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 2024.09.21 09:19:37 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 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 26 2.80 23 2.80 5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.80 18 2.80 29 2.80 8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.164 0.665 1.000- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.78 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.77 41 2.77 17 2.77 29 2.77 19 2.77 44 2.77 25 2.77 24 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 41 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.81 20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78 35 2.79 16 2.80 5 2.81 10 2.81 21 0.497 0.998 0.079- 23 2.77 38 2.77 19 2.77 39 2.77 37 2.77 31 2.77 30 2.77 17 2.77 22 2.78 15 2.79 2 2.80 11 2.80 22 0.247 0.249 0.080- 33 2.76 24 2.76 20 2.76 39 2.76 27 2.76 31 2.76 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.998 0.079- 21 2.77 45 2.77 39 2.77 46 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.80 35 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 41 2.77 31 2.77 26 2.77 27 2.77 14 2.79 3 2.80 7 2.80 26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.78 27 2.78 3 2.79 12 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78 33 2.78 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78 32 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.78 17 2.78 28 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.76 29 2.77 48 2.77 23 2.77 46 2.77 30 2.78 26 2.78 24 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.76 34 2.76 39 2.78 27 2.78 37 2.78 31 2.78 43 2.78 42 2.79 50 2.81 51 2.85 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 40 2.78 43 2.78 36 2.78 53 2.78 28 2.78 47 2.78 55 2.80 51 2.84 35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.78 58 2.78 57 2.79 20 2.79 24 2.80 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.77 33 2.78 50 2.80 56 2.81 52 2.81 38 0.581 0.831 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 23 2.77 21 2.77 37 2.77 35 2.77 33 2.78 50 2.79 61 2.80 57 2.80 40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.157- 43 2.77 36 2.77 18 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.80 42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.331 0.832 0.157- 19 2.76 43 2.76 39 2.76 26 2.77 23 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.77 35 2.78 57 2.80 59 2.80 63 2.81 47 0.080 0.833 0.156- 32 2.76 48 2.76 26 2.76 28 2.76 40 2.77 46 2.77 45 2.77 53 2.78 34 2.78 43 2.78 54 2.81 63 2.82 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77 37 2.77 59 2.80 54 2.80 52 2.80 49 0.416 0.414 0.233- 65 2.69 66 2.71 33 2.74 42 2.75 43 2.77 60 2.77 52 2.77 62 2.79 50 2.79 51 2.80 53 2.80 50 0.416 0.162 0.236- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81 51 2.81 51 0.162 0.416 0.238- 67 2.73 68 2.76 58 2.77 55 2.77 57 2.79 35 2.80 53 2.80 49 2.80 50 2.81 34 2.84 33 2.85 52 0.666 0.163 0.236- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.164 0.668 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.79 55 2.80 51 2.80 49 2.80 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.912 0.666 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 58 2.79 40 2.79 34 2.80 53 2.80 56 0.665 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.77 35 2.79 58 2.79 51 2.79 46 2.80 39 2.80 58 0.913 0.414 0.236- 60 2.74 64 2.76 59 2.77 51 2.77 35 2.78 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 52 2.77 57 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.74 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.415 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.81 62 0.416 0.665 0.236- 66 2.73 61 2.75 64 2.75 63 2.77 53 2.77 60 2.78 49 2.79 41 2.80 45 2.81 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.81 47 2.82 64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.510 0.367 0.321- 69 0.98 66 1.57 49 2.69 66 0.420 0.529 0.315- 69 0.98 65 1.57 67 2.37 49 2.71 62 2.73 67 0.252 0.457 0.321- 70 0.99 68 1.56 66 2.37 51 2.73 68 0.093 0.565 0.320- 70 0.99 67 1.56 51 2.76 69 0.414 0.446 0.322- 66 0.98 65 0.98 70 0.160 0.464 0.318- 68 0.99 67 0.99 71 0.564 0.447 0.402- 72 0.305 0.574 0.412- 73 0.437 0.446 0.412- 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 : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663895720 0.665116480 0.999903100 0.414141590 0.914875850 0.999784160 0.414146330 0.665197310 0.999954310 0.164048590 0.915106200 0.999688270 0.914187140 0.414904960 0.000123010 0.914009380 0.165132000 0.999879580 0.664202840 0.414937470 0.999776470 0.164041840 0.165237110 0.000148510 0.913899950 0.915224820 0.999751600 0.913895580 0.665030110 0.999977900 0.664077050 0.914989200 0.999769950 0.164041440 0.665153860 0.999946920 0.664310470 0.164880960 0.999850670 0.414153590 0.414922670 0.999900750 0.414030690 0.164875800 0.000072250 0.163980840 0.414906160 0.000054260 0.747585940 0.747918640 0.078900450 0.747697180 0.498153380 0.078913560 0.497695120 0.748096120 0.079100340 0.998108290 0.497792540 0.079417520 0.497474300 0.998068530 0.078910860 0.247458520 0.248690110 0.079610820 0.247796670 0.998303220 0.078804470 0.998407400 0.248744500 0.079404040 0.497748730 0.498029900 0.078751550 0.247674170 0.748250680 0.078792320 0.247526100 0.497949410 0.078983800 0.997612820 0.747808480 0.078749700 0.747824170 0.248218110 0.078940470 0.747413290 0.998388730 0.078879750 0.497003870 0.248277250 0.078921780 0.997535590 0.998735480 0.078703730 0.330070000 0.331577400 0.157172340 0.081326790 0.581157410 0.156937250 0.082268160 0.332106820 0.158307280 0.830912880 0.580969710 0.156753790 0.581075210 0.081421350 0.156681690 0.581378330 0.831124880 0.156643890 0.331226760 0.080648880 0.156843950 0.831147360 0.831676470 0.156333320 0.581524530 0.580503860 0.156772180 0.581949680 0.330302780 0.156193520 0.331411940 0.581882070 0.156175460 0.832035650 0.330714900 0.156633550 0.330781420 0.831510600 0.156567480 0.081177380 0.081732000 0.156666440 0.080229560 0.832510350 0.156007650 0.831328720 0.081411000 0.156727520 0.415802010 0.413588380 0.233489290 0.415579210 0.162127770 0.235840570 0.162117300 0.415915660 0.238171370 0.665632480 0.163080190 0.236191700 0.164027990 0.667590820 0.234517670 0.914484120 0.914656470 0.235890740 0.912220520 0.666282590 0.235323780 0.664708940 0.913930160 0.235883150 0.165094430 0.162710160 0.236252040 0.913175980 0.414164860 0.236180390 0.914891950 0.163836110 0.236021610 0.665803890 0.413876400 0.235900350 0.414978070 0.913592530 0.235964600 0.415579540 0.664930020 0.236133000 0.164960050 0.914302250 0.235791800 0.664472830 0.664080610 0.236032700 0.509848280 0.366567510 0.320778460 0.420361650 0.528978950 0.315056390 0.252126010 0.456940450 0.320954610 0.093232940 0.564977800 0.319543530 0.414301440 0.445934470 0.322202470 0.159730180 0.463617660 0.318051520 0.563528590 0.446999600 0.401739000 0.305475020 0.574400970 0.411830980 0.436561160 0.446070500 0.412255480 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) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66389572 0.66511648 0.99990310 0.41414159 0.91487585 0.99978416 0.41414633 0.66519731 0.99995431 0.16404859 0.91510620 0.99968827 0.91418714 0.41490496 0.00012301 0.91400938 0.16513200 0.99987958 0.66420284 0.41493747 0.99977647 0.16404184 0.16523711 0.00014851 0.91389995 0.91522482 0.99975160 0.91389558 0.66503011 0.99997790 0.66407705 0.91498920 0.99976995 0.16404144 0.66515386 0.99994692 0.66431047 0.16488096 0.99985067 0.41415359 0.41492267 0.99990075 0.41403069 0.16487580 0.00007225 0.16398084 0.41490616 0.00005426 0.74758594 0.74791864 0.07890045 0.74769718 0.49815338 0.07891356 0.49769512 0.74809612 0.07910034 0.99810829 0.49779254 0.07941752 0.49747430 0.99806853 0.07891086 0.24745852 0.24869011 0.07961082 0.24779667 0.99830322 0.07880447 0.99840740 0.24874450 0.07940404 0.49774873 0.49802990 0.07875155 0.24767417 0.74825068 0.07879232 0.24752610 0.49794941 0.07898380 0.99761282 0.74780848 0.07874970 0.74782417 0.24821811 0.07894047 0.74741329 0.99838873 0.07887975 0.49700387 0.24827725 0.07892178 0.99753559 0.99873548 0.07870373 0.33007000 0.33157740 0.15717234 0.08132679 0.58115741 0.15693725 0.08226816 0.33210682 0.15830728 0.83091288 0.58096971 0.15675379 0.58107521 0.08142135 0.15668169 0.58137833 0.83112488 0.15664389 0.33122676 0.08064888 0.15684395 0.83114736 0.83167647 0.15633332 0.58152453 0.58050386 0.15677218 0.58194968 0.33030278 0.15619352 0.33141194 0.58188207 0.15617546 0.83203565 0.33071490 0.15663355 0.33078142 0.83151060 0.15656748 0.08117738 0.08173200 0.15666644 0.08022956 0.83251035 0.15600765 0.83132872 0.08141100 0.15672752 0.41580201 0.41358838 0.23348929 0.41557921 0.16212777 0.23584057 0.16211730 0.41591566 0.23817137 0.66563248 0.16308019 0.23619170 0.16402799 0.66759082 0.23451767 0.91448412 0.91465647 0.23589074 0.91222052 0.66628259 0.23532378 0.66470894 0.91393016 0.23588315 0.16509443 0.16271016 0.23625204 0.91317598 0.41416486 0.23618039 0.91489195 0.16383611 0.23602161 0.66580389 0.41387640 0.23590035 0.41497807 0.91359253 0.23596460 0.41557954 0.66493002 0.23613300 0.16496005 0.91430225 0.23579180 0.66447283 0.66408061 0.23603270 0.50984828 0.36656751 0.32077846 0.42036165 0.52897895 0.31505639 0.25212601 0.45694045 0.32095461 0.09323294 0.56497780 0.31954353 0.41430144 0.44593447 0.32220247 0.15973018 0.46361766 0.31805152 0.56352859 0.44699960 0.40173900 0.30547502 0.57440097 0.41183098 0.43656116 0.44607050 0.41225548 position of ions in cartesian coordinates (Angst): 11.04758497 6.38614036 29.04959555 9.66311450 8.78421414 29.04614006 8.27908663 6.38691645 29.05108333 6.89163544 8.78642586 29.04335422 12.43550585 3.98372524 0.00357374 11.04893120 1.58552097 29.04891224 9.66413522 3.98403739 29.04591664 2.73469902 1.58653019 0.00431457 15.20581978 8.78756479 29.04519411 13.81882954 6.38531107 29.05176867 12.43475221 8.78530248 29.04572722 5.50595795 6.38649926 29.05086863 8.27915282 1.58311061 29.04807233 6.89178224 3.98389529 29.04952728 5.50429741 1.58306106 0.00209904 4.11805054 3.98373676 0.00157638 12.43445965 7.18116835 2.29224828 11.05113180 4.78303801 2.29262916 9.66492906 7.18287243 2.29805557 13.82541435 4.77957339 2.30727041 11.04819033 9.58299172 2.29255072 4.12214889 2.38780724 2.31288624 8.28134050 9.58524510 2.28945983 12.44814527 2.38832947 2.30687878 8.27929392 4.78185241 2.28792238 6.89382867 7.18435644 2.28910684 5.50465454 4.78107958 2.29466980 15.20587191 7.18011064 2.28786863 9.66703613 2.38327532 2.29341096 13.82101384 9.58606613 2.29164690 6.88654447 2.38384315 2.29286797 16.59601687 9.58939546 2.28653309 5.49753560 3.18365261 4.56623538 4.12327883 5.58000426 4.55940545 2.75311629 3.18873585 4.59920812 12.43282407 5.57820205 4.55407549 6.89367769 0.78177009 4.55198081 11.05298216 7.98007612 4.55088263 4.11935086 0.77435319 4.55669486 13.82520404 7.98537223 4.54185982 9.66529805 5.57372917 4.55460976 8.28303454 3.17141430 4.53779830 6.89996490 5.58696211 4.53727361 11.05799716 3.17537128 4.55058223 8.27677759 7.98377963 4.54866274 1.35308270 0.78475281 4.55153776 5.50447633 7.99337876 4.53239832 9.66815587 0.78167071 4.55331228 6.90266154 3.97108405 6.78342675 5.50623213 1.55667575 6.85173711 4.10298578 3.99342952 6.91945247 8.28382733 1.56582045 6.86193828 5.51931799 6.40989783 6.81330367 15.20914580 8.78210776 6.85319467 13.80720138 6.39733681 6.83672311 12.43588718 8.77513406 6.85297416 2.73236096 1.56226759 6.86369130 12.42019251 3.97661914 6.86160970 11.05153247 1.57307844 6.85699675 9.67600391 3.97384949 6.85347386 9.66527445 8.77189230 6.85534048 8.29349477 6.38435006 6.86023290 6.89728405 8.77870670 6.85032022 11.04824104 6.37619442 6.85731895 7.68468527 3.51961144 9.31938757 7.59287563 5.07901085 9.15314765 5.32832217 4.38733055 9.32450516 4.16559026 5.42465514 9.28350988 7.06533379 4.28165622 9.36075850 4.34095365 4.45144202 9.24016339 8.72570472 4.29188311 11.67148643 6.57093377 5.51513205 11.96468278 7.31287915 4.28296232 11.97701553 -------------------------------------------------------------------------------------------------------- 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 4695 (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) : 0.4217995E+04 (-0.2538159E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14408.177205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010549 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167616 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400921.76025932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.36524000 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00188573 