189 0.7607 0.7607 0.6312 0.6312 0.6061 0.6061 0.5488 0.4748 0.4748 0.1063 0.3597 0.3597 0.3662 0.3662 0.3194 0.2978 0.2726 0.2726 0.2488 0.2488 0.2387 0.2404 0.2039 0.1994 0.1855 0.1788 0.1692 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.87792939 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405951.82579038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21843945 PAW double counting = 61046.26991977 -59425.36444589 entropy T*S EENTRO = -0.00016768 eigenvalues EBANDS = -2420.15716366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.52327349 eV energy without entropy = -411.52310581 energy(sigma->0) = -411.52321759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11912 total energy-change (2. order) :-0.9957669E-01 (-0.1293625E-02) number of electron 674.0000011 magnetization 0.3680385 augmentation part 200.1414373 magnetization 0.2976049 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.186151 electrons x Angstroem Tr[quadrupol] -14343.288077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001014 eV added-field ion interaction -11.506469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67292E-01 rms(broyden)= 0.67280E-01 rms(prec ) = 0.76077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2935 22.8212 2.8262 2.8262 2.5317 2.5317 1.8037 1.8037 1.3868 1.3868 0.9968 0.9968 1.0499 0.9438 0.9438 0.7598 0.7598 0.6336 0.6336 0.6210 0.6210 0.5390 0.5390 0.4702 0.4702 0.1063 0.3631 0.3631 0.3467 0.3261 0.3160 0.2800 0.2720 0.2720 0.2487 0.2487 0.2380 0.2380 0.2039 0.1994 0.1855 0.1788 0.1692 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.14485497 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405924.38222363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01716745 PAW double counting = 61033.46417679 -59412.56932295 entropy T*S EENTRO = -0.00109617 eigenvalues EBANDS = -2451.75441216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.62285018 eV energy without entropy = -411.62175401 energy(sigma->0) = -411.62248479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) :-0.6098345E-01 (-0.9035600E-03) number of electron 674.0000011 magnetization 0.0105224 augmentation part 200.1631569 magnetization 0.0786422 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.117566 electrons x Angstroem Tr[quadrupol] -14342.256951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction -6.916293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63524E-01 rms(broyden)= 0.63518E-01 rms(prec ) = 0.71912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 23.0489 3.1977 3.1977 2.5505 2.5505 1.8795 1.8795 1.3945 1.3945 0.9972 0.9972 0.9681 0.9681 0.7491 0.7491 0.7510 0.7510 0.7425 0.6344 0.6344 0.6278 0.6278 0.4716 0.4716 0.4876 0.1063 0.3617 0.3617 0.3281 0.3281 0.3095 0.2743 0.2743 0.2710 0.2484 0.2484 0.2383 0.2383 0.2039 0.1994 0.1855 0.1788 0.1692 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.73563987 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405896.31961283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86878984 PAW double counting = 61028.29051364 -59407.42556974 entropy T*S EENTRO = -0.00113985 eigenvalues EBANDS = -2484.29046009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.68383363 eV energy without entropy = -411.68269378 energy(sigma->0) = -411.68345368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12098 total energy-change (2. order) :-0.1051605E+00 (-0.1136472E-02) number of electron 674.0000011 magnetization 0.0955259 augmentation part 200.1868331 magnetization 0.2213040 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.019670 electrons x Angstroem Tr[quadrupol] -14340.684422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.039779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49592E-01 rms(broyden)= 0.49579E-01 rms(prec ) = 0.55922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3086 23.1402 3.5703 2.3417 2.3417 2.0796 2.0796 1.1378 1.1378 1.2779 0.8294 0.8294 0.9296 0.9296 0.7198 0.7198 0.6020 0.6020 0.6314 0.6314 0.5137 0.5137 0.3674 0.3674 0.3625 0.3086 0.3086 0.3063 0.2205 0.2205 0.1651 0.1651 0.1678 0.1782 0.1897 0.2042 0.2571 0.2571 0.2579 0.2367 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61254722 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405858.69536841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66523896 PAW double counting = 61033.38954278 -59412.59771067 entropy T*S EENTRO = -0.00122298 eigenvalues EBANDS = -2527.62002652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.78899410 eV energy without entropy = -411.78777112 energy(sigma->0) = -411.78858644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.7408784E-01 (-0.3942490E-03) number of electron 674.0000011 magnetization 0.1580006 augmentation part 200.1740491 magnetization 0.2608365 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.003799 electrons x Angstroem Tr[quadrupol] -14340.075103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.189510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38477E-01 rms(broyden)= 0.38474E-01 rms(prec ) = 0.42026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 23.2857 4.2925 2.3372 2.3372 2.0703 2.0703 1.1371 1.1371 1.3161 0.9732 0.9732 0.8316 0.8316 0.7936 0.7936 0.6011 0.6011 0.6080 0.6080 0.5137 0.5137 0.4297 0.3759 