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 20:42:54 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- 11 2.77 15 2.77 4 2.77 8 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 2.79 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 2.79 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 2.79 6 0.910 0.162 0.002- 5 2.77 7 2.77 13 2.77 8 2.77 9 2.77 4 2.77 29 2.78 24 2.79 32 2.79 7 0.660 0.412 0.002- 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 14 2.77 18 2.78 29 2.78 25 2.79 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 2.79 9 0.910 0.912 0.002- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.78 32 2.78 28 2.79 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 2.79 28 2.79 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- 14 2.77 3 2.77 16 2.77 10 2.77 9 2.77 4 2.77 26 2.78 28 2.79 27 2.79 13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.78 30 2.79 31 2.79 14 0.410 0.412 0.002- 13 2.77 15 2.77 3 2.77 7 2.77 12 2.77 16 2.77 31 2.78 25 2.78 27 2.79 15 0.410 0.162 0.002- 11 2.77 2 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 2.79 17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 19 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 23 2.77 41 2.77 21 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 34 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.78 10 2.79 5 2.79 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 33 2.77 21 2.77 23 2.77 16 2.78 15 2.78 8 2.79 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 2.76 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77 32 2.78 5 2.78 8 2.78 6 2.79 25 0.493 0.496 0.080- 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 31 2.77 43 2.77 18 2.77 29 2.77 14 2.78 3 2.78 7 2.79 26 0.243 0.745 0.080- 45 2.76 47 2.77 25 2.77 28 2.77 27 2.77 32 2.77 19 2.77 23 2.77 43 2.78 12 2.78 3 2.79 4 2.79 27 0.243 0.495 0.080- 34 2.77 28 2.77 43 2.77 20 2.77 26 2.77 25 2.77 22 2.77 31 2.77 33 2.77 16 2.79 12 2.79 14 2.79 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 34 2.77 30 2.77 12 2.79 10 2.79 9 2.79 29 0.743 0.245 0.080- 44 2.76 42 2.76 48 2.76 18 2.77 30 2.77 24 2.77 31 2.77 25 2.77 32 2.77 13 2.78 6 2.78 7 2.78 30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77 28 2.77 9 2.78 11 2.78 13 2.79 31 0.493 0.245 0.080- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77 30 2.77 15 2.78 14 2.78 13 2.79 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 2.78 47 2.78 9 2.78 4 2.78 6 2.79 33 0.327 0.328 0.158- 43 2.77 34 2.77 31 2.77 35 2.77 42 2.77 22 2.77 27 2.77 37 2.77 39 2.78 51 2.79 49 2.80 50 2.80 34 0.077 0.578 0.158- 47 2.76 27 2.77 43 2.77 33 2.77 20 2.77 35 2.77 28 2.77 40 2.78 36 2.78 55 2.80 53 2.80 51 2.81 35 0.077 0.328 0.158- 22 2.76 24 2.76 20 2.77 34 2.77 36 2.77 33 2.77 39 2.77 46 2.78 44 2.78 51 2.78 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 34 2.78 40 2.78 55 2.78 64 2.81 58 2.81 37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.76 48 2.77 40 2.77 42 2.77 33 2.77 39 2.78 38 2.78 50 2.80 56 2.81 52 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 2.76 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78 36 2.78 55 2.79 54 2.80 56 2.80 41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 19 2.77 36 2.77 43 2.77 38 2.77 45 2.78 62 2.80 64 2.80 60 2.83 42 0.577 0.328 0.158- 29 2.76 31 2.76 41 2.76 25 2.77 44 2.77 48 2.77 37 2.77 33 2.77 43 2.77 49 2.80 60 2.82 52 2.82 43 0.327 0.578 0.158- 47 2.76 34 2.77 33 2.77 27 2.77 45 2.77 25 2.77 41 2.77 42 2.77 26 2.78 62 2.80 53 2.81 49 2.81 44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 18 2.77 46 2.77 42 2.77 41 2.77 36 2.77 35 2.78 58 2.79 59 2.81 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 39 2.77 43 2.77 38 2.77 46 2.77 41 2.78 63 2.80 61 2.80 62 2.81 46 0.077 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 2.80 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 53 2.80 51 2.80 43 2.81 50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 51 2.77 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 2.77 35 2.78 33 2.79 53 2.80 55 2.80 49 2.80 34 2.81 52 0.661 0.160 0.237- 49 2.75 54 2.75 60 2.77 56 2.77 59 2.77 50 2.77 37 2.81 48 2.81 42 2.82 53 0.160 0.661 0.238- 68 2.54 54 2.78 63 2.78 55 2.79 62 2.80 51 2.80 49 2.80 47 2.80 34 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 47 2.80 40 2.80 48 2.80 55 0.908 0.661 0.236- 64 2.75 56 2.76 58 2.77 36 2.78 54 2.78 53 2.79 40 2.79 34 2.80 51 2.80 56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.80 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 2.79 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 2.80 44 2.81 60 0.661 0.410 0.238- 65 2.72 49 2.76 58 2.76 59 2.77 52 2.77 62 2.77 64 2.77 44 2.82 42 2.82 41 2.83 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 2.22 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.80 41 2.80 43 2.80 45 2.81 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.78 54 2.79 47 2.80 45 2.80 46 2.81 64 0.660 0.660 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81 38 2.81 65 0.593 0.342 0.320- 71 1.38 66 2.26 60 2.72 66 0.450 0.571 0.307- 69 1.08 62 2.22 65 2.26 67 0.252 0.510 0.325- 70 1.05 68 1.51 72 1.54 68 0.131 0.657 0.324- 70 0.96 67 1.51 53 2.54 69 0.442 0.562 0.344- 66 1.08 70 0.149 0.568 0.313- 68 0.96 67 1.05 71 0.624 0.355 0.365- 65 1.38 72 0.324 0.477 0.373- 67 1.54 73 0.464 0.462 0.383- 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) 0.659854120 0.662108530 0.001795710 0.409856010 0.912127740 0.001778060 0.409905480 0.662088410 0.001825030 0.159879710 0.912145850 0.001811880 0.909852910 0.412069720 0.001808500 0.909859030 0.162111770 0.001782730 0.659918450 0.412086490 0.001786410 0.159848210 0.162072080 0.001771480 0.909847520 0.912139720 0.001826280 0.909834310 0.662106980 0.001812030 0.659833110 0.912102500 0.001814360 0.159875910 0.662092000 0.001797100 0.659903790 0.162084860 0.001788990 0.409909300 0.412074590 0.001831280 0.409880840 0.162082420 0.001817240 0.159869830 0.412066920 0.001815970 0.743217370 0.745374200 0.080227930 0.743219720 0.495378650 0.080236750 0.493157920 0.745483980 0.080239360 0.993374580 0.495420190 0.080270210 0.493189520 0.995353020 0.080244260 0.243236740 0.245451060 0.080257980 0.243285440 0.995369070 0.080196320 0.993347540 0.245432600 0.080243540 0.493002180 0.495518450 0.080291410 0.243178550 0.745238090 0.080297510 0.243122910 0.495460790 0.080369720 0.993426760 0.745135380 0.080306880 0.743213030 0.245399940 0.080220370 0.743231940 0.995326580 0.080240010 0.493033680 0.245447040 0.080268400 0.993390680 0.995075330 0.080302330 0.326877030 0.328325700 0.158176940 0.077089400 0.577957460 0.158135090 0.077002790 0.328219920 0.157886920 0.826842960 0.577702600 0.157645580 0.577011470 0.078263740 0.157728240 0.576829320 0.827868060 0.157746410 0.326756780 0.077989770 0.157689460 0.826692400 0.828209130 0.157674960 0.576964860 0.577592260 0.157794210 0.576864350 0.328249870 0.157765590 0.326508180 0.578218560 0.158280660 0.826809000 0.327863840 0.157785310 0.326729690 0.828073960 0.157713430 0.076502730 0.078130000 0.157624850 0.077257550 0.827217880 0.158216700 0.826754950 0.078366700 0.157687750 0.413001590 0.408977890 0.237309690 0.411196120 0.159190620 0.236851890 0.160314840 0.408542550 0.236970090 0.660777410 0.160249070 0.237409810 0.159739550 0.661168160 0.237592690 0.909072010 0.911871430 0.236806030 0.908041240 0.661326950 0.236457080 0.660061590 0.910618040 0.236974950 0.160611550 0.159677090 0.236870380 0.909903920 0.410258150 0.236920750 0.910688850 0.160408770 0.237064640 0.661054680 0.410015920 0.237840630 0.410731320 0.910171900 0.237011280 0.411894800 0.661069910 0.237104400 0.160874310 0.911322340 0.236928510 0.660409680 0.660454860 0.237086760 0.593079810 0.341564720 0.319790170 0.450057280 0.571384750 0.307446530 0.251876170 0.509900240 0.325151830 0.130513380 0.657142230 0.324333960 0.442323980 0.561620440 0.344176870 0.148992600 0.567978630 0.312972370 0.624128070 0.355239580 0.364691390 0.323894990 0.476615660 0.372615590 0.463873910 0.461875080 0.382775000 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) 0.65985412 0.66210853 0.00179571 0.40985601 0.91212774 0.00177806 0.40990548 0.66208841 0.00182503 0.15987971 0.91214585 0.00181188 0.90985291 0.41206972 0.00180850 0.90985903 0.16211177 0.00178273 0.65991845 0.41208649 0.00178641 0.15984821 0.16207208 0.00177148 0.90984752 0.91213972 0.00182628 0.90983431 0.66210698 0.00181203 0.65983311 0.91210250 0.00181436 0.15987591 0.66209200 0.00179710 0.65990379 0.16208486 0.00178899 0.40990930 0.41207459 0.00183128 0.40988084 0.16208242 0.00181724 0.15986983 0.41206692 0.00181597 0.74321737 0.74537420 0.08022793 0.74321972 0.49537865 0.08023675 0.49315792 0.74548398 0.08023936 0.99337458 0.49542019 0.08027021 0.49318952 0.99535302 0.08024426 0.24323674 0.24545106 0.08025798 0.24328544 0.99536907 0.08019632 0.99334754 0.24543260 0.08024354 0.49300218 0.49551845 0.08029141 0.24317855 0.74523809 0.08029751 0.24312291 0.49546079 0.08036972 0.99342676 0.74513538 0.08030688 0.74321303 0.24539994 0.08022037 0.74323194 0.99532658 0.08024001 0.49303368 0.24544704 0.08026840 0.99339068 0.99507533 0.08030233 0.32687703 0.32832570 0.15817694 0.07708940 0.57795746 0.15813509 0.07700279 0.32821992 0.15788692 0.82684296 0.57770260 0.15764558 0.57701147 0.07826374 0.15772824 0.57682932 0.82786806 0.15774641 0.32675678 0.07798977 0.15768946 0.82669240 0.82820913 0.15767496 0.57696486 0.57759226 0.15779421 0.57686435 0.32824987 0.15776559 0.32650818 0.57821856 0.15828066 0.82680900 0.32786384 0.15778531 0.32672969 0.82807396 0.15771343 0.07650273 0.07813000 0.15762485 0.07725755 0.82721788 0.15821670 0.82675495 0.07836670 0.15768775 0.41300159 0.40897789 0.23730969 0.41119612 0.15919062 0.23685189 0.16031484 0.40854255 0.23697009 0.66077741 0.16024907 0.23740981 0.15973955 0.66116816 0.23759269 0.90907201 0.91187143 0.23680603 0.90804124 0.66132695 0.23645708 0.66006159 0.91061804 0.23697495 0.16061155 0.15967709 0.23687038 0.90990392 0.41025815 0.23692075 0.91068885 0.16040877 0.23706464 0.66105468 0.41001592 0.23784063 0.41073132 0.91017190 0.23701128 0.41189480 0.66106991 0.23710440 0.16087431 0.91132234 0.23692851 0.66040968 0.66045486 0.23708676 0.59307981 0.34156472 0.31979017 0.45005728 0.57138475 0.30744653 0.25187617 0.50990024 0.32515183 0.13051338 0.65714223 0.32433396 0.44232398 0.56162044 0.34417687 0.14899260 0.56797863 0.31297237 0.62412807 0.35523958 0.36469139 0.32389499 0.47661566 0.37261559 0.46387391 0.46187508 0.38277500 position of ions in cartesian coordinates (Angst): 10.98610063 6.35725901 0.05216971 9.60036563 8.75782751 0.05165693 8.21483384 6.35706583 0.05302152 6.82900410 8.75800139 0.05263949 12.37173452 3.95650233 0.05254129 10.98617324 1.55652203 0.05179261 9.60082944 3.95666335 0.05189952 2.67065922 1.55614094 0.05146577 15.14378728 8.75794253 0.05305784 13.75759709 6.35724413 0.05264384 12.37169651 8.75758516 0.05271154 5.44280122 6.35710030 0.05221009 8.21479564 1.55626365 0.05197448 6.82893735 3.95654909 0.05320310 5.44280298 1.55624022 0.05279521 4.05673255 3.95647545 0.05275831 12.37191953 7.15673736 2.33081492 10.98610802 4.75639604 2.33107116 9.60014430 7.15779141 2.33114699 13.75977990 4.75679488 2.33204326 10.98563091 9.55691804 2.33128935 4.05738652 2.35670724 2.33168795 8.21505865 9.55707215 2.32989657 12.37368667 2.35652999 2.33126843 8.21274647 4.75773833 2.33265917 6.82728526 7.15543049 2.33283639 5.44204067 4.75718471 2.33493426 15.14464182 7.15444432 2.33310861 9.60028964 2.35621640 2.33059528 13.75767933 9.55666418 2.33116587 6.82683761 2.35666864 2.33199067 16.52977115 9.55425179 2.33297642 5.44410928 3.15243109 4.59542172 4.05856004 5.54927947 4.59420587 2.67319250 3.15141544 4.58699594 12.36958903 