eigenvalues EBANDS = 2462.82286810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.99516659 eV energy without entropy = 4217.99705231 energy(sigma->0) = 4217.99579516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4323273E+04 (-0.3927883E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14408.177205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010549 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167616 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400921.76025932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.36524000 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00422074 eigenvalues EBANDS = -1860.44821600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.27825252 eV energy without entropy = -105.27403178 energy(sigma->0) = -105.27684561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.3219784E+03 (-0.3007839E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14408.177205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010549 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167616 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400921.76025932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.36524000 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01115897 eigenvalues EBANDS = -2182.44199623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.25665305 eV energy without entropy = -427.26781202 energy(sigma->0) = -427.26037270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8527099E+01 (-0.8430476E+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 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14408.177205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010549 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167616 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400921.76025932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.36524000 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01228541 eigenvalues EBANDS = -2190.97022143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.78375181 eV energy without entropy = -435.79603722 energy(sigma->0) = -435.78784695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.2739184E+00 (-0.2732599E+00) number of electron 674.0000008 magnetization 69.8752496 augmentation part 188.3712417 magnetization 53.6271567 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14408.177205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99731E+01 rms(broyden)= 0.99727E+01 rms(prec ) = 0.10048E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167616 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400921.76025932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.36524000 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01246215 eigenvalues EBANDS = -2191.24431656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.05767019 eV energy without entropy = -436.07013234 energy(sigma->0) = -436.06182424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4754785E+02 (-0.1104146E+02) number of electron 674.0000009 magnetization 67.0352367 augmentation part 199.3741085 magnetization 50.4588378 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.766759 electrons x Angstroem Tr[quadrupol] -14395.553761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017200 eV added-field ion interaction 36.413113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71714E+01 rms(broyden)= 0.71708E+01 rms(prec ) = 0.76493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9235 0.9235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.04813872 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400070.98858398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90077803 PAW double counting = 52092.11086682 -50383.90769291 entropy T*S EENTRO = 0.01903870 eigenvalues EBANDS = -2945.76796703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.50981798 eV energy without entropy = -388.52885668 energy(sigma->0) = -388.51616421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11227 total energy-change (2. order) :-0.3827811E+03 (-0.4062751E+02) number of electron 674.0000008 magnetization 65.4331020 augmentation part 182.2722032 magnetization 47.8838024 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.189986 electrons x Angstroem Tr[quadrupol] -14407.949665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.120941 eV added-field ion interaction -238.554576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14470E+02 rms(broyden)= 0.14470E+02 rms(prec ) = 0.19337E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6222 1.0867 0.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1113.97670875 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400929.21759435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.05944910 PAW double counting = 56156.59612040 -54482.50795429 entropy T*S EENTRO = 0.01314089 eigenvalues EBANDS = -2152.28641076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -771.29093658 eV energy without entropy = -771.30407748 energy(sigma->0) = -771.29531688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10085 total energy-change (2. order) : 0.2728971E+03 (-0.1127703E+02) number of electron 674.0000008 magnetization 62.6952343 augmentation part 196.2514497 magnetization 50.1209039 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.550283 electrons x Angstroem Tr[quadrupol] -14411.169596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.190274 eV added-field ion interaction 98.284804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91127E+01 rms(broyden)= 0.91124E+01 rms(prec ) = 0.10358E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6368 1.4154 0.3332 0.1617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1451.74675538 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400638.48810127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.29923367 PAW double counting = 58138.16071313 -56488.73315096 entropy T*S EENTRO = -0.00094676 eigenvalues EBANDS = -2483.45397337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.39386652 eV energy without entropy = -498.39291976 energy(sigma->0) = -498.39355094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10203 total energy-change (2. order) : 0.8685973E+02 (-0.6751502E+01) number of electron 674.0000009 magnetization 60.3727291 augmentation part 200.9667986 magnetization 48.2381753 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.124945 electrons x Angstroem Tr[quadrupol] -14388.897022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction -5.560786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54691E+01 rms(broyden)= 0.54689E+01 rms(prec ) = 0.71204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7071 1.7031 0.6095 0.3930 0.1229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.09098241 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400017.84363349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.60668711 PAW double counting = 60816.80283523 -59196.03699511 entropy T*S EENTRO = -0.00023468 eigenvalues EBANDS = -2889.22938008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.53413493 eV energy without entropy = -411.53390025 energy(sigma->0) = -411.53405670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10301 total energy-change (2. order) : 0.1330756E+02 (-0.4162683E+01) number of electron 674.0000009 magnetization 58.6991028 augmentation part 200.0035042 magnetization 44.0496869 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.284898 electrons x Angstroem Tr[quadrupol] -14412.287789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.152734 eV added-field ion interaction -88.057203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44857E+01 rms(broyden)= 0.44851E+01 rms(prec ) = 0.64364E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6913 1.8524 0.6609 0.4081 0.4081 0.1271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1265.44228755 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400622.12139893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.11318572 PAW double counting = 61283.47587717 -59655.60972913 entropy T*S EENTRO = -0.02398055 eigenvalues EBANDS = -2196.57842049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.22657500 eV energy without entropy = -398.20259444 energy(sigma->0) = -398.21858148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) : 0.6124617E+01 (-0.2496103E+01) number of electron 674.0000008 magnetization 56.9096266 augmentation part 199.3407073 magnetization 41.0572585 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.573478 electrons x Angstroem Tr[quadrupol] -14425.839238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009621 eV added-field ion interaction -23.812170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46866E+01 rms(broyden)= 0.46863E+01 rms(prec ) = 0.59633E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6781 2.1567 0.7420 0.4222 0.4222 0.1298 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.83043416 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400868.17001180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92873656 PAW double counting = 61737.43225288 -60110.80690158 entropy T*S EENTRO = -0.00778137 eigenvalues EBANDS = -2010.38429017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.10195765 eV energy without entropy = -392.09417628 energy(sigma->0) = -392.09936386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9984 total energy-change (2. order) : 0.1554955E+02 (-0.7932292E+00) number of electron 674.0000009 magnetization 55.9279635 augmentation part 200.4040991 magnetization 39.8732673 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.129739 electrons x Angstroem Tr[quadrupol] -14417.920768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000492 eV added-field ion interaction 5.774171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29996E+01 rms(broyden)= 0.29988E+01 rms(prec ) = 0.38170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6387 2.0792 0.6292 0.6292 0.3768 0.3768 0.1284 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.42590442 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400677.20807361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16331157 PAW double counting = 62502.02604091 -60884.79428518 entropy T*S EENTRO = 0.01004990 eigenvalues EBANDS = -2205.25095620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.55240453 eV energy without entropy = -376.56245443 energy(sigma->0) = -376.55575450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.6426021E+00 (-0.3227431E+00) number of electron 674.0000009 magnetization 55.3141312 augmentation part 200.8270896 magnetization 39.2982185 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.309620 electrons x Angstroem Tr[quadrupol] -14413.093652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002805 eV added-field ion interaction 10.084787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24728E+01 rms(broyden)= 0.24728E+01 rms(prec ) = 0.32118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5972 2.0947 0.5697 0.4663 0.4663 0.4184 0.4184 0.1288 0.