0.3759 0.3224 0.3224 0.2988 0.2988 0.2260 0.2260 0.1655 0.1655 0.1677 0.1779 0.1881 0.2033 0.2540 0.2540 0.2364 0.2449 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46282773 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405849.87063126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60806202 PAW double counting = 61036.89417245 -59416.00214564 entropy T*S EENTRO = -0.00090661 eigenvalues EBANDS = -2537.41246614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.86308194 eV energy without entropy = -411.86217533 energy(sigma->0) = -411.86277974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11140 total energy-change (2. order) :-0.4218671E-01 (-0.3304124E-03) number of electron 674.0000011 magnetization 0.0073231 augmentation part 200.1719961 magnetization 0.0757536 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.038783 electrons x Angstroem Tr[quadrupol] -14339.263680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 1.934438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28287E-01 rms(broyden)= 0.28284E-01 rms(prec ) = 0.31620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 23.5707 5.2205 2.3552 2.3552 2.3743 1.5576 1.5576 1.1344 1.1344 1.3039 0.8239 0.8239 0.8387 0.8387 0.8623 0.6039 0.6039 0.6276 0.6276 0.6411 0.5123 0.5123 0.3817 0.3817 0.3605 0.3148 0.3080 0.3080 0.2284 0.2284 0.1662 0.1662 0.1677 0.1779 0.1882 0.2033 0.2759 0.2538 0.2538 0.2365 0.2504 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.58673169 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405833.82473265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54875572 PAW double counting = 61040.03172044 -59419.10736172 entropy T*S EENTRO = -0.00116586 eigenvalues EBANDS = -2555.59722179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90526866 eV energy without entropy = -411.90410279 energy(sigma->0) = -411.90488004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11298 total energy-change (2. order) :-0.4201072E-01 (-0.2679981E-03) number of electron 674.0000011 magnetization -0.0114055 augmentation part 200.1681728 magnetization 0.0577731 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.065892 electrons x Angstroem Tr[quadrupol] -14338.607953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction 3.089952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19553E-01 rms(broyden)= 0.19550E-01 rms(prec ) = 0.20759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 23.5530 6.2390 2.3668 2.3668 2.5305 1.5915 1.3833 1.3833 1.1286 1.1286 1.0688 0.8353 0.8353 0.8837 0.8837 0.7257 0.6003 0.6003 0.6253 0.6253 0.5120 0.5120 0.5231 0.3723 0.3723 0.3671 0.3100 0.3100 0.3060 0.2264 0.2264 0.1663 0.1663 0.1677 0.1779 0.1882 0.2034 0.2744 0.2553 0.2553 0.2365 0.2480 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.74216241 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405821.81413884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49965845 PAW double counting = 61037.20255366 -59416.22270260 entropy T*S EENTRO = -0.00117823 eigenvalues EBANDS = -2568.81163975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.94727937 eV energy without entropy = -411.94610114 energy(sigma->0) = -411.94688663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11260 total energy-change (2. order) :-0.2874383E-01 (-0.1675579E-03) number of electron 674.0000011 magnetization 0.0837355 augmentation part 200.1692138 magnetization 0.1365129 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.084477 electrons x Angstroem Tr[quadrupol] -14338.117635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction 3.961498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15270E-01 rms(broyden)= 0.15266E-01 rms(prec ) = 0.15967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 23.4752 7.6410 2.5990 2.3921 2.3921 1.7066 1.5046 1.5046 1.1221 1.1221 1.3089 0.8340 0.8340 0.9036 0.9036 0.6720 0.6720 0.5973 0.5973 0.6262 0.6262 0.5108 0.5108 0.3932 0.3772 0.3772 0.3295 0.3251 0.3036 0.3036 0.2276 0.2276 0.1676 0.1676 0.1677 0.1779 0.1882 0.2035 0.2713 0.2551 0.2551 0.2362 0.2421 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.61362674 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405812.80257204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46566607 PAW double counting = 61035.97682635 -59414.97426715 entropy T*S EENTRO = -0.00128812 eigenvalues EBANDS = -2578.71202058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.97602320 eV energy without entropy = -411.97473508 energy(sigma->0) = -411.97559383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11836 total energy-change (2. order) :-0.4397629E-01 (-0.1958255E-03) number of electron 674.0000011 magnetization 0.0550395 augmentation part 200.1730333 magnetization 0.0680419 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.102319 electrons x Angstroem Tr[quadrupol] -14337.602187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000306 eV added-field ion interaction 4.798171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14242E-01 rms(broyden)= 0.14236E-01 rms(prec ) = 0.15878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 18.1725 6.9703 2.1311 2.1311 2.3530 1.8616 1.5287 1.0465 1.0465 1.1244 1.1244 0.8378 0.8378 0.6886 0.6886 0.5916 0.5916 0.6332 0.6332 0.5207 