5.54683242 4.57998443 6.83111878 0.75145213 4.58238590 10.98449258 7.94880514 4.58291378 4.05505164 0.74882160 4.58125925 13.75658994 7.95207993 4.58083799 9.59860418 5.54577299 4.58430249 8.21527302 3.15170301 4.58347101 6.82528819 5.55178643 4.59843503 10.98424411 3.14799653 4.58404392 8.21280470 7.95078209 4.58195563 1.28128769 0.75016802 4.57938217 5.44218671 7.94256241 4.59657684 9.60057021 0.75244071 4.58120957 6.84605485 3.92681601 6.89441902 5.44135481 1.52847450 6.88111882 4.04212916 3.92263608 6.88455282 8.21430476 1.53863725 6.89732774 5.43616815 6.34823002 6.90264085 15.13370203 8.75536654 6.87978648 13.73339345 6.34975464 6.86964864 12.36600061 8.74333207 6.88469401 2.66584579 1.53314536 6.88165600 12.36225772 3.93910847 6.88311937 10.98593288 1.54017061 6.88729972 9.60194861 3.93678269 6.90984410 9.59922800 8.73904844 6.88574949 8.23124323 6.34728666 6.88845485 6.83546604 8.75009443 6.88334482 10.98309304 6.34138124 6.88794236 8.46886238 3.27954602 9.29067595 8.15718167 5.48617136 8.93206343 5.61913153 4.89582561 9.44644511 5.08982303 6.30957490 9.42268401 8.01731540 5.39241898 9.99916842 4.80042640 5.45346737 9.09260241 8.88889718 3.41084568 10.59516472 6.23308553 4.57624251 10.82538184 7.70330399 4.43471030 11.12053721 -------------------------------------------------------------------------------------------------------- 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 4597 (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) : 0.4232394E+04 (-0.2538850E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14326.532398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012051 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66438830 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -406200.76782899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47826016 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00162746 eigenvalues EBANDS = 2481.41371560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.39374032 eV energy without entropy = 4232.39211286 energy(sigma->0) = 4232.39319783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4333375E+04 (-0.3926078E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14326.532398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012051 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66438830 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -406200.76782899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47826016 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00157841 eigenvalues EBANDS = -1851.95848821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.98166936 eV energy without entropy = -100.98009095 energy(sigma->0) = -100.98114323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3234743E+03 (-0.3023900E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14326.532398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012051 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66438830 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -406200.76782899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47826016 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00523201 eigenvalues EBANDS = -2175.43961555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.45598628 eV energy without entropy = -424.46121829 energy(sigma->0) = -424.45773029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8593398E+01 (-0.8484409E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14326.532398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012051 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66438830 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -406200.76782899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47826016 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00900230 eigenvalues EBANDS = -2184.03678354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.04938398 eV energy without entropy = -433.05838628 energy(sigma->0) = -433.05238475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.3028954E+00 (-0.3019802E+00) number of electron 674.0000010 magnetization 69.8203275 augmentation part 188.5151659 magnetization 54.2675618 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14326.532398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10055E+02 rms(broyden)= 0.10055E+02 rms(prec ) = 0.10126E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66438830 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -406200.76782899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47826016 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00907863 eigenvalues EBANDS = -2184.33975532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.35227943 eV energy without entropy = -433.36135806 energy(sigma->0) = -433.35530564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9666 total energy-change (2. order) : 0.5250792E+02 (-0.1103437E+02) number of electron 674.0000011 magnetization 67.0977205 augmentation part 199.2437981 magnetization 49.6648831 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.620822 electrons x Angstroem Tr[quadrupol] -14315.605058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011276 eV added-field ion interaction 1.326788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72689E+01 rms(broyden)= 0.72683E+01 rms(prec ) = 0.77707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8982 0.8982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96785025 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405419.00007472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.40092498 PAW double counting = 52132.72308038 -50424.43230542 entropy T*S EENTRO = 0.02215459 eigenvalues EBANDS = -2831.27764129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.84435715 eV energy without entropy = -380.86651174 energy(sigma->0) = -380.85174201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.4244085E+03 (-0.4523737E+02) number of electron 674.0000009 magnetization 65.5976523 augmentation part 181.4671310 magnetization 47.9861470 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.547686 electrons x Angstroem Tr[quadrupol] -14333.657188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.254251 eV added-field ion interaction -111.672956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15606E+02 rms(broyden)= 0.15605E+02 rms(prec ) = 0.20600E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5918 1.0491 0.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1240.72513168 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -406204.26551261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.02476997 PAW double counting = 56130.08671645 -54455.36690629 entropy T*S EENTRO = -0.00318715 eigenvalues EBANDS = -2310.20554101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -805.25287488 eV energy without entropy = -805.24968773 energy(sigma->0) = -805.25181250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9940 total energy-change (2. order) : 0.3135837E+03 (-0.1000738E+02) number of electron 674.0000011 magnetization 62.7016078 augmentation part 195.5683238 magnetization 50.8065070 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.524797 electrons x Angstroem Tr[quadrupol] -14330.156159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.068019 eV added-field ion interaction 39.654241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89971E+01 rms(broyden)= 0.89967E+01 rms(prec ) = 0.10100E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6342 1.4091 0.3353 0.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.23855946 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405965.03188436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.96978029 PAW double counting = 58140.46793888 -56489.53683848 entropy T*S EENTRO = 0.00021859 eigenvalues EBANDS = -2364.52862088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.66919241 eV energy without entropy = -491.66941100 energy(sigma->0) = -491.66926527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) : 0.6345827E+02 (-0.7168560E+01) number of electron 674.0000010 magnetization 60.3546518 augmentation part 199.9682505 magnetization 50.1451891 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.856708 electrons x Angstroem Tr[quadrupol] -14309.695279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021472 eV added-field ion interaction -17.167537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62112E+01 rms(broyden)= 0.62111E+01 rms(prec ) = 0.84907E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7021 1.6832 0.6542 0.3510 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.46332908 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405305.75578296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.37825049 PAW double counting = 60973.19429044 -59352.58984172 entropy T*S EENTRO = -0.00339249 eigenvalues EBANDS = -2878.64943237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.21092545 eV energy without entropy = -428.20753296 energy(sigma->0) = -428.20979462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) : 0.5868535E+02 (-0.3124175E+01) number of electron 674.0000011 magnetization 58.2892833 augmentation part 199.6026387 magnetization 42.6116613 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -1.440566 electrons x Angstroem Tr[quadrupol] -14337.921655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.060712 eV added-field ion interaction -20.271205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23535E+01 rms(broyden)= 0.23530E+01 rms(prec ) = 0.27231E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7181 1.9177 0.6120 0.6120 0.3274 0.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.32042097 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405970.26920863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82600293 PAW double counting = 61192.21379460 -59566.00612892 entropy T*S EENTRO = -0.03885136 eigenvalues EBANDS = -2161.32325778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.52557410 eV energy without entropy = -369.48672274 energy(sigma->0) = -369.51262364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) : 0.1285108E+01 (-0.1313847E+01) number of electron 674.0000011 magnetization 56.8251134 augmentation part 201.2159484 magnetization 40.9650246 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.330669 electrons x Angstroem Tr[quadrupol] -14332.588700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003199 eV added-field ion interaction -3.666475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23784E+01 rms(broyden)= 0.23780E+01 rms(prec ) = 0.26348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6956 2.1183 0.6114 0.5118 0.5118 0.2990 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98266338 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405802.51726886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.87810461 PAW double counting = 61842.90858978 -60222.18948489 entropy T*S EENTRO = -0.01547125 eigenvalues EBANDS = -2339.03925256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.24046569 eV energy without entropy = -368.22499445 energy(sigma->0) = -368.23530861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) :-0.1654464E+01 (-0.3661592E+00) number of electron 674.0000011 magnetization 55.2207371 augmentation part 201.1629204 magnetization 37.7125837 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.267355 electrons x Angstroem Tr[quadrupol] -14331.677616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002091 eV added-field ion interaction 7.750586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20163E+01 rms(broyden)= 0.20162E+01 rms(prec ) = 0.25382E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6709 2.1891 0.5679 0.5679 0.6546 0.1212 0.2976 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.40083254 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405794.70366066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.83595423 PAW double counting = 62237.78716839 -60620.13337414 entropy T*S EENTRO = 0.00598634 eigenvalues EBANDS = -2355.83949039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.89492960 eV energy without entropy = -369.90091594 energy(sigma->0) = -369.89692505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) :-0.2098658E+01 (-0.2476095E+00) number of electron 674.0000011 magnetization 53.6160499 augmentation part 200.9111117 magnetization 37.7034135 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.399389 electrons x Angstroem Tr[quadrupol] -14327.528848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004667 eV added-field ion interaction 12.769855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13663E+01 rms(broyden)= 0.13662E+01 rms(prec ) = 0.14492E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6747 2.0976 0.7085 0.7085 0.6048 0.6048 0.1212 0.2763 0.