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.73420761 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400567.31216253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.70252360 PAW double counting = 62298.62713837 -60680.14066964 entropy T*S EENTRO = -0.00076218 eigenvalues EBANDS = -2318.59568127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.90980239 eV energy without entropy = -375.90904020 energy(sigma->0) = -375.90954833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10112 total energy-change (2. order) : 0.1503339E+01 (-0.1301317E+00) number of electron 674.0000009 magnetization 53.9666078 augmentation part 200.9146490 magnetization 38.2118988 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.321667 electrons x Angstroem Tr[quadrupol] -14410.158111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003027 eV added-field ion interaction 8.557722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16814E+01 rms(broyden)= 0.16814E+01 rms(prec ) = 0.20565E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6160 2.1361 0.7066 0.7066 0.6212 0.4099 0.4099 0.1286 0.2293 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.20692054 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400511.30716244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.17130695 PAW double counting = 62308.61244699 -60690.26202461 entropy T*S EENTRO = -0.01300940 eigenvalues EBANDS = -2369.89054547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.40646378 eV energy without entropy = -374.39345437 energy(sigma->0) = -374.40212731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10445 total energy-change (2. order) :-0.2303472E+01 (-0.1219088E+00) number of electron 674.0000009 magnetization 52.2368967 augmentation part 201.0297324 magnetization 36.4210154 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.378252 electrons x Angstroem Tr[quadrupol] -14405.136938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004186 eV added-field ion interaction 8.934572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11870E+01 rms(broyden)= 0.11869E+01 rms(prec ) = 0.12705E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6206 2.1136 0.8575 0.8575 0.5448 0.5448 0.3649 0.3649 0.1287 0.2319 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.58261133 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400411.52399347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.27921841 PAW double counting = 62387.53958493 -60770.01244667 entropy T*S EENTRO = -0.00707064 eigenvalues EBANDS = -2468.64344320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.70993566 eV energy without entropy = -376.70286502 energy(sigma->0) = -376.70757878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) :-0.5052605E+01 (-0.1048783E+00) number of electron 674.0000009 magnetization 49.4921514 augmentation part 201.0266228 magnetization 34.0561438 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.464966 electrons x Angstroem Tr[quadrupol] -14403.491328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006325 eV added-field ion interaction 26.242906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13198E+01 rms(broyden)= 0.13198E+01 rms(prec ) = 0.15786E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6454 1.9592 1.0763 1.0763 0.6754 0.6754 0.3647 0.3647 0.3552 0.1287 0.2377 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.88880684 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400376.26739405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.32597174 PAW double counting = 62337.86680923 -60719.12810769 entropy T*S EENTRO = -0.01266905 eigenvalues EBANDS = -2524.51156134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.76254066 eV energy without entropy = -381.74987160 energy(sigma->0) = -381.75831764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11236 total energy-change (2. order) :-0.5158477E+01 (-0.1806193E+00) number of electron 674.0000009 magnetization 47.0457436 augmentation part 200.6560855 magnetization 32.1200281 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.554387 electrons x Angstroem Tr[quadrupol] -14404.060238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008991 eV added-field ion interaction 36.252135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99980E+00 rms(broyden)= 0.99977E+00 rms(prec ) = 0.11223E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6658 1.7645 1.7645 0.9754 0.6987 0.6987 0.5745 0.3659 0.3659 0.1287 0.2459 0.2240 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.89536892 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400398.82819629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27074859 PAW double counting = 62196.61686350 -60574.74140312 entropy T*S EENTRO = -0.00378889 eigenvalues EBANDS = -2517.20621425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.92101787 eV energy without entropy = -386.91722898 energy(sigma->0) = -386.91975491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10745 total energy-change (2. order) :-0.3844925E+01 (-0.1005104E+00) number of electron 674.0000009 magnetization 44.7545308 augmentation part 200.4896683 magnetization 30.2692157 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.649381 electrons x Angstroem Tr[quadrupol] -14404.290714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012337 eV added-field ion interaction 46.338924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68770E+00 rms(broyden)= 0.68768E+00 rms(prec ) = 0.73438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 1.9458 1.9458 0.8598 0.6756 0.6756 0.7194 0.3769 0.3769 0.3673 0.1287 0.2359 0.2359 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.97881298 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400404.55496112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.62432314 PAW double counting = 62170.48136145 -60547.56499735 entropy T*S EENTRO = -0.00886745 eigenvalues EBANDS = -2523.79721849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.76594317 eV energy without entropy = -390.75707572 energy(sigma->0) = -390.76298735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.3357985E+01 (-0.5622663E-01) number of electron 674.0000009 magnetization 41.4986221 augmentation part 200.4817174 magnetization 27.6716209 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.706065 electrons x Angstroem Tr[quadrupol] -14403.496583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014585 eV added-field ion interaction 48.277194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66634E+00 rms(broyden)= 0.66633E+00 rms(prec ) = 0.75168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7112 2.1220 2.1220 0.8986 0.8986 0.7123 0.7123 0.6428 0.3792 0.3792 0.1287 0.3149 0.2394 0.2248 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.91483494 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400390.06711952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.22967954 PAW double counting = 62203.47850656 -60580.86229624 entropy T*S EENTRO = -0.01284897 eigenvalues EBANDS = -2540.88028847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.12392848 eV energy without entropy = -394.11107951 energy(sigma->0) = -394.11964549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11543 total energy-change (2. order) :-0.3690578E+01 (-0.1064425E+00) number of electron 674.0000009 magnetization 38.0395037 augmentation part 200.4874175 magnetization 25.3439080 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.704615 electrons x Angstroem Tr[quadrupol] -14403.055960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014525 eV added-field ion interaction 48.178049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75884E+00 rms(broyden)= 0.75883E+00 rms(prec ) = 0.90770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 2.2899 2.2899 1.0758 1.0758 0.7047 0.7047 0.6201 0.3731 0.3731 0.4011 0.1287 0.3036 0.2338 0.2251 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.81575006 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400380.37986957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.76097543 PAW double counting = 62208.93180355 -60586.62971794 entropy T*S EENTRO = -0.01554182 eigenvalues EBANDS = -2551.37351035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.81450697 eV energy without entropy = -397.79896516 energy(sigma->0) = -397.80932637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11955 total energy-change (2. order) :-0.2968368E+01 (-0.1147691E+00) number of electron 674.0000009 magnetization 35.0960485 augmentation part 200.4256227 magnetization 23.7311953 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.677733 electrons x Angstroem Tr[quadrupol] -14403.308586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013438 eV added-field ion interaction 42.295796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75466E+00 rms(broyden)= 0.75465E+00 rms(prec ) = 0.90375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7508 2.4777 2.4777 1.2182 1.2182 0.6804 0.6804 0.5938 0.5938 0.3734 0.3734 0.1287 0.3274 0.1827 0.2343 0.2343 0.2187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.93458350 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400389.96606814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.76813545 PAW double counting = 62177.30281943 -60554.95210769 entropy T*S EENTRO = -0.01675388 eigenvalues EBANDS = -2536.92908735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.78287501 eV energy without entropy = -400.76612114 energy(sigma->0) = -400.77729039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11610 total energy-change (2. order) :-0.2432225E+01 (-0.7699416E-01) number of electron 674.0000009 magnetization 29.1446718 augmentation part 200.3179710 magnetization 18.9026406 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.597968 electrons x Angstroem Tr[quadrupol] -14404.180294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010461 eV added-field ion interaction 35.533767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66762E+00 rms(broyden)= 0.66761E+00 rms(prec ) = 0.79876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8311 3.7571 2.4418 1.3870 1.3870 0.6830 0.6830 0.6809 0.6809 0.3752 0.3752 0.4130 0.1287 0.2958 0.2384 0.2244 0.1827 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.17553172 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400410.70812767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.95367526 PAW double counting = 62113.61372116 -60490.88831677 entropy T*S EENTRO = -0.01813135 eigenvalues EBANDS = -2510.41905625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.21510024 eV energy without entropy = -403.19696889 energy(sigma->0) = -403.20905646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13012 total energy-change (2. order) :-0.4269360E+01 (-0.2181025E+00) number of electron 674.0000009 magnetization 26.1603172 augmentation part 200.0793910 magnetization 18.3848452 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.350559 electrons x Angstroem Tr[quadrupol] -14406.460599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003595 eV added-field ion interaction 16.647948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63518E+00 rms(broyden)= 0.63516E+00 rms(prec ) = 0.75802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8480 4.3836 2.5203 1.4273 1.4273 0.6882 0.6882 0.6700 0.6700 0.5053 0.3753 0.3753 0.1287 0.2934 0.2796 0.2291 0.2291 0.1826 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.29657821 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400462.75791702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.73222187 PAW double counting = 61965.53029106 -60341.94697540 entropy T*S EENTRO = -0.02332439 eigenvalues EBANDS = -2441.39093797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.48445996 eV energy without entropy = -407.46113557 energy(sigma->0) = -407.47668516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11676 total energy-change (2. order) :-0.1986706E+01 (-0.5334326E-01) number of electron 674.0000009 magnetization 25.0125137 augmentation part 199.9801447 magnetization 18.6305619 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.175097 electrons x Angstroem Tr[quadrupol] -14407.974397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000897 eV added-field ion interaction 7.270438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62677E+00 rms(broyden)= 0.62677E+00 rms(prec ) = 0.75423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8041 4.3869 2.5221 1.4278 1.4278 0.6882 0.6882 0.6695 0.6695 0.5054 0.3753 0.3753 0.1287 0.2926 0.2795 0.2290 0.2290 0.1826 0.1910 0.0088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.92176659 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400492.25042701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.13153535 PAW double counting = 61885.84350610 -60261.89447256 entropy T*S EENTRO = -0.02241533 eigenvalues EBANDS = -2403.27626320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47116641 eV energy without entropy = -409.44875108 energy(sigma->0) = -409.46369464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10667 total energy-change (2. order) :-0.5169804E+00 (-0.9218868E-02) number of electron 674.0000009 magnetization 24.1665708 augmentation part 199.9581611 magnetization 18.3091465 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.134839 electrons x Angstroem Tr[quadrupol] -14409.037746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000532 eV added-field ion interaction 10.828869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58695E+00 rms(broyden)= 0.58695E+00 rms(prec ) = 0.69584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7812 4.3752 2.5155 1.4252 1.4252 0.6885 0.6885 0.6718 0.6718 0.5162 0.3754 0.3754 0.2131 0.1287 0.2900 0.2900 0.2291 0.2291 0.1825 0.1921 0.1403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.48056290 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400504.48138216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68631179 PAW double counting = 61856.93739200 -60232.90529515 