0.3579 0.3579 0.3772 0.3470 0.3470 0.3678 0.3085 0.3008 0.1670 0.1702 0.1786 0.1838 0.2030 0.2082 0.2656 0.2656 0.2499 0.2499 0.2386 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.45020280 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405803.31337579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41754425 PAW double counting = 61035.99912962 -59414.99311918 entropy T*S EENTRO = -0.00119717 eigenvalues EBANDS = -2589.03718955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.01999949 eV energy without entropy = -412.01880232 energy(sigma->0) = -412.01960044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10925 total energy-change (2. order) :-0.4583959E-01 (-0.5643802E-04) number of electron 674.0000011 magnetization 0.0666574 augmentation part 200.1745325 magnetization 0.0744915 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.100038 electrons x Angstroem Tr[quadrupol] -14337.455096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction 4.392738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14705E-01 rms(broyden)= 0.14704E-01 rms(prec ) = 0.17228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 18.1906 7.4015 2.1408 2.1408 2.3855 1.8720 1.8720 1.0477 1.0477 1.0270 1.0270 0.8308 0.8308 0.8068 0.8068 0.6367 0.6367 0.5909 0.5909 0.5402 0.3605 0.3605 0.3891 0.3653 0.3653 0.3379 0.3379 0.1671 0.1704 0.1786 0.1836 0.3044 0.2018 0.2069 0.2725 0.2725 0.2660 0.2502 0.2502 0.2386 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.04478330 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405801.18311235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37417678 PAW double counting = 61035.03472736 -59414.03001976 entropy T*S EENTRO = -0.00124769 eigenvalues EBANDS = -2590.76315224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.06583908 eV energy without entropy = -412.06459139 energy(sigma->0) = -412.06542318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) :-0.2903794E-01 (-0.2323046E-04) number of electron 674.0000011 magnetization 0.0861103 augmentation part 200.1748571 magnetization 0.0849597 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.098612 electrons x Angstroem Tr[quadrupol] -14337.412764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction 4.330126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13101E-01 rms(broyden)= 0.13101E-01 rms(prec ) = 0.15007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 18.3103 7.6480 2.1400 2.1400 2.4168 2.0451 2.0451 1.0561 1.0561 1.0585 1.0400 1.0400 0.8328 0.8328 0.5979 0.5979 0.6242 0.6242 0.6101 0.6101 0.5049 0.3625 0.3625 0.3832 0.3606 0.3465 0.3465 0.3277 0.1671 0.1704 0.1788 0.1829 0.1998 0.2043 0.3000 0.2575 0.2575 0.2645 0.2560 0.2448 0.2381 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.98217953 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405800.62421869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34916639 PAW double counting = 61035.02063088 -59414.01800606 entropy T*S EENTRO = -0.00128021 eigenvalues EBANDS = -2591.26135437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09487702 eV energy without entropy = -412.09359681 energy(sigma->0) = -412.09445028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9226 total energy-change (2. order) :-0.1507915E-01 (-0.1022460E-04) number of electron 674.0000011 magnetization -0.0548096 augmentation part 200.1733586 magnetization -0.0642047 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.093120 electrons x Angstroem Tr[quadrupol] -14337.462614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction 4.088946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11154E-01 rms(broyden)= 0.11154E-01 rms(prec ) = 0.12386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 18.4306 7.7673 2.6709 2.1152 2.1152 2.0765 2.0765 1.0741 1.0741 1.1735 1.1735 0.8534 0.8534 0.7468 0.7468 0.6246 0.6246 0.6729 0.6729 0.6106 0.6106 0.3830 0.3830 0.3862 0.3635 0.3635 0.3268 0.3268 0.1667 0.1697 0.1788 0.1853 0.2023 0.2023 0.3019 0.2162 0.2633 0.2633 0.2704 0.2488 0.2488 0.2439 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.74102980 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405802.00994196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34020444 PAW double counting = 61035.29894520 -59414.29828502 entropy T*S EENTRO = -0.00128746 eigenvalues EBANDS = -2589.63862670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.10995617 eV energy without entropy = -412.10866872 energy(sigma->0) = -412.10952702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11434 total energy-change (2. order) :-0.1489017E-01 (-0.2590343E-04) number of electron 674.0000011 magnetization -0.0316155 augmentation part 200.1722575 magnetization -0.0139907 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.078097 electrons x Angstroem Tr[quadrupol] -14337.593511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 3.429301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98244E-02 rms(broyden)= 0.98220E-02 rms(prec ) = 0.10743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 18.3009 7.8507 2.8683 2.0876 2.0876 2.3145 2.0627 1.3803 1.3803 1.0589 1.0589 0.8295 0.8295 0.8491 0.8491 0.8506 0.6215 0.6215 0.6342 0.6342 0.5733 0.5733 0.3013 0.3013 0.3862 0.3606 0.3606 0.3322 0.3322 0.3093 0.1667 