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.41752610 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405732.92340041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.91856085 PAW double counting = 62521.78163835 -60906.43258081 entropy T*S EENTRO = -0.00381684 eigenvalues EBANDS = -2419.50316862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.99358729 eV energy without entropy = -371.98977046 energy(sigma->0) = -371.99231501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.5068017E+01 (-0.1810366E+00) number of electron 674.0000011 magnetization 52.4770951 augmentation part 200.7735425 magnetization 36.3005804 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.428957 electrons x Angstroem Tr[quadrupol] -14324.106041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005383 eV added-field ion interaction 8.595849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13652E+01 rms(broyden)= 0.13651E+01 rms(prec ) = 0.15365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6462 2.0146 0.8996 0.8996 0.5312 0.5312 0.1212 0.2758 0.2712 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.24280394 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405676.01886008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.83990066 PAW double counting = 62346.94722969 -60728.99759832 entropy T*S EENTRO = -0.00039021 eigenvalues EBANDS = -2476.82634452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.06160476 eV energy without entropy = -377.06121454 energy(sigma->0) = -377.06147469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.2887495E+01 (-0.9407907E-01) number of electron 674.0000011 magnetization 49.4654496 augmentation part 200.6105052 magnetization 33.4422471 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.444402 electrons x Angstroem Tr[quadrupol] -14324.306480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005778 eV added-field ion interaction 24.816575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10695E+01 rms(broyden)= 0.10694E+01 rms(prec ) = 0.12326E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7036 1.7501 1.3362 1.3362 0.5279 0.5279 0.5955 0.1212 0.3129 0.3129 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.46313518 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405673.18399241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.92347150 PAW double counting = 62169.70780393 -60549.14457570 entropy T*S EENTRO = -0.00578719 eigenvalues EBANDS = -2499.46080904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.94909966 eV energy without entropy = -379.94331247 energy(sigma->0) = -379.94717059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11554 total energy-change (2. order) :-0.7625249E+01 (-0.2462904E+00) number of electron 674.0000011 magnetization 47.4521132 augmentation part 200.3221944 magnetization 32.6999389 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.660722 electrons x Angstroem Tr[quadrupol] -14323.788571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012772 eV added-field ion interaction 44.781856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10807E+01 rms(broyden)= 0.10807E+01 rms(prec ) = 0.11851E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7076 1.8656 1.8656 0.9174 0.7929 0.5492 0.5492 0.1212 0.3165 0.3165 0.2718 0.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.42142170 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405660.86823094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.97020102 PAW double counting = 62175.66797235 -60554.02000708 entropy T*S EENTRO = -0.00195018 eigenvalues EBANDS = -2535.49540919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.57434823 eV energy without entropy = -387.57239805 energy(sigma->0) = -387.57369817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10534 total energy-change (2. order) :-0.2470209E+01 (-0.7160998E-01) number of electron 674.0000011 magnetization 45.9491487 augmentation part 200.2761233 magnetization 31.4750225 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.777966 electrons x Angstroem Tr[quadrupol] -14323.551273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017706 eV added-field ion interaction 57.370634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73502E+00 rms(broyden)= 0.73501E+00 rms(prec ) = 0.78627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7037 1.9126 1.9126 0.8922 0.8922 0.5733 0.5733 0.4544 0.1212 0.3133 0.2955 0.2955 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.00526554 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405646.30587619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.95858615 PAW double counting = 62220.82263529 -60599.46343596 entropy T*S EENTRO = -0.00167135 eigenvalues EBANDS = -2562.81171478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.04455720 eV energy without entropy = -390.04288585 energy(sigma->0) = -390.04400008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.2079288E+01 (-0.2599662E-01) number of electron 674.0000011 magnetization 43.6620366 augmentation part 200.3330698 magnetization 29.6574916 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.812506 electrons x Angstroem Tr[quadrupol] -14323.256533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019314 eV added-field ion interaction 62.341969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69460E+00 rms(broyden)= 0.69460E+00 rms(prec ) = 0.74205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7240 2.0373 2.0373 0.9335 0.9335 0.5657 0.5657 0.5675 0.5675 0.1212 0.3131 0.3131 0.2461 0.2110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.97499368 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405632.12917249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.30033896 PAW double counting = 62207.89137128 -60586.68357433 entropy T*S EENTRO = -0.00546348 eigenvalues EBANDS = -2582.22399249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.12384478 eV energy without entropy = -392.11838130 energy(sigma->0) = -392.12202362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11249 total energy-change (2. order) :-0.2541902E+01 (-0.4993420E-01) number of electron 674.0000011 magnetization 39.1713551 augmentation part 200.3700640 magnetization 26.0038659 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.835848 electrons x Angstroem Tr[quadrupol] -14322.412902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020439 eV added-field ion interaction 59.145279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68783E+00 rms(broyden)= 0.68782E+00 rms(prec ) = 0.74896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7773 2.5651 1.9729 1.2208 1.2208 0.5510 0.5510 0.6619 0.6619 0.1212 0.3098 0.3098 0.2814 0.2455 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.77717790 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405618.14006281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.54435249 PAW double counting = 62167.86308769 -60546.51269684 entropy T*S EENTRO = -0.01204487 eigenvalues EBANDS = -2593.93721478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.66574713 eV energy without entropy = -394.65370226 energy(sigma->0) = -394.66173217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12601 total energy-change (2. order) :-0.3834023E+01 (-0.1504221E+00) number of electron 674.0000011 magnetization 35.0267933 augmentation part 200.3472679 magnetization 23.4584803 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.860288 electrons x Angstroem Tr[quadrupol] -14322.031018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021652 eV added-field ion interaction 53.174267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64591E+00 rms(broyden)= 0.64590E+00 rms(prec ) = 0.68553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8064 3.0670 2.0840 1.3549 1.3549 0.5533 0.5533 0.6718 0.6718 0.1212 0.3647 0.2948 0.2948 0.2818 0.2084 0.2191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.80495327 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405617.67098781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.00578309 PAW double counting = 62080.28061368 -60458.25101588 entropy T*S EENTRO = -0.01177545 eigenvalues EBANDS = -2590.40899536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.49977037 eV energy without entropy = -398.48799492 energy(sigma->0) = -398.49584522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12317 total energy-change (2. order) :-0.3679554E+01 (-0.1099498E+00) number of electron 674.0000011 magnetization 29.2174274 augmentation part 200.2011934 magnetization 18.9295217 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.810124 electrons x Angstroem Tr[quadrupol] -14322.048592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019200 eV added-field ion interaction 42.822339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49716E+00 rms(broyden)= 0.49715E+00 rms(prec ) = 0.52601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9070 4.4613 2.2525 1.4932 1.4932 0.7109 0.7109 0.5582 0.5582 0.5437 0.1212 0.3288 0.3088 0.3088 0.2530 0.2091 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.45547622 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405628.63898549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.22844503 PAW double counting = 61985.77792487 -60362.85575384 entropy T*S EENTRO = -0.01491187 eigenvalues EBANDS = -2570.88317309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.17932409 eV energy without entropy = -402.16441222 energy(sigma->0) = -402.17435347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12979 total energy-change (2. order) :-0.4512347E+01 (-0.1731404E+00) number of electron 674.0000011 magnetization 25.5117248 augmentation part 199.9914238 magnetization 17.3261327 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.647232 electrons x Angstroem Tr[quadrupol] -14323.265621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012255 eV added-field ion interaction 28.418707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47180E+00 rms(broyden)= 0.47178E+00 rms(prec ) = 0.49805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9358 5.2851 2.3273 1.5458 1.5458 0.7235 0.7235 0.5584 0.5584 0.4777 0.4777 0.1212 0.3030 0.3030 0.2897 0.2587 0.2093 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.05878887 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405659.93156081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68300254 PAW double counting = 61840.74667786 -60216.74671019 entropy T*S EENTRO = -0.02087226 eigenvalues EBANDS = -2527.23265151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.69167140 eV energy without entropy = -406.67079914 energy(sigma->0) = -406.68471398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11940 total energy-change (2. order) :-0.1999996E+01 (-0.6551953E-01) number of electron 674.0000011 magnetization 24.2473050 augmentation part 199.8919288 magnetization 17.7173214 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.489551 electrons x Angstroem Tr[quadrupol] -14324.619162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007011 eV added-field ion interaction 20.034578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49268E+00 rms(broyden)= 0.49267E+00 rms(prec ) = 0.51960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8952 5.3442 2.3462 1.5580 1.5580 0.7193 0.7193 0.5584 0.5584 0.4816 0.4816 0.1212 0.3026 0.3026 0.2760 0.2684 0.2090 0.2019 0.