entropy T*S EENTRO = -0.02336760 eigenvalues EBANDS = -2394.75797223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98814679 eV energy without entropy = -409.96477919 energy(sigma->0) = -409.98035759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10674 total energy-change (2. order) :-0.4682249E+00 (-0.4365068E-02) number of electron 674.0000009 magnetization 23.1895714 augmentation part 199.9455756 magnetization 17.7544885 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.115816 electrons x Angstroem Tr[quadrupol] -14409.672649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000392 eV added-field ion interaction 11.720002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57473E+00 rms(broyden)= 0.57473E+00 rms(prec ) = 0.67017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7768 4.3552 2.5032 1.4194 1.4194 0.6409 0.6895 0.6895 0.6715 0.6715 0.5339 0.3756 0.3756 0.1287 0.2851 0.2851 0.2201 0.2201 0.2278 0.2278 0.1826 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.37183528 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400512.64127591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.25689052 PAW double counting = 61840.08224894 -60216.03803781 entropy T*S EENTRO = -0.02283850 eigenvalues EBANDS = -2387.54079788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45637170 eV energy without entropy = -410.43353320 energy(sigma->0) = -410.44875886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10951 total energy-change (2. order) :-0.5121812E+00 (-0.3948527E-02) number of electron 674.0000009 magnetization 24.0219801 augmentation part 199.9341899 magnetization 19.0618314 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.007919 electrons x Angstroem Tr[quadrupol] -14409.847697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.446979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62225E+00 rms(broyden)= 0.62225E+00 rms(prec ) = 0.74784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7809 4.3260 2.4870 1.4119 1.4119 1.1642 0.6910 0.6910 0.6661 0.6661 0.4993 0.3747 0.3747 0.3716 0.3716 0.1287 0.2960 0.2630 0.2292 0.2292 0.1826 0.1904 0.1527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09920223 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400520.48334762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.84846940 PAW double counting = 61822.63697697 -60198.59422580 entropy T*S EENTRO = -0.01872643 eigenvalues EBANDS = -2368.53250529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96855287 eV energy without entropy = -410.94982644 energy(sigma->0) = -410.96231072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10306 total energy-change (2. order) : 0.5047650E+00 (-0.1445461E-02) number of electron 674.0000009 magnetization 26.7940235 augmentation part 199.9484704 magnetization 21.4000858 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.069837 electrons x Angstroem Tr[quadrupol] -14409.404538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 6.025304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62702E+00 rms(broyden)= 0.62702E+00 rms(prec ) = 0.75721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8859 4.4886 3.0504 2.4892 1.4079 1.4079 0.7807 0.7807 0.6866 0.6866 0.6613 0.6613 0.5138 0.3749 0.3749 0.1287 0.3154 0.3154 0.2429 0.2429 0.2243 0.1827 0.1901 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.67738690 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400513.04410773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.33604461 PAW double counting = 61836.06767287 -60212.05830944 entropy T*S EENTRO = -0.02004435 eigenvalues EBANDS = -2381.49803441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.46378789 eV energy without entropy = -410.44374354 energy(sigma->0) = -410.45710644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13485 total energy-change (2. order) : 0.5599370E+00 (-0.1221544E-01) number of electron 674.0000009 magnetization 30.4260749 augmentation part 199.9898753 magnetization 23.5891257 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.151790 electrons x Angstroem Tr[quadrupol] -14408.044845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000674 eV added-field ion interaction 15.813216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77295E+00 rms(broyden)= 0.77294E+00 rms(prec ) = 0.98934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0201 5.9327 4.9109 2.5468 1.4298 1.4298 0.9583 0.9583 0.6852 0.6852 0.6519 0.6519 0.5916 0.3749 0.3749 0.1287 0.3215 0.3215 0.2782 0.2481 0.2360 0.2251 0.1827 0.1901 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.46476703 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400490.32610620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.17053219 PAW double counting = 61857.01389540 -60233.05563527 entropy T*S EENTRO = -0.02053062 eigenvalues EBANDS = -2414.22637707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90385088 eV energy without entropy = -409.88332026 energy(sigma->0) = -409.89700734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14147 total energy-change (2. order) : 0.1145326E+01 (-0.1260426E-01) number of electron 674.0000009 magnetization 32.3504581 augmentation part 200.0028251 magnetization 23.6680551 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.162667 electrons x Angstroem Tr[quadrupol] -14406.292833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000774 eV added-field ion interaction 11.122371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86399E+00 rms(broyden)= 0.86398E+00 rms(prec ) = 0.11342E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 7.7325 4.9249 2.5737 1.4422 1.4422 0.9851 0.9851 0.6845 0.6845 0.6670 0.6670 0.5873 0.3749 0.3749 0.3312 0.3312 0.1287 0.2928 0.2528 0.2347 0.2255 0.1916 0.1828 0.1847 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.77382259 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400474.31682622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.75629051 PAW double counting = 61875.70128876 -60251.69019116 entropy T*S EENTRO = -0.02316516 eigenvalues EBANDS = -2426.03534741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75852442 eV energy without entropy = -408.73535926 energy(sigma->0) = -408.75080270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11465 total energy-change (2. order) : 0.4477542E+00 (-0.2695174E-02) number of electron 674.0000009 magnetization 25.9599928 augmentation part 199.9917473 magnetization 16.4893875 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.190841 electrons x Angstroem Tr[quadrupol] -14405.707930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001065 eV added-field ion interaction 9.632368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84418E+00 rms(broyden)= 0.84418E+00 rms(prec ) = 0.11036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9829 5.5816 5.3967 2.5254 1.4350 1.4350 0.9990 0.9990 0.5865 0.6858 0.6858 0.6400 0.6400 0.6265 0.3748 0.3748 0.3456 0.3456 0.1287 0.2984 0.2497 0.2367 0.2251 0.1827 0.1896 0.1990 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.28352775 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400469.00437852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.31556342 PAW double counting = 61889.56836718 -60265.50050105 entropy T*S EENTRO = -0.01526904 eigenvalues EBANDS = -2430.03368358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31077017 eV energy without entropy = -408.29550113 energy(sigma->0) = -408.30568049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14924 total energy-change (2. order) :-0.1982057E+01 (-0.2828043E-01) number of electron 674.0000009 magnetization 25.7288446 augmentation part 199.9779022 magnetization 19.4320662 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.022206 electrons x Angstroem Tr[quadrupol] -14407.506730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.922066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10649E+01 rms(broyden)= 0.10649E+01 rms(prec ) = 0.13960E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9890 6.4425 5.4017 2.5088 1.4388 1.4388 0.9793 0.9793 0.6857 0.6857 0.6466 0.6466 0.6382 0.4571 0.4571 0.3748 0.3748 0.3394 0.3394 0.1287 0.2982 0.2478 0.2376 0.2249 0.1827 0.1919 0.1885 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.73014450 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400493.92462043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43019586 PAW double counting = 61821.53357421 -60197.49556679 entropy T*S EENTRO = -0.02334674 eigenvalues EBANDS = -2394.61881159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29282733 eV energy without entropy = -410.26948059 energy(sigma->0) = -410.28504508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) : 0.1038151E+01 (-0.4472350E-03) number of electron 674.0000009 magnetization 21.8818139 augmentation part 199.9761586 magnetization 15.6719717 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.029375 electrons x Angstroem Tr[quadrupol] -14407.544683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.132080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10636E+01 rms(broyden)= 0.10636E+01 rms(prec ) = 0.13972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9280 5.5132 3.8185 2.5192 2.0014 1.4419 1.4419 0.9982 0.9982 0.6855 0.6855 0.6453 0.6453 0.6325 0.3749 0.3749 0.3404 0.3404 0.1287 0.3341 0.3341 0.2965 0.2471 0.2379 0.2249 0.1680 0.1905 0.1827 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.52012054 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400494.82751560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.46206443 PAW double counting = 61818.93398959 -60194.89986625 entropy T*S EENTRO = -0.02133499 eigenvalues EBANDS = -2393.49773819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25467681 eV energy without entropy = -409.23334182 energy(sigma->0) = -409.24756515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13848 total energy-change (2. order) :-0.4126485E+00 (-0.5489988E-02) number of electron 674.0000009 magnetization 6.9930997 augmentation part 199.9348816 magnetization 2.2226782 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.110788 electrons x Angstroem Tr[quadrupol] -14408.943080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction -3.939074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10450E+01 rms(broyden)= 0.10450E+01 rms(prec ) = 0.13739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1001 7.6909 4.5067 4.5067 2.3734 1.4223 1.4223 0.9434 0.9434 0.6844 0.6844 0.7137 0.6480 0.6480 0.6010 0.6010 0.3748 0.3748 0.3429 0.3429 0.1287 0.2987 0.2473 0.2382 0.2249 0.2264 0.1827 0.1902 0.1678 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.71279284 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400513.87484595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.93172013 PAW double counting = 61774.19577984 -60149.93689119 entropy T*S EENTRO = 0.00202651 eigenvalues EBANDS = -2371.77351113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.66732529 eV energy without entropy = -409.66935180 energy(sigma->0) = -409.66800079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17523 total energy-change (2. order) :-0.1872022E+01 (-0.8520805E-01) number of electron 674.0000009 magnetization 5.6349211 augmentation part 199.9037723 magnetization 4.7958109 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.401768 electrons x Angstroem Tr[quadrupol] -14414.410045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004722 eV added-field ion interaction -11.887477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77366E+00 rms(broyden)= 0.77364E+00 rms(prec ) = 0.10085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1268 10.2188 3.9432 3.9432 2.2381 1.4717 1.4717 0.7877 0.7877 0.8033 0.8033 0.6892 0.6892 0.7147 0.6553 0.6553 0.3748 0.3748 0.4339 0.3663 0.1287 0.2999 0.2999 0.2428 0.2428 0.2259 0.2259 0.1827 0.1903 0.1678 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.76002604 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400579.96152583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.82070834 PAW double counting = 61651.13354836 -60026.79601988 entropy T*S EENTRO = 0.00359339 eigenvalues EBANDS = -2297.57528136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.53934727 eV energy without entropy = -411.54294066 energy(sigma->0) = -411.54054507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16068 total energy-change (2. order) :-0.1539981E+01 (-0.2414946E-01) number of electron 674.0000009 magnetization 7.7080194 augmentation part 199.8987458 magnetization 7.1044169 