0.1694 0.1784 0.1850 0.2016 0.2016 0.2770 0.2770 0.2193 0.2681 0.2475 0.2475 0.2368 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.08146076 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405805.01040807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32980781 PAW double counting = 61034.44795187 -59413.45187569 entropy T*S EENTRO = -0.00134603 eigenvalues EBANDS = -2585.97844253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.12484634 eV energy without entropy = -412.12350032 energy(sigma->0) = -412.12439767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9558 total energy-change (2. order) :-0.3853796E-02 (-0.9710299E-05) number of electron 674.0000011 magnetization -0.0316234 augmentation part 200.1700536 magnetization -0.0212345 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.068600 electrons x Angstroem Tr[quadrupol] -14337.707120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction 3.012284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65388E-02 rms(broyden)= 0.65366E-02 rms(prec ) = 0.70913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0843 11.2853 6.4626 2.7115 2.1400 1.6455 1.6455 1.4061 1.4061 1.0344 1.0344 1.0877 0.8924 0.8924 0.7305 0.7305 0.6797 0.6797 0.5994 0.5204 0.5204 0.5104 0.3905 0.1327 0.3578 0.3335 0.2482 0.2482 0.1673 0.1731 0.1774 0.1811 0.1982 0.3109 0.3109 0.2942 0.2681 0.2309 0.2482 0.2433 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.66448356 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405807.86616486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33288187 PAW double counting = 61034.96721962 -59413.97482455 entropy T*S EENTRO = -0.00134458 eigenvalues EBANDS = -2582.70895671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.12870014 eV energy without entropy = -412.12735556 energy(sigma->0) = -412.12825195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9284 total energy-change (2. order) :-0.3590076E-02 (-0.8532387E-05) number of electron 674.0000011 magnetization -0.0481834 augmentation part 200.1686610 magnetization -0.0399987 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.061483 electrons x Angstroem Tr[quadrupol] -14337.764006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction 2.699754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49912E-02 rms(broyden)= 0.49891E-02 rms(prec ) = 0.53876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0893 11.8168 6.5696 2.7672 2.1478 1.6565 1.6565 1.4212 1.4212 1.0297 1.0297 1.0886 0.9172 0.9172 0.7294 0.7294 0.6731 0.6731 0.6316 0.5926 0.5926 0.5253 0.1340 0.3978 0.3688 0.1673 0.1750 0.1750 0.1798 0.1898 0.3207 0.3207 0.3138 0.3138 0.2493 0.2493 0.2934 0.2659 0.2286 0.2485 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.35198077 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405809.56286985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33247790 PAW double counting = 61034.92311292 -59413.93250025 entropy T*S EENTRO = -0.00139910 eigenvalues EBANDS = -2580.70109813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13229022 eV energy without entropy = -412.13089112 energy(sigma->0) = -412.13182385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7887 total energy-change (2. order) :-0.1619112E-02 (-0.3045197E-05) number of electron 674.0000011 magnetization -0.0154285 augmentation part 200.1689549 magnetization -0.0045953 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.059180 electrons x Angstroem Tr[quadrupol] -14337.765147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 2.598636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42771E-02 rms(broyden)= 0.42766E-02 rms(prec ) = 0.44852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1103 12.2412 6.8204 2.9643 2.2977 1.7311 1.7311 1.3292 1.3292 1.0824 1.0824 1.2343 0.9817 0.9817 0.7327 0.7327 0.7359 0.7359 0.6966 0.6966 0.4864 0.4864 0.5281 0.3978 0.1360 0.3680 0.3489 0.2439 0.2439 0.1675 0.1732 0.1732 0.1776 0.1836 0.3142 0.3080 0.2930 0.2146 0.2713 0.2383 0.2417 0.2473 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.25087142 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405809.69093294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33013235 PAW double counting = 61034.70403715 -59413.71547628 entropy T*S EENTRO = -0.00137097 eigenvalues EBANDS = -2580.46917558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13390933 eV energy without entropy = -412.13253835 energy(sigma->0) = -412.13345234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8561 total energy-change (2. order) :-0.1329174E-02 (-0.6253639E-05) number of electron 674.0000011 magnetization 0.0091908 augmentation part 200.1679339 magnetization 0.0122194 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.054257 electrons x Angstroem Tr[quadrupol] -14337.858899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction 3.353791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18925E-02 rms(broyden)= 0.18898E-02 rms(prec ) = 0.21211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1108 12.1257 6.6661 3.2027 2.3426 1.4338 1.4338 1.7130 1.7130 1.1461 1.1461 1.4484 1.0033 1.0033 0.7419 0.7419 0.7683 0.7683 0.7095 0.7095 0.5471 0.4865 0.4865 0.4431 0.3959 0.3676 0.3485 0.1359 0.2447 0.2447 0.1673 0.1715 0.1715 0.1775 0.1835 0.3134 