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.67990390 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405683.08493933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.08924495 PAW double counting = 61756.69350851 -60132.29908072 entropy T*S EENTRO = -0.02842603 eigenvalues EBANDS = -2496.49353300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.69166763 eV energy without entropy = -408.66324160 energy(sigma->0) = -408.68219228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.5200042E+00 (-0.9240973E-02) number of electron 674.0000011 magnetization 24.5439548 augmentation part 199.8683517 magnetization 18.6547969 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.419926 electrons x Angstroem Tr[quadrupol] -14325.199507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005159 eV added-field ion interaction 15.932330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48871E+00 rms(broyden)= 0.48871E+00 rms(prec ) = 0.51404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8730 5.2917 2.3184 1.5403 1.5403 0.7295 0.7295 0.5580 0.5580 0.3939 0.5116 0.5116 0.1212 0.3023 0.3023 0.3019 0.2612 0.2116 0.2116 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.57950871 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405692.00711856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64468576 PAW double counting = 61732.11560982 -60107.69512321 entropy T*S EENTRO = -0.02860624 eigenvalues EBANDS = -2483.57228223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21167187 eV energy without entropy = -409.18306562 energy(sigma->0) = -409.20213645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) : 0.8323679E-01 (-0.1088731E-02) number of electron 674.0000011 magnetization 26.6158059 augmentation part 199.8726438 magnetization 20.5598206 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.430844 electrons x Angstroem Tr[quadrupol] -14324.985353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005431 eV added-field ion interaction 15.061069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48834E+00 rms(broyden)= 0.48834E+00 rms(prec ) = 0.51630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8945 5.2753 2.2743 1.3571 1.5098 1.5098 0.7582 0.7582 0.5572 0.5572 0.5726 0.5726 0.1212 0.3086 0.3086 0.3130 0.2853 0.2510 0.2094 0.2008 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.70797592 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405689.87259246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.72112228 PAW double counting = 61737.48576167 -60113.07065057 entropy T*S EENTRO = -0.02865561 eigenvalues EBANDS = -2484.82305038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.12843507 eV energy without entropy = -409.09977947 energy(sigma->0) = -409.11888320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11891 total energy-change (2. order) : 0.5817911E+00 (-0.8503126E-02) number of electron 674.0000011 magnetization 29.4680757 augmentation part 199.9122618 magnetization 22.1931515 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.532967 electrons x Angstroem Tr[quadrupol] -14324.044962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008310 eV added-field ion interaction 18.631006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45922E+00 rms(broyden)= 0.45922E+00 rms(prec ) = 0.47449E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9711 5.3781 2.9930 2.2843 1.5228 1.5228 0.8390 0.8390 0.5564 0.5564 0.6249 0.6249 0.4778 0.1212 0.3247 0.3072 0.3072 0.2713 0.2533 0.2096 0.1989 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.27503352 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405675.87623770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27834539 PAW double counting = 61766.95914189 -60142.57942474 entropy T*S EENTRO = -0.02535213 eigenvalues EBANDS = -2502.32980434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.54664401 eV energy without entropy = -408.52129188 energy(sigma->0) = -408.53819330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12451 total energy-change (2. order) : 0.1898106E+00 (-0.9919203E-02) number of electron 674.0000011 magnetization 34.3190594 augmentation part 199.9472846 magnetization 25.6305376 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.618475 electrons x Angstroem Tr[quadrupol] -14323.164529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011191 eV added-field ion interaction 21.620132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46749E+00 rms(broyden)= 0.46748E+00 rms(prec ) = 0.47483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 5.5239 5.1234 2.3333 1.5270 1.5270 0.9040 0.9040 0.5568 0.5568 0.6468 0.6468 0.5219 0.1212 0.3560 0.3059 0.3059 0.2985 0.2538 0.2431 0.2095 0.1986 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.26127900 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405661.50180659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.58990108 PAW double counting = 61790.07930196 -60165.80047774 entropy T*S EENTRO = -0.01375017 eigenvalues EBANDS = -2519.72293506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.35683343 eV energy without entropy = -408.34308326 energy(sigma->0) = -408.35225004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13371 total energy-change (2. order) : 0.5822107E+00 (-0.1609428E-01) number of electron 674.0000011 magnetization 26.3241994 augmentation part 199.9639233 magnetization 16.1611874 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.723044 electrons x Angstroem Tr[quadrupol] -14321.445627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015295 eV added-field ion interaction 23.118261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62591E+00 rms(broyden)= 0.62591E+00 rms(prec ) = 0.63198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9913 6.8398 2.2929 1.5798 1.5798 1.5980 1.5980 0.9074 0.9074 0.5568 0.5568 0.6746 0.6746 0.5567 0.1212 0.3492 0.3069 0.3069 0.3046 0.2544 0.2472 0.2095 0.1986 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.75530433 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405637.84259315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53738224 PAW double counting = 61815.72935401 -60191.44471242 entropy T*S EENTRO = -0.00821905 eigenvalues EBANDS = -2545.25279275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.77462271 eV energy without entropy = -407.76640366 energy(sigma->0) = -407.77188302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14720 total energy-change (2. order) :-0.1616021E+01 (-0.4664052E-01) number of electron 674.0000011 magnetization 18.5532027 augmentation part 199.9443237 magnetization 10.9929462 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.458768 electrons x Angstroem Tr[quadrupol] -14324.797501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006157 eV added-field ion interaction 16.037219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53619E+00 rms(broyden)= 0.53618E+00 rms(prec ) = 0.55477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1163 9.4857 2.2936 1.9535 1.9535 1.6850 1.6850 0.9309 0.9309 0.5570 0.5570 0.6709 0.6709 0.5589 0.1212 0.4145 0.3095 0.3095 0.3216 0.2936 0.2549 0.2454 0.2096 0.1986 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.68339985 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405681.14888156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63513923 PAW double counting = 61751.67296281 -60127.65449868 entropy T*S EENTRO = -0.02363949 eigenvalues EBANDS = -2494.30678032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.39064408 eV energy without entropy = -409.36700458 energy(sigma->0) = -409.38276425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15311 total energy-change (2. order) :-0.1039319E+01 (-0.5986688E-01) number of electron 674.0000011 magnetization 9.8379499 augmentation part 199.8960106 magnetization 5.9082886 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.130591 electrons x Angstroem Tr[quadrupol] -14327.986698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000499 eV added-field ion interaction 2.227268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65614E+00 rms(broyden)= 0.65612E+00 rms(prec ) = 0.68509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2668 13.5286 2.3067 2.0951 2.0951 1.7548 1.7548 0.9644 0.9644 0.5571 0.5571 0.6714 0.6714 0.5453 0.5453 0.1212 0.3346 0.3098 0.3098 0.2987 0.2563 0.2484 0.2096 0.1985 0.1801 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.87910713 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405724.24221022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59987749 PAW double counting = 61679.27659053 -60055.51767873 entropy T*S EENTRO = -0.01542249 eigenvalues EBANDS = -2437.16188117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.42996337 eV energy without entropy = -410.41454089 energy(sigma->0) = -410.42482254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15098 total energy-change (2. order) :-0.1085907E+01 (-0.4488825E-01) number of electron 674.0000011 magnetization 4.1543652 augmentation part 199.8795602 magnetization 2.5611476 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.087588 electrons x Angstroem Tr[quadrupol] -14331.710985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction -4.891159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47785E+00 rms(broyden)= 0.47782E+00 rms(prec ) = 0.49143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 16.2711 2.2771 2.0693 2.0693 1.8151 1.8151 0.9337 0.9337 0.6976 0.6976 0.5571 0.5571 0.5624 0.5624 0.1212 0.3263 0.3263 0.3132 0.3043 0.3043 0.2543 0.2426 0.2096 0.1986 0.1801 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.76095390 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405770.35062845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55027771 PAW double counting = 61602.23698234 -59978.60345607 entropy T*S EENTRO = 0.01536416 eigenvalues EBANDS = -2383.87701791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51587022 eV energy without entropy = -411.53123438 energy(sigma->0) = -411.52099161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12868 total energy-change (2. order) :-0.4076745E+00 (-0.1209829E-01) number of electron 674.0000011 magnetization 4.2265122 augmentation part 199.8972779 magnetization 3.4711680 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.228629 electrons x Angstroem Tr[quadrupol] -14333.445994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001529 eV added-field ion interaction -16.177948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34061E+00 rms(broyden)= 0.34060E+00 rms(prec ) = 0.35586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 16.4230 2.2190 2.0821 2.0821 1.8262 1.8262 0.8335 0.8335 0.7637 0.7637 0.5567 0.5567 0.6618 0.4883 0.4100 0.4100 0.1212 0.3104 0.3104 0.3209 0.2905 0.2564 0.2458 0.2096 0.1986 0.1787 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.47286084 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405794.26453984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08172483 PAW double counting = 61585.26182404 -59961.98098797 entropy T*S EENTRO = 0.00576923 