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.490285 electrons x Angstroem Tr[quadrupol] -14415.997117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007032 eV added-field ion interaction -13.043696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59951E+00 rms(broyden)= 0.59950E+00 rms(prec ) = 0.77184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1227 10.7560 3.7124 3.7124 2.1875 1.5271 1.5271 0.9792 0.9792 0.8928 0.8928 0.6873 0.6873 0.6205 0.6205 0.6253 0.5332 0.3748 0.3748 0.3939 0.1287 0.3266 0.3266 0.2918 0.2445 0.2399 0.2246 0.2192 0.1903 0.1827 0.1678 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.60149750 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400598.92503131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.23146103 PAW double counting = 61679.30969723 -60055.45455328 entropy T*S EENTRO = 0.00269593 eigenvalues EBANDS = -2276.92069876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.07932799 eV energy without entropy = -413.08202392 energy(sigma->0) = -413.08022663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15516 total energy-change (2. order) :-0.6821184E+00 (-0.1277733E-01) number of electron 674.0000009 magnetization 7.5801462 augmentation part 199.8913514 magnetization 6.4969953 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.490870 electrons x Angstroem Tr[quadrupol] -14416.364114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007049 eV added-field ion interaction -11.594690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47183E+00 rms(broyden)= 0.47182E+00 rms(prec ) = 0.57340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 12.3179 3.7356 3.7356 2.1099 1.6042 1.6042 1.1028 1.1028 0.9990 0.9990 0.6863 0.6863 0.6270 0.6270 0.5598 0.5598 0.5088 0.3748 0.3748 0.3526 0.1287 0.3189 0.2956 0.2453 0.2404 0.2252 0.2283 0.1678 0.1827 0.1760 0.1895 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.05048668 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400601.85530374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47422116 PAW double counting = 61717.70297447 -60094.18378223 entropy T*S EENTRO = 0.00709483 eigenvalues EBANDS = -2275.03274118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.76144635 eV energy without entropy = -413.76854118 energy(sigma->0) = -413.76381129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15795 total energy-change (2. order) :-0.1099056E+01 (-0.1595446E-01) number of electron 674.0000009 magnetization 4.6824023 augmentation part 199.9135112 magnetization 3.5938876 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.529944 electrons x Angstroem Tr[quadrupol] -14417.719796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008216 eV added-field ion interaction -10.936469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31358E+00 rms(broyden)= 0.31356E+00 rms(prec ) = 0.33331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2240 14.9412 3.6527 3.6527 1.9882 1.7138 1.7138 1.0955 1.0955 1.0795 1.0795 0.6860 0.6860 0.6478 0.6478 0.6014 0.5531 0.5531 0.3748 0.3748 0.3594 0.3594 0.1287 0.3000 0.2933 0.2446 0.2401 0.2246 0.2194 0.1903 0.1827 0.1755 0.1680 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.70754084 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400612.07700496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26107744 PAW double counting = 61739.76179069 -60116.72377433 entropy T*S EENTRO = 0.00817437 eigenvalues EBANDS = -2264.87390980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86050208 eV energy without entropy = -414.86867645 energy(sigma->0) = -414.86322687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14951 total energy-change (2. order) :-0.8233508E+00 (-0.8582140E-02) number of electron 674.0000009 magnetization 3.2695480 augmentation part 199.9551173 magnetization 2.7104580 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.601460 electrons x Angstroem Tr[quadrupol] -14419.213603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010583 eV added-field ion interaction -12.412354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27873E+00 rms(broyden)= 0.27872E+00 rms(prec ) = 0.32458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2406 16.0937 3.6602 3.6602 1.8986 1.8084 1.8084 1.0664 1.0664 1.1204 1.1204 0.6867 0.6867 0.6807 0.6807 0.6262 0.5821 0.5821 0.3748 0.3748 0.4377 0.3615 0.1287 0.3029 0.3029 0.2563 0.2441 0.2401 0.2240 0.2224 0.1827 0.1903 0.1757 0.1678 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.22928803 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400621.03358648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34312042 PAW double counting = 61733.32182764 -60110.67609501 entropy T*S EENTRO = 0.00597207 eigenvalues EBANDS = -2253.94998322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68385288 eV energy without entropy = -415.68982495 energy(sigma->0) = -415.68584357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13203 total energy-change (2. order) :-0.1752942E+00 (-0.3287305E-02) number of electron 674.0000009 magnetization 3.1643612 augmentation part 199.9929182 magnetization 2.8912329 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.635504 electrons x Angstroem Tr[quadrupol] -14419.663480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011815 eV added-field ion interaction -13.114935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25551E+00 rms(broyden)= 0.25550E+00 rms(prec ) = 0.30879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 16.5218 3.7898 3.7898 1.9488 1.9488 1.7448 1.2125 1.2125 1.0575 1.0575 0.6876 0.6876 0.7362 0.7362 0.6552 0.6263 0.6263 0.5157 0.3748 0.3748 0.3914 0.3496 0.1287 0.3101 0.2902 0.2478 0.2464 0.2396 0.2246 0.2195 0.1903 0.1827 0.1755 0.1678 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.52547490 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400618.17018502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07804137 PAW double counting = 61732.64690985 -60110.22976200 entropy T*S EENTRO = 0.00412752 eigenvalues EBANDS = -2255.78935739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85914709 eV energy without entropy = -415.86327462 energy(sigma->0) = -415.86052293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13266 total energy-change (2. order) :-0.4026229E+00 (-0.4490089E-02) number of electron 674.0000009 magnetization 2.8767915 augmentation part 200.0187891 magnetization 2.6102753 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.636687 electrons x Angstroem Tr[quadrupol] -14418.547629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011859 eV added-field ion interaction -34.035320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20923E+00 rms(broyden)= 0.20922E+00 rms(prec ) = 0.24825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 17.7605 3.7960 3.7960 2.1945 2.1945 1.4586 1.3885 1.3885 1.0921 1.0921 0.6868 0.6868 0.7782 0.7782 0.6444 0.6444 0.6340 0.5196 0.5196 0.3748 0.3748 0.3612 0.3389 0.1287 0.3033 0.2920 0.2440 0.2407 0.2296 0.2250 0.2211 0.1827 0.1903 0.1756 0.1678 0.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.60504582 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400604.72073712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59789518 PAW double counting = 61749.94540033 -60127.73059117 entropy T*S EENTRO = 0.00365151 eigenvalues EBANDS = -2248.03803823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26177002 eV energy without entropy = -416.26542153 energy(sigma->0) = -416.26298719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13047 total energy-change (2. order) :-0.4270231E+00 (-0.3369690E-02) number of electron 674.0000009 magnetization 1.8868260 augmentation part 200.0544436 magnetization 1.6446792 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.596106 electrons x Angstroem Tr[quadrupol] -14417.508012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010396 eV added-field ion interaction -42.537306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18628E+00 rms(broyden)= 0.18627E+00 rms(prec ) = 0.22085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 19.2209 3.6492 3.6492 2.3028 2.3028 1.4833 1.4833 1.3984 1.1044 1.1044 0.8223 0.8223 0.6865 0.6865 0.6270 0.6270 0.5959 0.5959 0.5906 0.3748 0.3748 0.3816 0.3523 0.1287 0.3054 0.2932 0.2542 0.2414 0.2414 0.2240 0.2240 0.2150 0.1827 0.1903 0.1756 0.1678 0.1627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.10452350 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400584.21979319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05493083 PAW double counting = 61774.45116687 -60152.48330747 entropy T*S EENTRO = 0.00375566 eigenvalues EBANDS = -2259.67567294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68879308 eV energy without entropy = -416.69254873 energy(sigma->0) = -416.69004496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.1380859E+00 (-0.9707241E-03) number of electron 674.0000009 magnetization 0.9354803 augmentation part 200.0786372 magnetization 0.8731739 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.586911 electrons x Angstroem Tr[quadrupol] -14417.149922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010077 eV added-field ion interaction -45.383448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16356E+00 rms(broyden)= 0.16355E+00 rms(prec ) = 0.19674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3097 20.2619 3.5321 3.5321 2.3422 2.3422 1.5532 1.5532 1.3995 1.1017 1.1017 0.8898 0.8898 0.6865 0.6865 0.6549 0.6549 0.6114 0.6114 0.5832 0.3748 0.3748 0.4056 0.3534 0.3243 0.1287 0.3023 0.2874 0.2429 0.2429 0.2363 0.2247 0.2191 0.1903 0.1827 0.1678 0.1757 0.1842 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.25869990 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400572.31455875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82584239 PAW double counting = 61776.37001001 -60154.48817147 entropy T*S EENTRO = 0.00166073 eigenvalues EBANDS = -2268.55596544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82687897 eV energy without entropy = -416.82853970 energy(sigma->0) = -416.82743255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10769 total energy-change (2. order) :-0.2247633E-01 (-0.7238662E-03) number of electron 674.0000009 magnetization 0.9401382 augmentation part 200.1019333 magnetization 1.0561715 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.580265 electrons x Angstroem Tr[quadrupol] -14416.897548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009850 eV added-field ion interaction -44.869547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13587E+00 rms(broyden)= 0.13587E+00 rms(prec ) = 0.16291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 20.7759 3.4916 3.4916 2.3996 2.3996 1.6077 1.6077 1.4295 1.0993 1.0993 1.0127 1.0127 0.6868 0.6868 0.7046 0.7046 0.6155 0.6155 0.5632 0.4890 0.3748 0.3748 0.3828 0.3565 0.1287 0.3073 0.2955 0.2805 0.2447 0.2401 0.2307 0.2246 0.2203 0.1903 0.1827 0.1756 0.1678 0.1626 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.77282813 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400560.00246717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71624158 PAW double counting = 61774.63970791 -60152.80304060 entropy T*S EENTRO = 0.00263181 eigenvalues EBANDS = -2281.25086064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84935531 eV energy without entropy = -416.85198712 energy(sigma->0) = -416.85023258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.1591541E+00 (-0.8736089E-03) number of electron 674.0000009 magnetization 1.5002385 augmentation part 200.1295729 magnetization 1.5840336 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.533779 electrons x Angstroem Tr[quadrupol] -14416.078656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008335 eV added-field ion interaction -41.274941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10576E+00 rms(broyden)= 0.10575E+00 rms(prec ) = 0.12555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3043 20.7746 3.5017 3.5017 2.5237 2.5237 1.5741 1.5741 1.4335 1.1079 1.1079 1.0995 1.0995 0.6870 0.6870 0.7523 0.7523 0.6127 0.6127 0.5317 0.5317 0.4983 0.3748 0.3748 0.3760 0.3538 0.1287 0.3062 0.2948 0.2680 0.2434 0.2412 0.2307 0.2248 0.2198 0.1903 0.1827 0.1755 0.1627 0.1677 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.36894874 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400535.12178691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44806893 PAW double counting = 61785.99283485 -60164.23738045 entropy T*S EENTRO = 0.00221274 eigenvalues EBANDS = -2309.53701099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00850941 