0.3074 0.2935 0.2146 0.2711 0.2382 0.2420 0.2496 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00604216 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405810.98667474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33073545 PAW double counting = 61034.92788054 -59413.94111427 entropy T*S EENTRO = -0.00140313 eigenvalues EBANDS = -2579.92871002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13523850 eV energy without entropy = -412.13383537 energy(sigma->0) = -412.13477079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6955 total energy-change (2. order) :-0.3387118E-03 (-0.1544599E-05) number of electron 674.0000011 magnetization 0.0088914 augmentation part 200.1673063 magnetization 0.0067899 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.051652 electrons x Angstroem Tr[quadrupol] -14337.897074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 3.346870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11909E-02 rms(broyden)= 0.11897E-02 rms(prec ) = 0.12875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1214 12.4401 6.6487 3.6083 2.2511 2.1587 1.4249 1.4249 1.1454 1.1454 1.4818 1.4818 1.0801 1.0801 0.8366 0.8366 0.7349 0.7349 0.7008 0.7008 0.6269 0.5009 0.5009 0.5113 0.3963 0.3679 0.1337 0.3476 0.2465 0.2465 0.1669 0.1708 0.1708 0.1775 0.1831 0.3137 0.3086 0.3086 0.2164 0.2820 0.2712 0.2387 0.2403 0.2497 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.99912992 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405811.83638656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33212610 PAW double counting = 61035.14424090 -59414.15790902 entropy T*S EENTRO = -0.00140349 eigenvalues EBANDS = -2579.07338059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13557722 eV energy without entropy = -412.13417373 energy(sigma->0) = -412.13510939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6522 total energy-change (2. order) :-0.2500514E-03 (-0.7946189E-06) number of electron 674.0000011 magnetization 0.0102324 augmentation part 200.1671715 magnetization 0.0079618 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.050032 electrons x Angstroem Tr[quadrupol] -14337.908323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 3.092629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80659E-03 rms(broyden)= 0.80582E-03 rms(prec ) = 0.88204E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 8.4397 3.7564 1.6496 1.6496 2.1231 2.1231 2.0102 2.0102 1.0009 1.0009 0.8396 0.8396 0.9471 0.9471 0.8502 0.6539 0.6539 0.6051 0.5014 0.5014 0.4793 0.4666 0.3937 0.3643 0.3643 0.1352 0.1661 0.1713 0.1713 0.1775 0.1973 0.3104 0.2989 0.2731 0.2701 0.2550 0.2399 0.2399 0.2481 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.74489312 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405812.35347759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33265549 PAW double counting = 61035.03639171 -59414.04933672 entropy T*S EENTRO = -0.00140014 eigenvalues EBANDS = -2578.30355865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13582727 eV energy without entropy = -412.13442712 energy(sigma->0) = -412.13536055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5254 total energy-change (2. order) :-0.1234607E-03 (-0.2798515E-06) number of electron 674.0000011 magnetization -0.0002587 augmentation part 200.1672170 magnetization -0.0031873 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.050303 electrons x Angstroem Tr[quadrupol] -14337.904749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction 3.109347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82536E-03 rms(broyden)= 0.82490E-03 rms(prec ) = 0.92342E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 8.9345 3.7143 2.2482 2.2482 2.0438 2.0438 1.6335 1.6335 1.0759 1.0264 1.0264 0.8469 0.8469 0.8831 0.8831 0.6581 0.6581 0.6472 0.5350 0.5350 0.4645 0.4645 0.3946 0.3623 0.3623 0.1354 0.3289 0.1661 0.1708 0.1708 0.1776 0.1971 0.3090 0.2971 0.2726 0.2696 0.2552 0.2398 0.2398 0.2481 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.76161075 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405812.30515896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33249840 PAW double counting = 61034.94704252 -59413.95907289 entropy T*S EENTRO = -0.00139542 eigenvalues EBANDS = -2578.36948064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13595073 eV energy without entropy = -412.13455531 energy(sigma->0) = -412.13548559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4756 total energy-change (2. order) :-0.1184319E-03 (-0.2952269E-06) number of electron 674.0000011 magnetization -0.0014865 augmentation part 200.1673808 magnetization -0.0020763 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.049808 electrons x Angstroem Tr[quadrupol] -14337.912923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 3.078730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41291E-03 rms(broyden)= 0.41200E-03 rms(prec ) = 0.47103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9817 9.4472 3.7055 2.3083 2.3083 2.0427 2.0427 1.6292 1.6292 1.1809 1.0117 1.0117 0.8700 0.8700 0.8966 0.8966 0.6887 0.6887 0.6389 0.5668 0.5668 0.5309 0.4447 0.4447 0.3920 0.3642 0.3642 0.1361 0.1661 0.1707 0.1707 0.1776 0.1962 0.3104 0.3034 0.2907 0.2726 0.2682 0.2562 0.2388 0.2388 