eigenvalues EBANDS = -2348.25184992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.92354470 eV energy without entropy = -411.92931393 energy(sigma->0) = -411.92546778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10330 total energy-change (2. order) :-0.1345311E+00 (-0.1022248E-02) number of electron 674.0000011 magnetization 5.0719994 augmentation part 199.9158991 magnetization 4.3501760 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.220987 electrons x Angstroem Tr[quadrupol] -14333.193741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001429 eV added-field ion interaction -17.615280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28760E+00 rms(broyden)= 0.28760E+00 rms(prec ) = 0.29697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 18.2438 2.2031 2.2031 2.0393 1.9760 1.9760 1.0834 1.0834 0.8552 0.8552 0.5569 0.5569 0.6519 0.6010 0.6010 0.5230 0.1212 0.3438 0.3087 0.3087 0.3068 0.2936 0.2551 0.2445 0.2095 0.1986 0.1793 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.03562922 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405787.37104818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88789066 PAW double counting = 61619.76672449 -59996.85589216 entropy T*S EENTRO = 0.00492997 eigenvalues EBANDS = -2353.27796393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.05807583 eV energy without entropy = -412.06300580 energy(sigma->0) = -412.05971915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11902 total energy-change (2. order) :-0.4481959E+00 (-0.4185112E-02) number of electron 674.0000011 magnetization 4.4260217 augmentation part 199.9876383 magnetization 3.5635357 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.209685 electrons x Angstroem Tr[quadrupol] -14332.468620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001286 eV added-field ion interaction -17.339968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26204E+00 rms(broyden)= 0.26204E+00 rms(prec ) = 0.28209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 19.9499 2.1819 2.1819 2.1404 2.1404 1.7120 1.1139 1.1139 0.9598 0.9598 0.5570 0.5570 0.6385 0.6385 0.5457 0.5457 0.1212 0.3717 0.3506 0.3093 0.3093 0.2996 0.2650 0.2552 0.2444 0.2095 0.1985 0.1793 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.31108381 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405761.97540539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.27207925 PAW double counting = 61684.96178824 -60062.83269823 entropy T*S EENTRO = 0.00498499 eigenvalues EBANDS = -2377.99975846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50627170 eV energy without entropy = -412.51125669 energy(sigma->0) = -412.50793337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.3208689E-01 (-0.1925486E-02) number of electron 674.0000011 magnetization 3.7744449 augmentation part 200.0334617 magnetization 3.0378238 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.196164 electrons x Angstroem Tr[quadrupol] -14332.474209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001126 eV added-field ion interaction -16.221848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21398E+00 rms(broyden)= 0.21398E+00 rms(prec ) = 0.22845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 20.9536 2.3199 2.3199 2.0964 2.0964 1.5278 1.0957 1.0957 1.0978 1.0978 0.5570 0.5570 0.6750 0.6750 0.5388 0.5155 0.5155 0.1212 0.3531 0.3094 0.3094 0.3034 0.2917 0.2552 0.2453 0.2095 0.1986 0.2233 0.1793 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.42936442 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405751.08333595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07028284 PAW double counting = 61705.22546439 -60083.53387650 entropy T*S EENTRO = 0.00445030 eigenvalues EBANDS = -2389.40236218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53835859 eV energy without entropy = -412.54280889 energy(sigma->0) = -412.53984203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10483 total energy-change (2. order) :-0.1601913E+00 (-0.1144475E-02) number of electron 674.0000011 magnetization 3.2092420 augmentation part 200.0584220 magnetization 2.5967264 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.185419 electrons x Angstroem Tr[quadrupol] -14332.438724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001006 eV added-field ion interaction -14.780045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16903E+00 rms(broyden)= 0.16903E+00 rms(prec ) = 0.17912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 21.7490 2.4879 2.4879 1.9697 1.9697 1.5343 1.2677 1.2677 1.0838 1.0838 0.7197 0.7197 0.5569 0.5569 0.5832 0.5302 0.5302 0.1212 0.3679 0.3271 0.3092 0.3092 0.2990 0.2711 0.2550 0.2439 0.2095 0.1985 0.1718 0.1798 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.87128685 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405742.63687459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.78957029 PAW double counting = 61718.98982129 -60097.58881617 entropy T*S EENTRO = 0.00322703 eigenvalues EBANDS = -2398.87841871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69854992 eV energy without entropy = -412.70177695 energy(sigma->0) = -412.69962560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10754 total energy-change (2. order) :-0.2392403E+00 (-0.1178145E-02) number of electron 674.0000011 magnetization 2.8874352 augmentation part 200.0822570 magnetization 2.3887868 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.160412 electrons x Angstroem Tr[quadrupol] -14332.137814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000753 eV added-field ion interaction -12.308104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12219E+00 rms(broyden)= 0.12219E+00 rms(prec ) = 0.12792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 22.2421 2.5251 2.5251 1.8712 1.8712 1.7344 1.4492 1.4492 0.9989 0.9989 0.7564 0.7564 0.5569 0.5569 0.5981 0.5415 0.5415 0.4360 0.1212 0.3463 0.3098 0.3098 0.3049 0.3049 0.2559 0.2559 0.2447 0.2095 0.1986 0.1793 0.1716 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.34348044 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405727.68593343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42224676 PAW double counting = 61732.99629406 -60111.84987203 entropy T*S EENTRO = 0.00139216 eigenvalues EBANDS = -2415.91705227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.93779022 eV energy without entropy = -412.93918239 energy(sigma->0) = -412.93825428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10671 total energy-change (2. order) :-0.2657616E+00 (-0.6946933E-03) number of electron 674.0000011 magnetization 2.2839757 augmentation part 200.1077088 magnetization 1.8628974 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.112774 electrons x Angstroem Tr[quadrupol] -14331.502631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000372 eV added-field ion interaction -8.316470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98556E-01 rms(broyden)= 0.98553E-01 rms(prec ) = 0.10392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 22.7196 2.7838 2.7838 2.1274 1.8251 1.8251 1.4808 1.4808 0.8748 0.8748 0.9274 0.9274 0.5569 0.5569 0.6596 0.6596 0.5305 0.5305 0.4436 0.1212 0.3432 0.3098 0.3098 0.3024 0.3024 0.2548 0.2548 0.2437 0.2095 0.1986 0.1793 0.1716 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.33549588 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405704.53110770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05229216 PAW double counting = 61736.07795137 -60114.99109976 entropy T*S EENTRO = 0.00062489 eigenvalues EBANDS = -2442.89936279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20355187 eV energy without entropy = -413.20417675 energy(sigma->0) = -413.20376016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11763 total energy-change (2. order) :-0.1563878E+00 (-0.1367033E-02) number of electron 674.0000011 magnetization 1.6418339 augmentation part 200.1376201 magnetization 1.3465938 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.040048 electrons x Angstroem Tr[quadrupol] -14330.486255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -2.833822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90198E-01 rms(broyden)= 0.90191E-01 rms(prec ) = 0.10088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 22.8822 3.1655 3.1655 2.2570 1.8433 1.8433 1.4356 1.4356 1.0200 0.9275 0.9275 0.8930 0.7027 0.7027 0.5569 0.5569 0.5251 0.5251 0.4684 0.1212 0.3498 0.3094 0.3094 0.3224 0.2964 0.2964 0.2552 0.2507 0.2439 0.2095 0.1986 0.1793 0.1716 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81846853 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405671.38074718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78090313 PAW double counting = 61736.07302299 -60114.97069658 entropy T*S EENTRO = -0.00034755 eigenvalues EBANDS = -2481.43219707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.35993964 eV energy without entropy = -413.35959209 energy(sigma->0) = -413.35982379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12096 total energy-change (2. order) :-0.6523355E-01 (-0.1522899E-02) number of electron 674.0000011 magnetization 1.3711241 augmentation part 200.1654979 magnetization 1.2026320 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.043946 electrons x Angstroem Tr[quadrupol] -14329.244079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 2.847398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62952E-01 rms(broyden)= 0.62942E-01 rms(prec ) = 0.70911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4514 22.8788 3.4806 3.4806 2.3134 1.8596 1.8596 1.4054 1.4054 1.1930 0.9521 0.9521 0.8022 0.7321 0.7321 0.5569 0.5569 0.5432 0.5432 0.5178 0.4128 0.1212 0.3446 0.3101 0.3101 0.3023 0.3023 0.2631 0.2554 0.2452 0.2401 0.2095 0.1986 0.1793 0.1716 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.49967884 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405634.81996022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58854376 PAW double counting = 61745.63493401 -60124.58350914 entropy T*S EENTRO = -0.00157055 eigenvalues EBANDS = -2523.49494398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42517319 eV energy without entropy = -413.42360264 energy(sigma->0) = -413.42464967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11443 total energy-change (2. order) :-0.9117599E-01 (-0.8090400E-03) number of electron 674.0000011 magnetization 1.0470499 augmentation part 200.1799296 magnetization 0.9224893 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.101539 electrons x Angstroem Tr[quadrupol] -14328.111084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000302 eV added-field ion interaction 4.155417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59102E-01 rms(broyden)= 0.59097E-01 rms(prec ) = 0.63152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4515 23.0016 3.7491 3.7491 2.4926 1.8778 1.8778 1.3841 1.3841 1.3153 0.9425 0.9425 0.8143 0.8143 0.5569 0.5569 0.6477 0.6477 0.5950 0.5950 0.4356 0.1212 0.3525 0.3092 0.3092 0.3123 0.3123 0.2929 0.2549 0.2510 0.2438 0.2095 0.1986 0.1793 0.1872 0.1716 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.80745300 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405608.76538990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41943560 PAW double counting = 61756.38753387 -60135.37549251 entropy T*S EENTRO = -0.00205098 eigenvalues EBANDS = -2550.73949234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51634917 eV energy without entropy = -413.51429819 energy(sigma->0) = -413.51566551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12077 total energy-change (2. order) :-0.1020190E+00 (-0.1241495E-02) number of electron 674.0000011 magnetization 0.6931762 augmentation part 200.1929393 magnetization 0.6089810 