eV energy without entropy = -417.01072215 energy(sigma->0) = -417.00924699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11379 total energy-change (2. order) :-0.1314316E+00 (-0.8296908E-03) number of electron 674.0000009 magnetization 1.8954563 augmentation part 200.1453071 magnetization 1.8233377 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.496887 electrons x Angstroem Tr[quadrupol] -14415.784973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007223 eV added-field ion interaction -25.079498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75499E-01 rms(broyden)= 0.75497E-01 rms(prec ) = 0.82083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 20.8028 3.4878 3.4878 2.6267 2.6267 1.5687 1.5687 1.4136 1.2328 1.2328 1.1095 1.1095 0.8087 0.8087 0.6868 0.6868 0.6238 0.6238 0.5862 0.5862 0.5096 0.3748 0.3748 0.3748 0.3527 0.1287 0.3165 0.3018 0.2896 0.2559 0.2445 0.2407 0.2308 0.2248 0.2197 0.1903 0.1827 0.1755 0.1627 0.1676 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.56550474 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400510.80396410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23396886 PAW double counting = 61798.76225620 -60177.05863235 entropy T*S EENTRO = 0.00163259 eigenvalues EBANDS = -2349.91631068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13994105 eV energy without entropy = -417.14157365 energy(sigma->0) = -417.14048525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11289 total energy-change (2. order) :-0.1107302E+00 (-0.7117668E-03) number of electron 674.0000009 magnetization 1.6509074 augmentation part 200.1618097 magnetization 1.4509268 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.425552 electrons x Angstroem Tr[quadrupol] -14414.463131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005298 eV added-field ion interaction -25.288041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66499E-01 rms(broyden)= 0.66496E-01 rms(prec ) = 0.68727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2924 21.0790 3.4501 3.4501 2.6400 2.6400 1.6554 1.6554 1.4265 1.3215 1.3215 1.1069 1.1069 0.8227 0.8227 0.6867 0.6867 0.6258 0.6258 0.5794 0.5794 0.5085 0.5085 0.3748 0.3748 0.3937 0.3583 0.1287 0.3077 0.3008 0.2855 0.2518 0.2435 0.2408 0.2300 0.2247 0.2199 0.1903 0.1827 0.1755 0.1627 0.1676 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.35888686 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400483.39551861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03940688 PAW double counting = 61806.68166073 -60185.00530312 entropy T*S EENTRO = 0.00177227 eigenvalues EBANDS = -2377.00717992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25067126 eV energy without entropy = -417.25244353 energy(sigma->0) = -417.25126201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.6519898E-01 (-0.2889678E-03) number of electron 674.0000009 magnetization 0.9624501 augmentation part 200.1764521 magnetization 0.7836721 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.389385 electrons x Angstroem Tr[quadrupol] -14414.110649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004436 eV added-field ion interaction -16.168184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55305E-01 rms(broyden)= 0.55304E-01 rms(prec ) = 0.61029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 21.5062 3.4164 3.4164 3.0185 2.2958 2.2958 1.9966 1.4923 1.3908 1.3908 1.1104 1.1104 0.8753 0.8753 0.6868 0.6868 0.6868 0.6868 0.6113 0.6113 0.5556 0.5556 0.3748 0.3748 0.3979 0.3554 0.3554 0.1287 0.3047 0.2966 0.2758 0.2458 0.2392 0.2392 0.2321 0.2248 0.2197 0.1903 0.1827 0.1755 0.1627 0.1676 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.47960560 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400466.24828511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91666409 PAW double counting = 61806.01437817 -60184.35579145 entropy T*S EENTRO = 0.00153871 eigenvalues EBANDS = -2403.19958392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31587024 eV energy without entropy = -417.31740895 energy(sigma->0) = -417.31638314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12019 total energy-change (2. order) : 0.3631332E-02 (-0.8234982E-03) number of electron 674.0000009 magnetization 1.0422457 augmentation part 200.2069888 magnetization 0.9618593 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.302781 electrons x Angstroem Tr[quadrupol] -14412.624338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002682 eV added-field ion interaction -13.475570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51780E-01 rms(broyden)= 0.51777E-01 rms(prec ) = 0.63025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 21.3758 3.7534 3.4196 3.4196 2.4753 2.4753 2.0965 1.3871 1.3871 1.4202 1.1068 1.1068 0.8791 0.8791 0.6868 0.6868 0.6963 0.6963 0.6100 0.6100 0.5849 0.5849 0.5783 0.3748 0.3748 0.3807 0.3614 0.3379 0.1287 0.3064 0.2942 0.2742 0.2450 0.2395 0.2395 0.2318 0.2247 0.2196 0.1903 0.1827 0.1755 0.1627 0.1676 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.17397340 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400432.39753394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81446870 PAW double counting = 61805.78361563 -60184.18530887 entropy T*S EENTRO = 0.00122463 eigenvalues EBANDS = -2439.57828213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31223891 eV energy without entropy = -417.31346354 energy(sigma->0) = -417.31264712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11294 total energy-change (2. order) : 0.4530194E-01 (-0.4282485E-03) number of electron 674.0000009 magnetization 0.6927785 augmentation part 200.2172186 magnetization 0.5672050 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.229471 electrons x Angstroem Tr[quadrupol] -14411.511411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001540 eV added-field ion interaction -9.528170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40321E-01 rms(broyden)= 0.40318E-01 rms(prec ) = 0.43923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 21.6346 3.3124 3.3124 3.3043 2.3433 2.3433 1.4043 1.4043 1.1306 1.1306 0.8040 0.8040 0.8699 0.8699 0.6248 0.6248 0.5865 0.5865 0.4636 0.4636 0.4577 0.3793 0.3793 0.1241 0.3509 0.3235 0.3123 0.2935 0.2722 0.1627 0.1673 0.1721 0.1769 0.1916 0.1839 0.2489 0.2199 0.2277 0.2380 0.2324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.12251515 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400407.14306981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80263940 PAW double counting = 61817.01524473 -60195.48011642 entropy T*S EENTRO = 0.00119090 eigenvalues EBANDS = -2468.66094458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26693696 eV energy without entropy = -417.26812787 energy(sigma->0) = -417.26733393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12115 total energy-change (2. order) :-0.1851002E+00 (-0.9535335E-03) number of electron 674.0000009 magnetization 0.4048759 augmentation part 200.2071116 magnetization 0.3615757 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.245758 electrons x Angstroem Tr[quadrupol] -14411.650183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001767 eV added-field ion interaction -9.471215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36968E-01 rms(broyden)= 0.36965E-01 rms(prec ) = 0.46477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 21.7278 3.6477 3.2958 3.2958 2.5349 2.5349 1.4880 1.4880 1.1123 1.1123 0.9765 0.9765 0.8169 0.8169 0.6249 0.6249 0.6208 0.6208 0.5463 0.4536 0.4536 0.4673 0.1258 0.3774 0.3639 0.3468 0.3181 0.3033 0.1627 0.1674 0.1715 0.1768 0.1844 0.1914 0.2915 0.2705 0.2490 0.2199 0.2273 0.2317 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.17924370 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400409.56138778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63585821 PAW double counting = 61819.28371851 -60197.75054277 entropy T*S EENTRO = 0.00108995 eigenvalues EBANDS = -2466.31562066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45203716 eV energy without entropy = -417.45312711 energy(sigma->0) = -417.45240048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11381 total energy-change (2. order) :-0.6714103E-01 (-0.4672688E-03) number of electron 674.0000009 magnetization 0.1794264 augmentation part 200.2060141 magnetization 0.1786590 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.226712 electrons x Angstroem Tr[quadrupol] -14411.144275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001504 eV added-field ion interaction -8.737218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33995E-01 rms(broyden)= 0.33994E-01 rms(prec ) = 0.43702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 21.7839 4.3575 3.2984 3.2984 2.4151 2.4151 1.6016 1.6016 1.1063 1.1063 1.0524 1.0524 0.8103 0.8103 0.6240 0.6240 0.6495 0.6495 0.5781 0.4648 0.4648 0.4831 0.1258 0.3692 0.3692 0.3464 0.3464 0.3127 0.1627 0.1674 0.1715 0.1767 0.1843 0.1914 0.2891 0.2921 0.2691 0.2491 0.2200 0.2381 0.2273 0.2321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.91350423 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400399.38561218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55913180 PAW double counting = 61819.21166151 -60197.65034694 entropy T*S EENTRO = 0.00123799 eigenvalues EBANDS = -2477.24435825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51917819 eV energy without entropy = -417.52041618 energy(sigma->0) = -417.51959085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) :-0.3124101E-01 (-0.2594769E-03) number of electron 674.0000009 magnetization 0.1002142 augmentation part 200.2038959 magnetization 0.1283706 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.216771 electrons x Angstroem Tr[quadrupol] -14410.764175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001375 eV added-field ion interaction -8.354089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23329E-01 rms(broyden)= 0.23329E-01 rms(prec ) = 0.28600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 21.8357 5.4080 3.3035 3.3035 2.7743 1.7510 1.7510 1.4667 1.4667 1.1187 1.1187 1.0970 0.8001 0.8001 0.8862 0.6233 0.6233 0.6145 0.6145 0.5737 0.4607 0.4607 0.4504 0.3754 0.3754 0.1272 0.3496 0.3244 0.3099 0.2931 0.1627 0.1674 0.1714 0.1768 0.1844 0.1915 0.2731 0.2513 0.2498 0.2199 0.2272 0.2317 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.29676149 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400392.31086192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52390375 PAW double counting = 61817.97829726 -60196.38398917 entropy T*S EENTRO = 0.00121030 eigenvalues EBANDS = -2484.73134458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55041919 eV energy without entropy = -417.55162950 energy(sigma->0) = -417.55082263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11230 total energy-change (2. order) :-0.3219774E-01 (-0.1841183E-03) number of electron 674.0000009 magnetization 0.0672541 augmentation part 200.2012672 magnetization 0.0923885 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.206780 electrons x Angstroem Tr[quadrupol] -14410.353593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001251 eV added-field ion interaction -7.969054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17516E-01 rms(broyden)= 0.17516E-01 rms(prec ) = 0.19317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 21.9017 6.5993 3.3023 3.3023 2.8195 1.7619 1.7619 1.5874 1.5874 1.1121 1.1121 1.1763 0.8106 0.8106 0.9015 0.6230 0.6230 0.6450 0.6450 0.5719 0.4688 0.4688 0.4621 0.4307 0.1296 0.3771 0.3513 0.3502 0.3102 0.3102 0.2959 0.1626 0.1674 0.1714 0.1771 0.1843 0.1916 0.2713 0.2199 0.2507 0.2491 0.2271 0.2318 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.68192028 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400385.24295987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48760558 PAW double counting = 61819.80050572 -60198.20024669 entropy T*S EENTRO = 0.00124186 eigenvalues EBANDS = -2492.18628749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58261694 eV energy without entropy = -417.58385880 energy(sigma->0) = -417.58303089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11315 total energy-change (2. order) :-0.4959691E-01 (-0.1347379E-03) number of electron 674.0000009 magnetization -0.1717223 augmentation part 200.2004135 magnetization -0.1563049 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.198028 electrons x Angstroem Tr[quadrupol] -14410.003448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001147 eV added-field