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.73099527 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405812.46478511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33228271 PAW double counting = 61034.82044763 -59413.83227488 entropy T*S EENTRO = -0.00139361 eigenvalues EBANDS = -2578.17934669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13606916 eV energy without entropy = -412.13467555 energy(sigma->0) = -412.13560462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4357 total energy-change (2. order) :-0.8132261E-04 (-0.1652790E-06) number of electron 674.0000011 magnetization 0.0023257 augmentation part 200.1674678 magnetization 0.0020295 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.049607 electrons x Angstroem Tr[quadrupol] -14337.917058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction 3.066304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36718E-03 rms(broyden)= 0.36616E-03 rms(prec ) = 0.42784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9832 9.4674 3.8099 2.6051 2.2446 2.0718 2.0718 1.6288 1.6288 1.2281 0.9181 0.9181 1.0306 1.0306 0.8851 0.8851 0.6781 0.6781 0.7536 0.6086 0.6086 0.5397 0.4510 0.4510 0.3934 0.3670 0.3670 0.1362 0.1661 0.1707 0.1707 0.1777 0.1963 0.3206 0.3109 0.2185 0.2941 0.2713 0.2713 0.2638 0.2540 0.2497 0.2403 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.71857021 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405812.56997198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33221670 PAW double counting = 61034.82065954 -59413.83253879 entropy T*S EENTRO = -0.00139260 eigenvalues EBANDS = -2578.06169907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13615048 eV energy without entropy = -412.13475788 energy(sigma->0) = -412.13568628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3985 total energy-change (2. order) :-0.1020632E-03 (-0.1199661E-06) number of electron 674.0000011 magnetization 0.0046200 augmentation part 200.1674529 magnetization 0.0035807 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.049312 electrons x Angstroem Tr[quadrupol] -14337.924061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 3.048078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30583E-03 rms(broyden)= 0.30463E-03 rms(prec ) = 0.34545E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9850 9.4676 3.8688 2.8734 2.2158 2.0702 2.0702 1.6342 1.6342 1.3892 0.9070 0.9070 1.0054 1.0054 0.9212 0.8593 0.8593 0.6773 0.6773 0.6660 0.6660 0.5119 0.5006 0.5006 0.4384 0.3967 0.3656 0.3656 0.1350 0.1661 0.1710 0.1710 0.1960 0.1773 0.1841 0.3115 0.3013 0.2889 0.2735 0.2699 0.2402 0.2563 0.2500 0.2500 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.70034495 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405812.75940930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33239846 PAW double counting = 61034.85923993 -59413.87113431 entropy T*S EENTRO = -0.00139089 eigenvalues EBANDS = -2577.85430690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13625255 eV energy without entropy = -412.13486165 energy(sigma->0) = -412.13578891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3880 total energy-change (2. order) :-0.6744765E-04 (-0.1004898E-06) number of electron 674.0000011 magnetization 0.0061181 augmentation part 200.1674676 magnetization 0.0046432 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.049104 electrons x Angstroem Tr[quadrupol] -14337.929456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 3.035261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28200E-03 rms(broyden)= 0.28070E-03 rms(prec ) = 0.30109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 8.5713 3.3595 2.4863 1.6383 1.6383 2.0745 1.7917 1.7917 1.0742 1.0742 1.0852 0.9565 0.6018 0.6018 0.8009 0.6423 0.6423 0.6736 0.6538 0.6538 0.5144 0.4194 0.3944 0.3654 0.3393 0.1590 0.1650 0.1707 0.1805 0.1805 0.1764 0.3083 0.3050 0.2385 0.2435 0.2533 0.2533 0.2866 0.2712 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.68752823 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405812.90737506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33257399 PAW double counting = 61034.89396935 -59413.90593595 entropy T*S EENTRO = -0.00139115 eigenvalues EBANDS = -2577.69369492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13631999 eV energy without entropy = -412.13492884 energy(sigma->0) = -412.13585628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.4826854E-04 (-0.1403520E-06) number of electron 674.0000011 magnetization 0.0044155 augmentation part 200.1675282 magnetization 0.0026324 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.050368 electrons x Angstroem Tr[quadrupol] -14337.838178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction 1.159730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14128E-02 rms(broyden)= 0.14124E-02 rms(prec ) = 0.20464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 8.8130 3.3604 2.5203 1.7108 1.7108 2.2027 1.7366 1.7366 1.1286 1.1286 1.1458 0.9504 0.8032 0.6778 0.6778 0.7178 0.7178 0.0268 0.6606 0.5692 0.5692 0.5132 0.5132 0.4055 0.3798 0.3570 0.3379 0.1658 0.1725 0.1725 0.1799 0.1763 0.3057 0.3045 0.2851 0.2386 0.2433 0.2534 0.2534 0.2716 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81199314 