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.181179 electrons x Angstroem Tr[quadrupol] -14326.692113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000960 eV added-field ion interaction 6.874071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53350E-01 rms(broyden)= 0.53345E-01 rms(prec ) = 0.56076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 23.2750 4.4670 3.0129 3.0129 1.8868 1.8868 1.5582 1.3634 1.3634 0.9188 0.9188 0.9261 0.9261 0.5569 0.5569 0.6786 0.6786 0.5426 0.5426 0.4594 0.4594 0.1212 0.3420 0.3097 0.3097 0.3053 0.3053 0.2745 0.2538 0.2520 0.2434 0.2095 0.1986 0.1793 0.1717 0.1667 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.52544802 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405576.43164194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23463737 PAW double counting = 61766.50772219 -60145.49111870 entropy T*S EENTRO = -0.00213381 eigenvalues EBANDS = -2585.71293541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61836819 eV energy without entropy = -413.61623438 energy(sigma->0) = -413.61765692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11659 total energy-change (2. order) :-0.8461097E-01 (-0.8906518E-03) number of electron 674.0000011 magnetization 0.2609702 augmentation part 200.2055255 magnetization 0.2203360 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.236254 electrons x Angstroem Tr[quadrupol] -14325.488894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001633 eV added-field ion interaction 7.553878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40181E-01 rms(broyden)= 0.40177E-01 rms(prec ) = 0.42259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 23.6439 5.8682 2.8689 2.8689 1.8896 1.8896 2.0497 1.3941 1.3941 0.9254 0.9254 0.9841 0.9841 0.7202 0.7202 0.5569 0.5569 0.6152 0.5416 0.5416 0.4630 0.1212 0.3703 0.3367 0.3097 0.3097 0.3024 0.3024 0.2641 0.2546 0.2473 0.2429 0.2095 0.1986 0.1793 0.1716 0.1675 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.20458308 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405550.62244303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08593130 PAW double counting = 61773.48647859 -60152.47281396 entropy T*S EENTRO = -0.00206808 eigenvalues EBANDS = -2612.13430115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.70297916 eV energy without entropy = -413.70091108 energy(sigma->0) = -413.70228980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11694 total energy-change (2. order) :-0.8233797E-01 (-0.7465906E-03) number of electron 674.0000011 magnetization 0.0687173 augmentation part 200.2133932 magnetization 0.0844073 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.265489 electrons x Angstroem Tr[quadrupol] -14324.501197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002062 eV added-field ion interaction 6.112256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38119E-01 rms(broyden)= 0.38118E-01 rms(prec ) = 0.40502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5024 23.7765 6.7901 2.8469 2.8469 2.3968 1.8887 1.8887 1.4119 1.4119 1.0587 1.0587 0.9267 0.9267 0.7254 0.7254 0.5569 0.5569 0.6256 0.5601 0.5601 0.5300 0.4280 0.1212 0.3413 0.3091 0.3091 0.3233 0.3024 0.2953 0.2569 0.2505 0.2505 0.2427 0.2095 0.1986 0.1793 0.1716 0.1673 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.76253193 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405532.26977890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95717746 PAW double counting = 61780.60603818 -60159.64850381 entropy T*S EENTRO = -0.00206460 eigenvalues EBANDS = -2628.94237147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.78531713 eV energy without entropy = -413.78325253 energy(sigma->0) = -413.78462893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11252 total energy-change (2. order) :-0.4002018E-01 (-0.3912092E-03) number of electron 674.0000011 magnetization -0.0306351 augmentation part 200.2137066 magnetization 0.0050517 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.271471 electrons x Angstroem Tr[quadrupol] -14324.073211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002156 eV added-field ion interaction 7.059927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32897E-01 rms(broyden)= 0.32896E-01 rms(prec ) = 0.35325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5309 23.9071 8.2164 2.9541 2.9541 2.4645 1.8866 1.8866 1.3851 1.3851 1.1902 1.1902 0.9251 0.9251 0.5569 0.5569 0.7338 0.7338 0.6978 0.6978 0.5407 0.5407 0.4474 0.1212 0.3791 0.3488 0.3097 0.3097 0.3030 0.3030 0.2931 0.2095 0.2551 0.2551 0.2457 0.2422 0.1986 0.1793 0.1716 0.1673 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.71010915 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405524.26284811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90681928 PAW double counting = 61786.41172444 -60165.50525413 entropy T*S EENTRO = -0.00221948 eigenvalues EBANDS = -2637.83532255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82533731 eV energy without entropy = -413.82311783 energy(sigma->0) = -413.82459748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.4000294E-01 (-0.3502439E-03) number of electron 674.0000011 magnetization -0.0772879 augmentation part 200.2054009 magnetization -0.0336414 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.270412 electrons x Angstroem Tr[quadrupol] -14323.756402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002139 eV added-field ion interaction 7.032392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26096E-01 rms(broyden)= 0.26095E-01 rms(prec ) = 0.28077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 24.0102 8.9416 3.1027 3.1027 2.3435 1.8862 1.8862 1.3599 1.3599 1.3764 1.1903 0.9250 0.9250 0.7841 0.7841 0.7342 0.7342 0.5569 0.5569 0.5381 0.5381 0.5111 0.4381 0.1212 0.3621 0.3374 0.3095 0.3095 0.3020 0.3020 0.2789 0.2095 0.2554 0.2523 0.2454 0.2419 0.1986 0.1793 0.1716 0.1673 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.68259074 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405520.22667943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87909764 PAW double counting = 61786.12544913 -60165.19150285 entropy T*S EENTRO = -0.00209232 eigenvalues EBANDS = -2641.88385725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.86534025 eV energy without entropy = -413.86324794 energy(sigma->0) = -413.86464281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10909 total energy-change (2. order) :-0.3113191E-01 (-0.1093881E-03) number of electron 674.0000011 magnetization -0.1181405 augmentation part 200.1995067 magnetization -0.0686742 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.259965 electrons x Angstroem Tr[quadrupol] -14323.702487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001977 eV added-field ion interaction 6.760722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19243E-01 rms(broyden)= 0.19242E-01 rms(prec ) = 0.20795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5514 24.0424 9.6446 3.3155 3.3155 1.8882 1.8882 2.0606 1.8793 1.3667 1.3667 1.2422 0.9243 0.9243 0.9299 0.9299 0.7193 0.7193 0.5569 0.5569 0.5794 0.5498 0.5498 0.4476 0.1212 0.3982 0.3442 0.3095 0.3095 0.3195 0.3007 0.3007 0.2729 0.2095 0.2545 0.2528 0.2449 0.2418 0.1986 0.1793 0.1716 0.1673 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.41108273 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405520.72956439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86273942 PAW double counting = 61782.34083670 -60161.37054281 entropy T*S EENTRO = -0.00193718 eigenvalues EBANDS = -2641.16074071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89647216 eV energy without entropy = -413.89453498 energy(sigma->0) = -413.89582643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11480 total energy-change (2. order) :-0.4691679E-01 (-0.1322324E-03) number of electron 674.0000011 magnetization -0.0739342 augmentation part 200.1934268 magnetization -0.0213369 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.239363 electrons x Angstroem Tr[quadrupol] -14323.780890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001676 eV added-field ion interaction 6.939118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13936E-01 rms(broyden)= 0.13934E-01 rms(prec ) = 0.14986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5638 23.9451 10.2574 3.5178 3.5178 2.1749 2.1749 1.8900 1.8900 1.3840 1.3840 1.3064 0.9255 0.9255 0.9839 0.9839 0.7210 0.7210 0.5569 0.5569 0.5711 0.5711 0.5512 0.5512 0.4520 0.1212 0.3765 0.3455 0.3095 0.3095 0.3113 0.3009 0.3009 0.2095 0.2673 0.2548 0.2524 0.2449 0.2415 0.1986 0.1793 0.1716 0.1673 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.58977924 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405523.73391774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83603451 PAW double counting = 61777.22292891 -60156.22996185 entropy T*S EENTRO = -0.00186668 eigenvalues EBANDS = -2638.37803943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.94338895 eV energy without entropy = -413.94152227 energy(sigma->0) = -413.94276673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11102 total energy-change (2. order) :-0.3695639E-01 (-0.6229360E-04) number of electron 674.0000011 magnetization -0.0196326 augmentation part 200.1898166 magnetization 0.0191670 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.225850 electrons x Angstroem Tr[quadrupol] -14323.854355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001492 eV added-field ion interaction 7.221221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11164E-01 rms(broyden)= 0.11163E-01 rms(prec ) = 0.12763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5752 23.8867 11.0027 3.7039 3.7039 2.3634 2.3634 1.8904 1.8904 1.3945 1.3945 1.2965 1.0505 1.0505 0.9256 0.9256 0.7354 0.7354 0.5569 0.5569 0.6385 0.6385 0.5467 0.5467 0.4492 0.1212 0.3929 0.3472 0.3320 0.3095 0.3095 0.3083 0.2951 0.2951 0.2095 0.1986 0.2645 0.2553 0.2508 0.2451 0.2416 0.1793 0.1716 0.1673 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.87206624 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405526.29761363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81601273 PAW double counting = 61775.51983465 -60154.52215757 entropy T*S EENTRO = -0.00191551 eigenvalues EBANDS = -2636.11822634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98034534 eV energy without entropy = -413.97842983 energy(sigma->0) = -413.97970683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11165 total energy-change (2. order) :-0.2949891E-01 (-0.4428749E-04) number of electron 674.0000011 magnetization -0.0282147 augmentation part 200.1857899 magnetization -0.0069183 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.214068 electrons x Angstroem Tr[quadrupol] -14323.929805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001341 eV added-field ion interaction 7.483216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84561E-02 rms(broyden)= 0.84548E-02 rms(prec ) = 0.10283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 24.0950 10.9695 3.3779 2.5486 1.8208 1.8208 1.9508 1.9508 1.1106 1.1106 1.1357 1.1357 0.8401 0.7577 0.7577 0.6288 0.5960 0.5960 0.5004 0.4707 0.4008 0.3627 0.3627 0.1598 0.1659 0.1670 0.1739 0.1955 0.2065 0.2065 0.3127 0.3127 0.2986 0.2981 0.2743 0.2562 0.2519 0.2519 0.2426 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.13421349 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405528.85651987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80334705 PAW double counting = 61773.96376374 -60152.95335258 entropy T*S EENTRO = -0.00189736 eigenvalues EBANDS = -2633.85105281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00984425 eV energy without entropy = -414.00794688 energy(sigma->0) = -414.00921179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) :-0.7674497E-02 (-0.1958583E-04) number of electron 674.0000011 magnetization -0.0142860 augmentation part 200.1821146 magnetization 0.0054109 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.199790 electrons x Angstroem Tr[quadrupol] -14324.087502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001168 eV added-field ion interaction 7.580192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64601E-02 rms(broyden)= 0.64581E-02 rms(prec ) = 0.85862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5828 24.0185 11.5208 3.6212 2.5519 1.8163 1.8163 1.9694 1.9694 1.1215 1.1215 1.1578 1.1578 0.9251 0.8235 0.8235 0.7064 0.5888 0.5888 0.6088 0.4748 0.4197 0.3693 0.3693 0.3490 0.1608 0.1658 0.1669 0.1739 0.3122 0.3066 0.3066 0.1960 0.2067 0.2067 0.2934 0.2723 0.2541 0.2541 0.2464 0.2439 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.23136176 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405532.53705187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81001664 PAW double counting = 61770.35566949 -60149.32155945 entropy T*S EENTRO = -0.00185879 eigenvalues EBANDS = -2630.30575061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01751874 eV energy without entropy = -414.01565995 energy(sigma->0) = -414.01689915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9386 total energy-change (2. order) :-0.6015810E-02 (-0.1014488E-04) number of electron 674.0000011 magnetization -0.0086826 augmentation part 200.1808254 magnetization 0.0034856 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.193706 electrons x Angstroem Tr[quadrupol] -14324.182956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001098 eV added-field ion interaction 7.927308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38682E-02 rms(broyden)= 0.38676E-02 rms(prec ) = 0.46651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5800 23.9587 11.9666 3.7114 2.5053 1.8168 1.8168 2.2010 1.8405 1.5593 1.0512 1.0512 1.1382 1.1382 0.8674 0.7572 0.7572 0.6128 0.5885 0.5885 0.5042 0.5042 0.3930 0.3612 0.3612 0.3302 0.1578 0.1657 0.1668 0.1737 0.3076 0.3076 0.2945 0.2945 0.1949 0.2026 0.2105 0.2714 0.2549 0.2508 0.2456 0.2411 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.57854795 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405534.36851079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81012782 PAW double counting = 61770.28314369 -60149.24801963 entropy T*S EENTRO = -0.00184224 eigenvalues EBANDS = -2628.82863544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02353455 eV energy without entropy = -414.02169232 energy(sigma->0) = -414.02292047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8511 total energy-change (2. order) :-0.1888128E-02 (-0.5446998E-05) number of electron 674.0000011 magnetization -0.0206537 augmentation part 200.1808439 magnetization -0.0131528 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.189265 electrons x Angstroem Tr[quadrupol] -14324.256098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001048 eV added-field ion interaction 8.310271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27450E-02 rms(broyden)= 0.27447E-02 rms(prec ) = 0.36096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5704 23.9891 12.0356 3.8752 1.8209 1.8209 2.4306 2.2765 1.8147 1.8147 1.1753 1.1753 1.0456 1.0456 0.8191 0.7712 0.7712 0.6630 0.6630 0.5895 0.5895 0.4991 0.4287 0.3717 0.3595 0.3595 0.1582 0.1653 0.1668 0.1736 0.3221 0.3221 0.1926 0.2004 0.2104 0.3043 0.3028 0.2957 0.2714 0.2552 0.2517 0.2450 0.2427 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.96156121 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405535.53917392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81158519 PAW double counting = 61770.20314365 -60149.16788871 entropy T*S EENTRO = -0.00183650 eigenvalues EBANDS = -2628.04446770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02542268 eV energy without entropy = -414.02358619 energy(sigma->0) = -414.02481052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7561 total energy-change (2. order) :-0.8683600E-03 (-0.2537553E-05) number of electron 674.0000011 magnetization -0.0240331 augmentation part 200.1814629 magnetization -0.0153279 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.185388 electrons x Angstroem Tr[quadrupol] -14324.298106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001005 eV added-field ion interaction 8.140043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26291E-02 rms(broyden)= 0.26290E-02 rms(prec ) = 0.34745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5738 24.0025 12.0504 4.2820 2.4732 2.3080 2.3080 1.8542 1.8542 1.6228 1.1789 1.1789 1.0466 1.0466 0.9619 0.9619 0.7810 0.7810 0.6417 0.5646 0.5646 0.5484 0.4543 0.4047 0.3676 0.3547 0.3547 0.1546 0.1653 0.1669 0.1732 0.3250 0.3105 0.3105 0.1908 0.1999 0.2104 0.2928 0.2928 0.2713 0.2555 0.2509 0.2451 0.2417 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.79137500 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405536.47795959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81245344 PAW double counting = 61770.01741034 -60148.98403528 entropy T*S EENTRO = -0.00181158 eigenvalues EBANDS = -2626.93537747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02629104 eV energy without entropy = -414.02447946 energy(sigma->0) = -414.02568718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7242 total energy-change (2. order) :-0.6903774E-03 (-0.1964207E-05) number of electron 674.0000011 magnetization -0.0052870 augmentation part 200.1817921 magnetization 0.0034428 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.180326 electrons x Angstroem Tr[quadrupol] -14324.627870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000951 eV added-field ion interaction 13.298032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21821E-02 rms(broyden)= 0.21820E-02 rms(prec ) = 0.28584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2851 14.7178 8.7330 3.5499 2.4245 1.6760 1.6760 1.7484 1.7484 1.2544 1.2544 1.1746 0.9584 0.9584 0.8220 0.6908 0.6908 0.5604 0.5604 0.4995 0.4575 0.1456 0.3961 0.3788 0.3578 0.3578 0.1659 0.1671 0.1745 0.1904 0.3131 0.3131 0.2964 0.2897 0.2104 0.2691 0.2530 0.2415 0.2415 0.2414 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.94941866 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405537.70265393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81409703 PAW double counting = 61769.99058086 -60148.96010683 entropy T*S EENTRO = -0.00180965 eigenvalues EBANDS = -2630.86816164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02698142 eV energy without entropy = -414.02517176 energy(sigma->0) = -414.02637820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6540 total energy-change (2. order) : 0.2275438E-03 (-0.1011434E-05) number of electron 674.0000011 magnetization 0.0009290 augmentation part 200.1821260 magnetization 0.0056352 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.177590 electrons x Angstroem Tr[quadrupol] -14324.799552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000923 eV added-field ion interaction 15.745584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12667E-02 rms(broyden)= 0.12664E-02 rms(prec ) = 0.14964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 14.7095 10.0767 3.5410 2.4297 1.6495 1.6495 1.7478 1.7478 1.2129 1.2129 1.1156 1.1156 0.9460 0.9460 0.8194 0.6926 0.6229 0.5560 0.5560 0.5062 0.1415 0.4062 0.3873 0.3651 0.3608 0.1657 0.1669 0.1742 0.1828 0.1994 0.3226 0.3100 0.3100 0.2965 0.2880 0.2698 0.2512 0.2413 0.2413 0.2415 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.39699908 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405538.55685587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81633648 PAW double counting = 61770.15467041 -60149.12620159 entropy T*S EENTRO = -0.00180813 eigenvalues EBANDS = -2632.46154834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02675387 eV energy without entropy = -414.02494574 energy(sigma->0) = -414.02615116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6538 total energy-change (2. order) :-0.4419938E-03 (-0.6585879E-06) number of electron 674.0000011 magnetization -0.0023379 augmentation part 200.1815689 magnetization -0.0003790 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.175659 electrons x Angstroem Tr[quadrupol] -14324.869342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000903 eV added-field ion interaction 16.622571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93169E-03 rms(broyden)= 0.93132E-03 rms(prec ) = 0.11568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 14.8804 10.5662 3.4943 2.4321 1.7030 1.7030 1.7483 1.7483 1.3551 1.3551 1.1468 1.1094 0.9306 0.9306 0.8277 0.6901 0.6454 0.5453 0.5453 0.5463 0.4818 0.4042 0.3902 0.1404 0.3578 0.3578 0.1657 0.1670 0.1741 0.1841 0.1994 0.3143 0.3143 0.2958 0.2958 0.2821 0.2698 0.2512 0.2409 0.2409 0.2419 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.27400556 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405539.08941050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81747320 PAW double counting = 61770.08439156 -60149.05438581 entropy T*S EENTRO = -0.00181755 eigenvalues EBANDS = -2632.80910642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02719587 eV energy without entropy = -414.02537832 energy(sigma->0) = -414.02659002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5245 total energy-change (2. order) :-0.2544954E-03 (-0.2530241E-06) number of electron 674.0000011 magnetization -0.0049729 augmentation part 200.1815564 magnetization -0.0026967 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.174679 electrons x Angstroem Tr[quadrupol] -14324.879841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000893 eV added-field ion interaction 16.529843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59576E-03 rms(broyden)= 0.59524E-03 rms(prec ) = 0.67845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3041 14.9887 10.8400 3.4671 2.4320 1.6511 1.6511 1.7168 1.7168 1.5646 1.5646 1.1816 0.9474 0.9474 0.9825 0.8528 0.7191 0.6885 0.6518 0.5689 0.5689 0.5003 0.4209 0.3942 0.1406 0.3652 0.3605 0.1657 0.1670 0.1741 0.1840 0.1992 0.3298 0.3127 0.3127 0.2962 0.2911 0.2701 0.2701 0.2502 0.2409 0.2409 0.2416 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.18128759 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405539.36212653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81765743 PAW double counting = 61769.90779443 -60148.87719912 entropy T*S EENTRO = -0.00181466 eigenvalues EBANDS = -2632.44470360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02745036 eV energy without entropy = -414.02563570 energy(sigma->0) = -414.02684548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4581 total energy-change (2. order) :-0.2243978E-03 (-0.1629496E-06) number of electron 674.0000011 magnetization -0.0036140 augmentation part 200.1816620 magnetization -0.0009658 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.173825 electrons x Angstroem Tr[quadrupol] -14324.887871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000884 eV added-field ion interaction 16.449039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50126E-03 rms(broyden)= 0.50067E-03 rms(prec ) = 0.53379E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 15.0308 11.1322 3.5031 2.4445 1.6496 1.6496 1.9486 1.9486 1.7451 1.2601 1.2601 0.9588 0.9588 0.9953 0.9953 0.8331 0.6984 0.6771 0.5495 0.5495 0.5283 0.4992 0.4140 0.1407 0.3844 0.3647 0.3603 0.1657 0.1670 0.1740 0.1847 0.2004 0.3302 0.3128 0.3128 0.2964 0.2912 0.2689 0.2689 0.2407 0.2407 0.2418 0.2459 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.10049257 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405539.56792777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81754493 