ion interaction -7.040929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11190E-01 rms(broyden)= 0.11190E-01 rms(prec ) = 0.12425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3000 18.2794 5.3554 2.9985 2.9985 2.2830 2.2830 1.9884 1.1752 1.1752 1.0346 1.0346 0.8407 0.8407 0.8646 0.6952 0.6952 0.5870 0.5870 0.6094 0.5667 0.4276 0.4022 0.1127 0.3713 0.3371 0.3144 0.3008 0.2885 0.1625 0.1669 0.1764 0.1764 0.1903 0.2095 0.2716 0.2241 0.2559 0.2477 0.2322 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.61014892 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400378.66041969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43240369 PAW double counting = 61823.14867334 -60201.56637254 entropy T*S EENTRO = 0.00117907 eigenvalues EBANDS = -2499.67343030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63221385 eV energy without entropy = -417.63339291 energy(sigma->0) = -417.63260687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.4718770E-01 (-0.5476175E-04) number of electron 674.0000009 magnetization -0.0852431 augmentation part 200.2017172 magnetization -0.0267752 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.208394 electrons x Angstroem Tr[quadrupol] -14409.937497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001270 eV added-field ion interaction -7.409470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15598E-01 rms(broyden)= 0.15597E-01 rms(prec ) = 0.17641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 18.7777 5.5585 2.9974 2.9974 2.4050 2.4050 1.9484 1.2025 1.2025 1.0934 1.0934 0.8475 0.8475 0.7872 0.7872 0.6736 0.6736 0.5936 0.5936 0.5380 0.5380 0.4081 0.4081 0.1092 0.3662 0.3308 0.3082 0.2999 0.2881 0.1625 0.1669 0.1764 0.1764 0.1902 0.2091 0.2717 0.2564 0.2245 0.2468 0.2387 0.2322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.24148535 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400377.64752747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38522689 PAW double counting = 61821.77551223 -60200.19239242 entropy T*S EENTRO = 0.00114793 eigenvalues EBANDS = -2500.31845773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67940154 eV energy without entropy = -417.68054948 energy(sigma->0) = -417.67978419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10528 total energy-change (2. order) :-0.2729332E-01 (-0.2511417E-04) number of electron 674.0000009 magnetization 0.0784629 augmentation part 200.2021022 magnetization 0.1137771 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.210256 electrons x Angstroem Tr[quadrupol] -14409.861526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001293 eV added-field ion interaction -7.475697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96963E-02 rms(broyden)= 0.96961E-02 rms(prec ) = 0.11542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3160 18.7425 6.0617 3.0243 3.0243 2.4603 2.4603 1.9336 1.2069 1.2069 1.2558 1.2558 0.9110 0.9110 0.8345 0.8345 0.6825 0.6825 0.5659 0.5659 0.5868 0.5684 0.4594 0.1118 0.4118 0.3723 0.3723 0.3250 0.3109 0.2998 0.2881 0.1625 0.1669 0.1755 0.1755 0.1899 0.2088 0.2716 0.2229 0.2525 0.2468 0.2384 0.2322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.17523530 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400376.67952152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35851521 PAW double counting = 61822.46909300 -60200.89219345 entropy T*S EENTRO = 0.00109211 eigenvalues EBANDS = -2501.21451919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70669487 eV energy without entropy = -417.70778697 energy(sigma->0) = -417.70705890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11106 total energy-change (2. order) :-0.3779262E-01 (-0.3081668E-04) number of electron 674.0000009 magnetization 0.1168354 augmentation part 200.2010266 magnetization 0.1095255 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.213783 electrons x Angstroem Tr[quadrupol] -14409.768338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001337 eV added-field ion interaction -7.601103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92787E-02 rms(broyden)= 0.92784E-02 rms(prec ) = 0.12177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 18.8184 7.6373 3.0416 3.0416 2.5017 2.3302 2.3302 1.4108 1.4108 1.1973 1.1973 0.9317 0.9317 0.8471 0.8471 0.6731 0.6731 0.6684 0.5710 0.5710 0.5161 0.5161 0.4425 0.3995 0.1144 0.3721 0.3548 0.1625 0.1670 0.1748 0.1748 0.1896 0.3198 0.3045 0.2991 0.2880 0.2075 0.2715 0.2210 0.2531 0.2470 0.2378 0.2323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.04978548 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400375.80496496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32554590 PAW double counting = 61822.41571660 -60200.83302829 entropy T*S EENTRO = 0.00103338 eigenvalues EBANDS = -2501.97417926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74448748 eV energy without entropy = -417.74552086 energy(sigma->0) = -417.74483194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10631 total energy-change (2. order) :-0.3059273E-01 (-0.1954999E-04) number of electron 674.0000009 magnetization 0.0534746 augmentation part 200.2005979 magnetization 0.0302280 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.216924 electrons x Angstroem Tr[quadrupol] -14409.688238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001377 eV added-field ion interaction -7.712785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85299E-02 rms(broyden)= 0.85297E-02 rms(prec ) = 0.11052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3564 18.8328 8.2128 3.1285 3.1285 2.5850 2.3811 2.3811 1.2006 1.2006 1.3824 1.3824 1.0186 1.0186 0.8611 0.8611 0.7101 0.7101 0.6160 0.6160 0.5360 0.5360 0.5058 0.5058 0.1143 0.4060 0.3827 0.3827 0.3409 0.1625 0.1670 0.1747 0.1747 0.1898 0.3192 0.2084 0.3016 0.2982 0.2840 0.2713 0.2202 0.2531 0.2470 0.2322 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.93806363 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400374.94222024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29853840 PAW double counting = 61821.98555315 -60200.39729632 entropy T*S EENTRO = 0.00101752 eigenvalues EBANDS = -2502.73434002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77508022 eV energy without entropy = -417.77609774 energy(sigma->0) = -417.77541939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8194 total energy-change (2. order) :-0.3008226E-02 (-0.4220043E-05) number of electron 674.0000009 magnetization 0.0109529 augmentation part 200.2012879 magnetization -0.0008429 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.219440 electrons x Angstroem Tr[quadrupol] -14409.700396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001409 eV added-field ion interaction -7.802226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51713E-02 rms(broyden)= 0.51712E-02 rms(prec ) = 0.69911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2868 14.8945 8.2930 2.3939 2.3939 2.4754 2.4754 1.8513 1.8513 1.2202 1.2202 1.2756 0.8532 0.8532 0.7472 0.5878 0.5878 0.6185 0.6185 0.5760 0.4435 0.4435 0.1043 0.3997 0.3739 0.3739 0.1626 0.1668 0.1745 0.1745 0.1903 0.3261 0.3056 0.2993 0.2898 0.2712 0.2180 0.2523 0.2472 0.2324 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.84859018 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400375.18302179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29492353 PAW double counting = 61820.94896564 -60199.35888855 entropy T*S EENTRO = 0.00105368 eigenvalues EBANDS = -2502.40531479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77808844 eV energy without entropy = -417.77914212 energy(sigma->0) = -417.77843967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7493 total energy-change (2. order) :-0.6679773E-03 (-0.2693094E-05) number of electron 674.0000009 magnetization 0.0144835 augmentation part 200.2017962 magnetization 0.0118144 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.222419 electrons x Angstroem Tr[quadrupol] -14409.778222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001447 eV added-field ion interaction -7.244521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28424E-02 rms(broyden)= 0.28421E-02 rms(prec ) = 0.34171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 14.9236 8.6034 2.4263 2.4263 2.5168 2.5168 1.7922 1.5932 1.5932 1.2261 1.2261 0.8800 0.8438 0.8438 0.5912 0.5912 0.6801 0.6233 0.6233 0.5660 0.4661 0.1018 0.4109 0.3862 0.3862 0.3506 0.1626 0.1668 0.1745 0.1745 0.1902 0.3215 0.3016 0.2982 0.2188 0.2771 0.2710 0.2523 0.2474 0.2321 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.40625671 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400375.99338364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29389218 PAW double counting = 61820.25388782 -60198.66389005 entropy T*S EENTRO = 0.00108196 eigenvalues EBANDS = -2502.15220507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77875642 eV energy without entropy = -417.77983838 energy(sigma->0) = -417.77911707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7310 total energy-change (2. order) :-0.8267729E-03 (-0.2341376E-05) number of electron 674.0000009 magnetization -0.0119694 augmentation part 200.2014593 magnetization -0.0148321 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.224998 electrons x Angstroem Tr[quadrupol] -14409.811927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001481 eV added-field ion interaction -7.328535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21224E-02 rms(broyden)= 0.21222E-02 rms(prec ) = 0.23285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 15.4629 8.6336 2.4282 2.4282 2.5262 2.5262 2.1694 1.5764 1.5764 1.2220 1.2220 1.1005 0.8215 0.8215 0.7340 0.5992 0.5992 0.6369 0.6369 0.5491 0.4991 0.0966 0.4208 0.3933 0.3787 0.3689 0.1626 0.1669 0.1743 0.1743 0.1901 0.3282 0.3060 0.3060 0.2937 0.2184 0.2322 0.2390 0.2507 0.2482 0.2714 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.32220920 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400376.79261443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29386701 PAW double counting = 61820.44316858 -60198.85596654 entropy T*S EENTRO = 0.00109139 eigenvalues EBANDS = -2501.26694205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77958319 eV energy without entropy = -417.78067458 energy(sigma->0) = -417.77994699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7098 total energy-change (2. order) :-0.7383918E-03 (-0.1878007E-05) number of electron 674.0000009 magnetization 0.0101707 augmentation part 200.2015878 magnetization 0.0128382 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.228279 electrons x Angstroem Tr[quadrupol] -14409.882577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001525 eV added-field ion interaction -6.754307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16510E-02 rms(broyden)= 0.16507E-02 rms(prec ) = 0.18169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3058 15.6421 9.1583 2.4019 2.4019 2.6132 2.6132 1.8778 1.7056 1.5702 1.5702 1.2507 1.2507 0.8625 0.8625 0.7572 0.7572 0.6515 0.6515 0.6238 0.5293 0.5293 0.4777 0.0975 0.4049 0.3841 0.3841 0.3530 0.1627 0.1669 0.1741 0.1741 0.1902 0.3241 0.3030 0.2974 0.2222 0.2222 0.2770 0.2699 0.2580 0.2488 0.2432 0.