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405813.07868430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33281630 PAW double counting = 61034.90505573 -59413.91709580 entropy T*S EENTRO = -0.00139136 eigenvalues EBANDS = -2575.64706749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13636826 eV energy without entropy = -412.13497690 energy(sigma->0) = -412.13590447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2726 total energy-change (2. order) :-0.4494723E-06 (-0.2115109E-07) number of electron 674.0000011 magnetization 0.0044155 augmentation part 200.1675282 magnetization 0.0026324 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.050900 electrons x Angstroem Tr[quadrupol] -14337.791457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 0.260780 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91304237 Ewald energy TEWEN = 355944.50737221 -Hartree energ DENC = -405813.04873618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33270875 PAW double counting = 61034.89681681 -59413.90885810 entropy T*S EENTRO = -0.00139080 eigenvalues EBANDS = -2574.77795709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.13636871 eV energy without entropy = -412.13497792 energy(sigma->0) = -412.13590511 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9773 2 -73.9696 3 -73.9748 4 -73.9705 5 -73.9657 6 -73.9574 7 -73.9644 8 -73.9693 9 -73.9726 10 -73.9716 11 -73.9772 12 -73.9624 13 -73.9740 14 -73.9738 15 -73.9760 16 -73.9711 17 -74.4893 18 -74.4888 19 -74.4751 20 -74.4632 21 -74.4773 22 -74.4710 23 -74.4719 24 -74.4865 25 -74.4649 26 -74.4696 27 -74.4639 28 -74.4694 29 -74.5003 30 -74.4860 31 -74.4774 32 -74.4768 33 -74.4500 34 -74.4216 35 -74.4702 36 -74.4642 37 -74.4605 38 -74.4602 39 -74.4670 40 -74.4634 41 -74.4458 42 -74.4485 43 -74.4418 44 -74.4464 45 -74.4447 46 -74.4663 47 -74.5097 48 -74.4521 49 -73.9187 50 -73.9422 51 -73.9041 52 -73.9712 53 -74.1104 54 -73.9274 55 -73.9250 56 -73.9541 57 -73.9523 58 -73.9363 59 -73.9409 60 -73.9802 61 -73.9554 62 -73.9269 63 -73.9312 64 -73.9579 65 -38.3379 66 -40.8448 67 -38.5180 68 -39.5791 69 -75.4758 70 -76.3260 71 -76.9926 72 -75.0741 73 -95.1252 E-fermi : -0.2898 XC(G=0): -5.1365 alpha+bet : -5.3834 Fermi 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.87966 E6 (eV) : -20.0433 E8 (eV) : -17.8364 % E8 : 47.09 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 391552.84132390822.30039************ -396.43399 -299.76693 134.65399 Hartree401761.89440401180.42177************ -265.83625 -214.70112 117.33427 E(xc) -2990.38535 -2991.06300 -3008.60538 -0.45993 -0.45649 0.15218 Local ************************811408.85497 650.22663 508.54495 -250.15066 n-local 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-.191E+02 -.114E-03 0.109E-03 -.186E-01 ----------------------------------------------------------------------------------------------- -.195E+02 -.989E+01 0.280E+01 -.284E-12 0.107E-13 -.909E-11 0.195E+02 0.989E+01 -.721E+01 -.225E-02 0.513E-03 0.442E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.98493 6.35658 0.05648 -0.003648 0.006877 -0.180385 9.59911 8.75709 0.05622 0.000111 0.010712 -0.193360 8.21340 6.35643 0.05693 0.010018 0.004744 -0.159312 6.82756 8.75718 0.05670 0.010754 0.014576 -0.166277 12.37061 3.95596 0.05663 -0.006298 -0.000188 -0.169155 10.98497 1.55579 0.05630 -0.002207 0.009814 -0.190730 9.59933 3.95609 0.05633 0.013389 0.001548 -0.186371 2.66958 1.55560 0.05610 -0.007842 -0.000684 -0.197579 15.14254 8.75714 0.05690 0.000064 0.013334 -0.156295 13.75649 6.35655 0.05675 -0.006894 0.007516 -0.169533 12.37058 8.75693 0.05676 -0.006718 0.005674 -0.166084 5.44150 6.35651 0.05647 0.003466 0.001961 -0.178137 8.21340 1.55564 0.05637 0.008033 0.004509 -0.184905 6.82757 3.95600 0.05699 0.006245 0.000247 -0.152735 5.44149 1.55565 0.05677 0.003469 0.002261 -0.162150 4.05551 3.95594 0.05678 -0.001189 -0.000573 -0.164827 12.37075 7.15630 2.32893 -0.004203 -0.004976 0.131621 10.98487 4.75593 2.32898 -0.000292 -0.003686 0.143384 9.59903 7.15685 2.32912 -0.006821 0.022441 0.137194 13.75779 4.75627 2.32974 0.037528 -0.000810 0.150813 10.98463 9.55659 2.32916 -0.012850 -0.011488 0.144240 4.05592 2.35604 2.32942 0.010988 0.004985 0.149559 8.21347 9.55670 2.32840 0.017872 -0.009285 0.112909 12.37166 2.35597 2.32908 0.039577 -0.001138 0.144535 8.21222 4.75664 2.33003 -0.037315 0.029751 0.170434 6.82656 7.15555 2.33002 -0.026908 -0.034444 0.179910 5.44103 4.75650 2.33133 -0.010974 0.007625 0.219607 15.14299 7.15500 2.33024 0.021485 -0.055639 0.182069 9.59895 2.35579 2.32877 0.005319 -0.006214 0.129271 13.75659 9.55650 2.32907 -0.008203 -0.019711 0.142601 6.82644 2.35596 2.32960 -0.043197 0.007429 0.156547 16.52836 9.55506 2.32997 0.009607 -0.069266 0.190204 5.44274 3.15182 4.59602 0.013833 0.003051 0.009656 4.05862 5.54927 4.59744 -0.066468 -0.025617 -0.127118 2.67197 3.15091 4.58678 -0.009376 -0.005556 0.033143 12.36833 5.54627 4.57986 -0.001208 -0.002677 0.042407 6.82946 0.75058 4.58191 0.019810 0.016133 0.065707 10.98324 7.94827 4.58273 -0.003124 -0.002688 0.048162 4.05365 0.74829 4.58116 0.006333 0.000977 0.043256 13.75518 7.95132 4.58055 0.004398 0.010462 0.056345 9.59723 5.54590 4.58338 0.004652 -0.036308 0.085762 8.21331 3.15159 4.58320 0.032147 -0.018001 0.062399 6.82370 5.55134 4.59912 0.011969 -0.006043 0.017578 10.98338 3.14692 4.58303 -0.023472 0.026435 0.094726 8.21134 7.94977 4.58200 0.010168 0.022455 0.035929 1.28002 0.74944 4.57907 -0.001776 0.008018 0.055019 5.44036 7.94375 4.59372 0.030281 -0.097429 0.198880 9.59966 0.75177 4.58062 -0.018231 0.007802 0.063128 6.84433 3.92721 6.89434 0.016344 -0.055456 0.073805 5.44012 1.52685 6.88195 -0.008234 0.057527 -0.001165 4.04184 3.92410 6.89066 -0.057600 -0.116588 -0.304250 8.21318 1.53641 6.89410 -0.011535 0.082285 0.201400 5.43612 6.35195 6.90289 -0.086561 -0.236378 0.070991 15.13201 8.75519 6.87981 0.013116 -0.010815 0.030260 13.73251 6.34899 6.87253 -0.029189 0.004118 -0.111761 12.36464 8.74248 6.88596 -0.001240 0.016498 -0.026205 2.66419 1.53197 6.88237 0.020568 0.037927 0.004461 12.36069 3.93855 6.88387 0.019550 -0.004552 0.000196 10.98465 1.53961 6.88892 0.000783 -0.000762 -0.044030 9.60331 3.93737 6.90443 -0.136139 -0.065437 0.333384 9.59792 8.73864 6.88683 0.000344 -0.006212 -0.016707 8.23099 6.34613 6.89193 -0.042665 0.037304 -0.155727 6.83440 8.74973 6.88388 -0.005842 -0.003169 0.010368 10.98208 6.34091 6.88936 -0.013836 -0.007587 -0.034482 8.45660 3.27135 9.24835 1.401221 0.314911 1.970424 8.14527 5.49073 9.01563 1.051810 -0.087820 -4.406517 5.63065 4.91017 9.43999 -0.434856 -0.241688 0.350224 5.12439 6.34319 9.42786 -0.996974 -1.202557 -0.339141 8.02606 5.35598 9.90857 0.531083 2.761363 5.343854 4.79325 5.43146 9.10151 0.926020 2.377995 -0.340902 8.90626 3.47657 10.62086 -1.152138 -3.623015 -1.984825 6.18676 4.62957 10.72177 2.593827 -3.663579 3.826892 7.78475 4.35733 11.20142 -3.620156 3.796769 -4.942587 ----------------------------------------------------------------------------------- total drift: -0.000362 -0.000173 0.011440 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -450.0160261580 eV energy without entropy= -450.0146353626 energy(sigma->0) = -450.01556256 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.217 7.204 7.797 2 0.376 0.217 7.203 7.797 3 0.376 0.217 7.203 7.796 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.205 7.797 6 0.376 0.216 7.206 7.798 7 0.376 0.216 7.205 7.798 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.204 7.797 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.203 7.797 12 0.377 0.216 7.204 7.797 13 0.376 0.217 7.204 7.797 14 0.376 0.217 7.204 7.796 15 0.376 0.217 7.203 7.796 16 0.376 0.217 7.204 7.797 17 0.367 0.277 7.198 7.841 18 0.367 0.277 7.197 7.841 19 0.367 0.276 7.199 7.842 20 0.366 0.275 7.200 7.842 21 0.367 0.276 7.199 7.842 22 0.366 0.275 7.199 7.841 23 0.367 0.276 7.200 7.843 24 0.367 0.276 7.198 7.841 25 0.366 0.275 7.200 7.842 26 0.366 0.275 7.199 7.841 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.199 7.841 29 0.367 0.277 7.196 7.840 30 0.367 0.277 7.198 7.842 31 0.366 0.276 7.198 7.841 32 0.367 0.276 7.199 7.842 33 0.365 0.272 7.197 7.834 34 0.365 0.272 7.201 7.837 35 0.365 0.273 7.195 7.833 36 0.365 0.273 7.197 7.836 37 0.365 0.273 7.197 7.835 38 0.365 0.272 7.197 7.835 39 0.365 0.273 7.197 7.835 40 0.365 0.273 7.197 7.836 41 0.365 0.272 7.199 7.836 42 0.366 0.272 7.198 7.835 43 0.365 0.272 7.198 7.835 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.200 7.838 46 0.366 0.273 7.197 7.836 47 0.367 0.275 7.188 7.830 48 0.366 0.273 7.199 7.837 49 0.370 0.213 7.216 7.799 50 0.375 0.214 7.203 7.792 51 0.363 0.206 7.220 7.788 52 0.374 0.218 7.199 7.790 53 0.358 0.224 7.191 7.773 54 0.375 0.214 7.206 7.795 55 0.372 0.211 7.213 7.795 56 0.376 0.215 7.201 7.792 57 0.375 0.215 7.201 7.791 58 0.375 0.214 7.203 7.792 59 0.375 0.214 7.202 7.791 60 0.374 0.219 7.198 7.791 61 0.376 0.215 7.201 7.792 62 0.380 0.218 7.215 7.813 63 0.374 0.214 7.205 7.793 64 0.375 0.215 7.200 7.791 65 0.685 0.167 0.066 0.918 66 1.215 0.826 0.420 2.462 67 1.118 0.808 0.363 2.288 68 1.116 0.567 0.316 1.999 69 0.144 0.661 0.000 0.805 70 0.151 0.629 0.000 0.779 71 0.156 0.617 0.000 0.773 72 0.156 0.613 0.000 0.769 73 0.528 0.643 0.083 1.254 -------------------------------------------------- tot 28.97 21.21 462.12 512.30 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 -0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 -0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 -0.000 -0.000 0.000 0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 -0.000 -0.000 0.000 0.000 42 -0.000 -0.000 0.000 0.000 43 -0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 -0.000 -0.000 0.000 0.000 47 -0.000 -0.000 0.000 0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 -0.000 -0.000 0.000 0.000 51 0.000 -0.000 0.000 0.000 52 0.000 -0.000 0.000 0.000 53 0.000 -0.000 0.000 0.000 54 0.000 -0.000 0.000 0.000 55 0.000 -0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 0.000 -0.000 0.000 0.000 61 -0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 -0.000 0.000 -0.000 66 -0.000 0.000 0.000 0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 0.000 0.000 -0.000 0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 -0.000 0.000 72 0.000 0.000 -0.000 0.000 73 0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6289.297 User time (sec): 5039.175 System time (sec): 1250.122 Elapsed time (sec): 6292.902 Maximum memory used (kb): 215960. Average memory used (kb): N/A Minor page faults: 359384 Major page faults: 9 Voluntary context switches: 3039