PAW double counting = 61769.71754262 -60148.68655104 entropy T*S EENTRO = -0.00181302 eigenvalues EBANDS = -2632.15861715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02767476 eV energy without entropy = -414.02586174 energy(sigma->0) = -414.02707042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5925 total energy-change (2. order) :-0.2025834E-03 (-0.2965311E-06) number of electron 674.0000011 magnetization -0.0015261 augmentation part 200.1818267 magnetization 0.0005050 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.175912 electrons x Angstroem Tr[quadrupol] -14324.389430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000905 eV added-field ion interaction 6.674230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22501E-02 rms(broyden)= 0.22498E-02 rms(prec ) = 0.32944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 13.0742 9.9979 3.3508 2.1363 2.0760 2.0760 1.5512 1.5512 1.6130 1.0500 1.0500 0.9172 0.9172 0.8862 0.7268 0.7268 0.7423 0.0390 0.5426 0.4848 0.4848 0.4378 0.1659 0.1670 0.1718 0.1785 0.3658 0.3658 0.2175 0.3292 0.3292 0.3122 0.2401 0.2427 0.2493 0.2526 0.2685 0.2685 0.2981 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.32566192 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405539.70747357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81739206 PAW double counting = 61769.65932369 -60148.62838632 entropy T*S EENTRO = -0.00181225 eigenvalues EBANDS = -2622.24423698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02787735 eV energy without entropy = -414.02606510 energy(sigma->0) = -414.02727326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3481 total energy-change (2. order) : 0.3168971E-06 (-0.5378211E-07) number of electron 674.0000011 magnetization -0.0015261 augmentation part 200.1818267 magnetization 0.0005050 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.177202 electrons x Angstroem Tr[quadrupol] -14324.145830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000919 eV added-field ion interaction 1.964823 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.61624231 Ewald energy TEWEN = 355709.80102078 -Hartree energ DENC = -405539.65405793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81731056 PAW double counting = 61769.70381765 -60148.67301247 entropy T*S EENTRO = -0.00181359 eigenvalues EBANDS = -2617.58801765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02787703 eV energy without entropy = -414.02606344 energy(sigma->0) = -414.02727250 -------------------------------------------------------------------------------------------------------- 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 -74.0292 2 -74.0222 3 -74.0256 4 -74.0226 5 -74.0173 6 -74.0077 7 -74.0152 8 -74.0199 9 -74.0246 10 -74.0213 11 -74.0295 12 -74.0125 13 -74.0258 14 -74.0257 15 -74.0264 16 -74.0223 17 -74.5447 18 -74.5432 19 -74.5338 20 -74.5211 21 -74.5359 22 -74.5290 23 -74.5219 24 -74.5429 25 -74.5230 26 -74.5284 27 -74.5226 28 -74.5270 29 -74.5516 30 -74.5427 31 -74.5337 32 -74.5316 33 -74.5141 34 -74.4884 35 -74.5313 36 -74.5265 37 -74.5200 38 -74.5184 39 -74.5264 40 -74.5252 41 -74.5058 42 -74.5041 43 -74.5022 44 -74.5086 45 -74.4963 46 -74.5241 47 -74.5683 48 -74.5127 49 -73.9728 50 -74.0041 51 -73.9687 52 -74.0169 53 -74.1728 54 -73.9856 55 -73.9858 56 -74.0140 57 -74.0131 58 -73.9954 59 -74.0020 60 -74.0193 61 -74.0178 62 -74.0134 63 -73.9922 64 -74.0177 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.86916 E6 (eV) : -20.0368 E8 (eV) : -17.8324 % 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 391312.48230390611.63609************ -357.09795 -297.38141 107.74088 Hartree401463.63327400923.35336************ -253.51499 -202.03526 95.58806 E(xc) -2990.85839 -2991.47127 -3009.24983 -0.39716 -0.43268 0.06763 Local ************************810901.19081 601.18935 495.52420 -201.35705 n-local 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-.359E+02 0.258E+03 0.563E+00 0.281E+00 0.181E+01 0.171E-03 0.657E-04 -.478E-02 -.235E+02 -.240E+02 -.239E+03 0.241E+02 0.239E+02 0.236E+03 -.628E+00 -.674E+00 0.467E+01 -.906E-04 0.192E-03 -.449E-02 -.174E+02 0.354E+02 -.298E+03 0.207E+02 -.384E+02 0.300E+03 -.447E+01 0.324E+01 -.184E+01 -.106E-02 0.738E-03 -.534E-02 -.299E+01 -.951E+02 -.335E+03 0.532E+01 0.104E+03 0.338E+03 -.252E+01 -.775E+01 -.299E+01 -.538E-03 -.969E-03 -.574E-02 -.140E+03 -.249E+03 -.165E+04 0.144E+03 0.279E+03 0.165E+04 -.160E+01 -.254E+02 0.396E+00 -.122E-02 -.108E-02 -.309E-01 0.189E+03 -.208E+02 -.183E+04 -.224E+03 0.333E+00 0.181E+04 0.361E+02 0.200E+02 0.132E+02 -.819E-03 0.160E-02 -.322E-01 -.227E+03 0.220E+03 -.169E+04 0.254E+03 -.236E+03 0.169E+04 -.303E+02 0.144E+02 -.940E+01 -.811E-03 0.121E-02 -.314E-01 0.266E+03 0.494E+02 -.174E+04 -.306E+03 -.449E+02 0.174E+04 0.395E+02 -.764E+01 0.248E+01 -.258E-03 0.139E-02 -.339E-01 -.677E+02 0.644E+02 -.187E+04 0.675E+02 -.593E+02 0.189E+04 0.400E+00 -.452E+01 -.161E+02 -.369E-03 0.443E-03 -.323E-01 ----------------------------------------------------------------------------------------------- -.369E+02 0.778E+01 -.152E+01 -.512E-12 0.284E-12 0.432E-11 0.369E+02 -.778E+01 -.635E+01 -.459E-02 0.360E-02 0.788E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.98610 6.35726 0.05217 -0.003852 0.004615 -0.133725 9.60037 8.75783 0.05166 0.003993 0.006869 -0.143182 8.21483 6.35707 0.05302 0.008386 0.006065 -0.112021 6.82900 8.75800 0.05264 0.003495 0.008505 -0.115755 12.37173 3.95650 0.05254 -0.001940 -0.001405 -0.122380 10.98617 1.55652 0.05179 0.004062 0.006198 -0.136447 9.60083 3.95666 0.05190 0.007187 0.004596 -0.134989 2.67066 1.55614 0.05147 -0.006834 0.010304 -0.152888 15.14379 8.75794 0.05306 0.002685 0.008466 -0.104431 13.75760 6.35724 0.05264 -0.004850 0.006430 -0.123046 12.37170 8.75759 0.05271 -0.005965 0.005745 -0.120715 5.44280 6.35710 0.05221 0.003679 0.001670 -0.127623 8.21480 1.55626 0.05197 0.004181 0.004126 -0.134988 6.82894 3.95655 0.05320 0.006643 0.003374 -0.103245 5.44280 1.55624 0.05280 0.000422 0.001967 -0.115059 4.05673 3.95648 0.05276 -0.000476 -0.001002 -0.118214 12.37192 7.15674 2.33081 -0.001707 -0.006645 0.073446 10.98611 4.75640 2.33107 0.003923 -0.008791 0.074026 9.60014 7.15779 2.33115 -0.006651 0.012815 0.086183 13.75978 4.75679 2.33204 0.018679 -0.003940 0.074958 10.98563 9.55692 2.33129 -0.003847 -0.004719 0.085954 4.05739 2.35671 2.33169 0.008492 -0.001593 0.082420 8.21506 9.55707 2.32990 0.010416 0.010342 0.035062 12.37369 2.35653 2.33127 0.021831 -0.007035 0.089035 8.21275 4.75774 2.33266 -0.026100 0.009784 0.111540 6.82729 7.15543 2.33284 -0.021993 -0.022702 0.118218 5.44204 4.75718 2.33493 -0.011066 -0.000444 0.119959 15.14464 7.15444 2.33311 0.017303 -0.036479 0.111460 9.60029 2.35622 2.33060 0.004611 -0.006760 0.068034 13.75768 9.55666 2.33117 -0.004474 -0.014320 0.083787 6.82684 2.35667 2.33199 -0.023542 0.004943 0.097357 16.52977 9.55425 2.33298 0.006006 -0.054301 0.129982 5.44411 3.15243 4.59542 0.021168 -0.006777 0.020604 4.05856 5.54928 4.59421 -0.050241 -0.016240 -0.080092 2.67319 3.15142 4.58700 -0.025708 -0.015618 0.021080 12.36959 5.54683 4.57998 -0.010522 -0.003566 0.047252 6.83112 0.75145 4.58239 0.011430 0.011266 0.072005 10.98449 7.94881 4.58291 -0.003734 -0.004155 0.054648 4.05505 0.74882 4.58126 0.003818 -0.002405 0.050608 13.75659 7.95208 4.58084 0.003007 0.014850 0.064738 9.59860 5.54577 4.58430 0.006890 -0.025534 0.083294 8.21527 3.15170 4.58347 0.035303 -0.014754 0.077661 6.82529 5.55179 4.59844 0.006951 -0.003946 0.030928 10.98424 3.14800 4.58404 -0.023315 0.022685 0.103416 8.21280 7.95078 4.58196 0.013522 0.024391 0.045806 1.28129 0.75017 4.57938 0.000296 0.000360 0.059216 5.44219 7.94256 4.59658 0.022585 -0.084562 0.194713 9.60057 0.75244 4.58121 -0.011279 -0.000383 0.073197 6.84605 3.92682 6.89442 -0.005546 -0.035817 0.023659 5.44135 1.52847 6.88112 0.008074 0.055673 0.011225 4.04213 3.92264 6.88455 -0.055765 -0.121712 -0.300461 8.21430 1.53864 6.89733 -0.009215 0.038587 0.074730 5.43617 6.34823 6.90264 -0.072115 -0.204757 0.002451 15.13370 8.75537 6.87979 0.005410 -0.006974 0.032812 13.73339 6.34975 6.86965 -0.031743 0.001996 -0.109135 12.36600 8.74333 6.88469 0.000957 0.023822 -0.018045 2.66585 1.53315 6.88166 0.013209 0.023782 0.007806 12.36226 3.93911 6.88312 0.000742 -0.000698 0.008441 10.98593 1.54017 6.88730 -0.019787 0.010502 -0.027229 9.60195 3.93678 6.90984 -0.067200 -0.026608 0.167862 9.59923 8.73905 6.88575 -0.007241 -0.001278 -0.024596 8.23124 6.34729 6.88845 -0.065849 -0.123761 0.223340 6.83547 8.75009 6.88334 0.002019 -0.005172 0.004284 10.98309 6.34138 6.88794 -0.006669 -0.013651 -0.028656 8.46886 3.27955 9.29068 1.706781 0.069871 3.105316 8.15718 5.48617 8.93206 -0.012462 -0.756036 1.588907 5.61913 4.89583 9.44645 -1.131303 0.306825 0.156566 5.08982 6.30957 9.42268 -0.185791 1.029964 0.548720 8.01732 5.39242 9.99917 2.307688 4.902529 -3.257176 4.80043 5.45347 9.09260 0.991696 -0.527966 -0.551672 8.88890 3.41085 10.59516 -2.871056 -1.930679 -3.316981 6.23309 4.57624 10.82538 -0.646422 -3.140884 1.717090 7.70330 4.43471 11.12054 0.138719 0.590156 -0.401047 ----------------------------------------------------------------------------------- total drift: -0.000090 -0.000044 0.008653 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -451.8970416076 eV energy without entropy= -451.8952280214 energy(sigma->0) = -451.89643708 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.216 7.203 7.795 2 0.376 0.216 7.203 7.795 3 0.376 0.216 7.203 7.795 4 0.376 0.216 7.204 7.795 5 0.376 0.216 7.205 7.796 6 0.376 0.215 7.206 7.797 7 0.376 0.215 7.205 7.796 8 0.375 0.216 7.204 7.795 9 0.376 0.216 7.204 7.795 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.203 7.795 12 0.377 0.215 7.204 7.796 13 0.376 0.216 7.204 7.796 14 0.376 0.216 7.203 7.795 15 0.376 0.216 7.203 7.795 16 0.376 0.216 7.204 7.795 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.198 7.840 19 0.367 0.276 7.199 7.841 20 0.366 0.275 7.200 7.841 21 0.367 0.276 7.199 7.841 22 0.366 0.275 7.199 7.840 23 0.366 0.276 7.200 7.842 24 0.366 0.276 7.197 7.839 25 0.366 0.275 7.200 7.841 26 0.366 0.275 7.199 7.840 27 0.366 0.275 7.199 7.840 28 0.366 0.275 7.199 7.840 29 0.367 0.276 7.196 7.839 30 0.367 0.276 7.198 7.840 31 0.366 0.275 7.198 7.840 32 0.366 0.275 7.199 7.841 33 0.365 0.273 7.197 7.835 34 0.365 0.272 7.201 7.838 35 0.365 0.274 7.195 7.834 36 0.366 0.274 7.197 7.836 37 0.365 0.273 7.197 7.836 38 0.365 0.273 7.197 7.835 39 0.365 0.273 7.197 7.835 40 0.366 0.274 7.197 7.836 41 0.365 0.272 7.199 7.837 42 0.365 0.272 7.198 7.836 43 0.365 0.272 7.198 7.836 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.202 7.840 46 0.366 0.274 7.197 7.836 47 0.367 0.275 7.188 7.830 48 0.366 0.273 7.198 7.837 49 0.372 0.214 7.217 7.803 50 0.375 0.214 7.202 7.792 51 0.364 0.207 7.220 7.791 52 0.375 0.216 7.200 7.791 53 0.357 0.224 7.191 7.773 54 0.375 0.214 7.206 7.795 55 0.373 0.211 7.212 7.796 56 0.376 0.215 7.200 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 7.201 7.791 60 0.373 0.217 7.202 7.792 61 0.376 0.215 7.200 7.792 62 0.383 0.224 7.210 7.816 63 0.374 0.214 7.204 7.792 64 0.375 0.215 7.200 7.791 65 0.764 0.206 0.091 1.061 66 0.993 0.562 0.264 1.819 67 1.084 0.700 0.326 2.111 68 1.196 0.667 0.372 2.235 69 0.145 0.655 0.000 0.801 70 0.149 0.634 0.000 0.784 71 0.157 0.608 0.000 0.765 72 0.154 0.628 0.000 0.782 73 0.516 0.668 0.110 1.293 -------------------------------------------------- tot 28.86 21.00 462.03 511.89 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): 5498.146 User time (sec): 4293.833 System time (sec): 1204.313 Elapsed time (sec): 5501.148 Maximum memory used (kb): 216608. Average memory used (kb): N/A Minor page faults: 314033 Major page faults: 6 Voluntary context switches: 3170