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.89639382 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400377.65960566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29413088 PAW double counting = 61820.19160764 -60198.60690100 entropy T*S EENTRO = 0.00110099 eigenvalues EBANDS = -2500.97265193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78032158 eV energy without entropy = -417.78142257 energy(sigma->0) = -417.78068858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7190 total energy-change (2. order) :-0.9154361E-03 (-0.1961368E-05) number of electron 674.0000009 magnetization 0.0016022 augmentation part 200.2008878 magnetization -0.0003443 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.231684 electrons x Angstroem Tr[quadrupol] -14409.563908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001570 eV added-field ion interaction -13.767616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12708E-02 rms(broyden)= 0.12704E-02 rms(prec ) = 0.15498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 15.7179 9.3468 2.4103 2.4103 2.9031 2.5394 2.0900 2.0900 1.5746 1.5746 1.2440 1.2440 0.9206 0.8691 0.8691 0.7079 0.6352 0.6352 0.6096 0.6096 0.5787 0.4766 0.0966 0.4242 0.4018 0.3774 0.3774 0.3457 0.1742 0.1742 0.1668 0.1627 0.1903 0.3232 0.2045 0.3032 0.2962 0.2204 0.2328 0.2407 0.2478 0.2570 0.2744 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.88303954 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400378.58184805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29568057 PAW double counting = 61820.34761898 -60198.76506520 entropy T*S EENTRO = 0.00109389 eigenvalues EBANDS = -2493.03736042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78123702 eV energy without entropy = -417.78233091 energy(sigma->0) = -417.78160165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6726 total energy-change (2. order) :-0.5231256E-03 (-0.1002466E-05) number of electron 674.0000009 magnetization 0.0039373 augmentation part 200.2010276 magnetization 0.0034779 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.234408 electrons x Angstroem Tr[quadrupol] -14409.481679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001607 eV added-field ion interaction -16.027682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72335E-03 rms(broyden)= 0.72280E-03 rms(prec ) = 0.95625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1535 10.8383 6.1108 3.0879 1.8889 1.8889 2.2857 2.2857 1.6436 1.3720 1.3720 1.1709 1.1709 1.0853 0.7332 0.7332 0.7182 0.6307 0.6225 0.6225 0.5099 0.4860 0.1067 0.3947 0.3729 0.3729 0.1628 0.1668 0.1783 0.1910 0.1995 0.2139 0.3365 0.3160 0.3120 0.2953 0.2325 0.2503 0.2734 0.2682 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.62293632 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400379.25108214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29666287 PAW double counting = 61819.97809030 -60198.39572926 entropy T*S EENTRO = 0.00110160 eigenvalues EBANDS = -2490.10934350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78176015 eV energy without entropy = -417.78286174 energy(sigma->0) = -417.78212734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5633 total energy-change (2. order) :-0.3311464E-03 (-0.5508476E-06) number of electron 674.0000009 magnetization 0.0075303 augmentation part 200.2010296 magnetization 0.0065755 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.235353 electrons x Angstroem Tr[quadrupol] -14409.456853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001620 eV added-field ion interaction -16.794461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61574E-03 rms(broyden)= 0.61514E-03 rms(prec ) = 0.68670E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1566 10.8895 6.2940 3.4555 1.8830 1.8830 2.3038 2.3038 1.7452 1.3769 1.3769 1.1533 1.1533 1.1414 0.7479 0.7479 0.7147 0.6935 0.6286 0.6286 0.5878 0.5050 0.0959 0.4104 0.3772 0.3772 0.1628 0.1666 0.1783 0.1877 0.1987 0.2162 0.3388 0.3199 0.3199 0.2978 0.2978 0.2325 0.2501 0.2734 0.2671 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.85614431 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400379.56764164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29699896 PAW double counting = 61819.93256169 -60198.35076402 entropy T*S EENTRO = 0.00110495 eigenvalues EBANDS = -2489.02609921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78209129 eV energy without entropy = -417.78319625 energy(sigma->0) = -417.78245961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4867 total energy-change (2. order) :-0.2195854E-03 (-0.2757642E-06) number of electron 674.0000009 magnetization 0.0041980 augmentation part 200.2009648 magnetization 0.0026130 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.235586 electrons x Angstroem Tr[quadrupol] -14409.501161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001624 eV added-field ion interaction -16.108193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96700E-03 rms(broyden)= 0.96664E-03 rms(prec ) = 0.12589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1458 10.9660 6.2148 3.4761 1.8852 1.8852 2.3772 2.3772 1.6159 1.1433 1.1433 1.2857 1.2857 1.2714 1.0640 0.7513 0.7513 0.7102 0.6282 0.6282 0.5951 0.0583 0.5161 0.4483 0.3851 0.3851 0.3733 0.1628 0.1666 0.1783 0.1817 0.3402 0.1987 0.2173 0.3238 0.3052 0.2957 0.2310 0.2384 0.2794 0.2716 0.2645 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.54240900 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400379.82165364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29744088 PAW double counting = 61819.94540231 -60198.36369144 entropy T*S EENTRO = 0.00111167 eigenvalues EBANDS = -2489.45893332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78231088 eV energy without entropy = -417.78342255 energy(sigma->0) = -417.78268143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3943 total energy-change (2. order) :-0.1340195E-03 (-0.1561130E-06) number of electron 674.0000009 magnetization 0.0096495 augmentation part 200.2010419 magnetization 0.0087869 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.235417 electrons x Angstroem Tr[quadrupol] -14409.536227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001621 eV added-field ion interaction -15.394248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81002E-03 rms(broyden)= 0.80962E-03 rms(prec ) = 0.10908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 10.9385 6.3693 3.6581 1.8937 1.8937 2.4968 2.4968 1.7392 1.7392 1.1192 1.1192 1.0918 1.0918 1.0846 0.9172 0.7396 0.7396 0.6638 0.6201 0.6201 0.5781 0.5241 0.0651 0.4036 0.3756 0.3756 0.1628 0.1670 0.1776 0.1853 0.1853 0.3433 0.2042 0.3220 0.3142 0.2948 0.2948 0.2233 0.2305 0.2428 0.2501 0.2730 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.25635617 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400379.83862993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29720738 PAW double counting = 61819.92426834 -60198.34260811 entropy T*S EENTRO = 0.00110584 eigenvalues EBANDS = -2490.15574825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78244490 eV energy without entropy = -417.78355073 energy(sigma->0) = -417.78281351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4760 total energy-change (2. order) :-0.1385170E-03 (-0.1810983E-06) number of electron 674.0000009 magnetization 0.0083464 augmentation part 200.2010285 magnetization 0.0062246 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.235411 electrons x Angstroem Tr[quadrupol] -14409.571326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001621 eV added-field ion interaction -14.691494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63785E-03 rms(broyden)= 0.63732E-03 rms(prec ) = 0.69888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 10.9547 6.6188 3.4512 1.9158 1.9158 2.4814 2.4814 2.1368 1.6637 1.3993 1.3993 1.1071 1.1071 1.0729 0.9758 0.7255 0.7255 0.6775 0.6188 0.6188 0.5986 0.5759 0.0705 0.4682 0.4036 0.3761 0.3761 0.1628 0.1670 0.1755 0.1766 0.1871 0.3416 0.2000 0.2165 0.3206 0.2345 0.2365 0.2483 0.2664 0.2730 0.2982 0.2982 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.95911041 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400379.89631032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29728554 PAW double counting = 61819.93482234 -60198.35289641 entropy T*S EENTRO = 0.00110610 eigenvalues EBANDS = -2490.80130474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78258341 eV energy without entropy = -417.78368952 energy(sigma->0) = -417.78295211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) :-0.1116683E-03 (-0.1116905E-06) number of electron 674.0000009 magnetization -0.0011865 augmentation part 200.2010248 magnetization -0.0030865 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.235496 electrons x Angstroem Tr[quadrupol] -14409.570984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001622 eV added-field ion interaction -14.696769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49061E-03 rms(broyden)= 0.48992E-03 rms(prec ) = 0.52793E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2246 12.0410 7.8030 3.6651 2.3997 2.3997 2.0208 2.0208 1.4706 1.4006 0.9647 0.9647 0.9840 0.9840 0.8994 0.6922 0.6166 0.6166 0.6144 0.5748 0.5327 0.0602 0.4265 0.4265 0.3911 0.3777 0.1627 0.1668 0.1734 0.1863 0.3379 0.3207 0.2002 0.2982 0.2845 0.2753 0.2659 0.2324 0.2419 0.2419 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.95383403 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400379.95664400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29737527 PAW double counting = 61819.87924905 -60198.29678714 entropy T*S EENTRO = 0.00110322 eigenvalues EBANDS = -2490.73642918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78269508 eV energy without entropy = -417.78379830 energy(sigma->0) = -417.78306282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3649 total energy-change (2. order) :-0.1899237E-04 (-0.5955300E-07) number of electron 674.0000009 magnetization 0.0002715 augmentation part 200.2011126 magnetization 0.0005224 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.235541 electrons x Angstroem Tr[quadrupol] -14409.608501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001623 eV added-field ion interaction -13.996813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25392E-03 rms(broyden)= 0.25262E-03 rms(prec ) = 0.29349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 12.0300 8.1468 3.8946 2.3988 2.3988 2.0748 2.0748 1.4301 1.4301 0.9690 0.9690 1.0392 0.9726 0.8998 0.6923 0.6251 0.6251 0.6171 0.5742 0.5481 0.0605 0.4109 0.4109 0.3995 0.3758 0.1627 0.1669 0.1726 0.1858 0.3343 0.3377 0.2006 0.3095 0.2325 0.2409 0.2409 0.2971 0.2858 0.2655 0.2747 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.65378947 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400380.01555667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29733284 PAW double counting = 61819.78220634 -60198.19962510 entropy T*S EENTRO = 0.00110689 eigenvalues EBANDS = -2491.37757151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78271407 eV energy without entropy = -417.78382096 energy(sigma->0) = -417.78308304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.3002580E-04 (-0.3833261E-07) number of electron 674.0000009 magnetization 0.0006888 augmentation part 200.2010969 magnetization 0.0005822 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.235637 electrons x Angstroem Tr[quadrupol] -14409.609752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001624 eV added-field ion interaction -14.002533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16114E-03 rms(broyden)= 0.15910E-03 rms(prec ) = 0.19019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2163 12.0509 8.1447 4.2179 2.4040 2.4040 2.0289 2.0289 1.5113 1.5113 0.9725 0.9725 1.1593 0.9353 0.8838 0.7520 0.6933 0.6405 0.6405 0.5950 0.5681 0.0730 0.4379 0.4149 0.4149 0.3783 0.3783 0.3384 0.3248 0.1627 0.1698 0.1664 0.1810 0.1958 0.2985 0.2858 0.2787 0.2237 0.2656 0.2591 0.2479 0.2409 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.64806777 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400380.07110258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29743654 PAW double counting = 61819.78397158 -60198.20132758 entropy T*S EENTRO = 0.00110397 eigenvalues EBANDS = -2491.31649748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78274410 eV energy without entropy = -417.78384807 energy(sigma->0) = -417.78311209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2941 total energy-change (2. order) :-0.3019415E-04 (-0.3165591E-07) number of electron 674.0000009 magnetization 0.0015721 augmentation part 200.2010959 magnetization 0.0013544 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.235630 electrons x Angstroem Tr[quadrupol] -14409.647084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001624 eV added-field ion interaction -13.299078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10528E-03 rms(broyden)= 0.10212E-03 rms(prec ) = 0.11546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2238 12.1049 8.3114 4.3686 2.5715 2.3248 2.0160 2.0160 1.6996 1.6996 0.9737 0.9737 1.2254 0.9201 0.9201 0.8517 0.6948 0.6588 0.6588 0.6128 0.5493 0.5493 0.0757 0.4212 0.4212 0.4239 0.3797 0.3741 0.1626 0.1669 0.1706 0.1841 0.1841 0.3382 0.3224 0.2114 0.2988 0.2836 0.2769 0.2648 0.2313 0.2405 0.2405 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.35152288 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400380.13738954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29748453 PAW double counting = 61819.78319341 -60198.20057759 entropy T*S EENTRO = 0.00110742 eigenvalues EBANDS = -2491.95371908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78277429 eV energy without entropy = -417.78388172 energy(sigma->0) = -417.78314344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.8945441E-05 (-0.3582698E-07) number of electron 674.0000009 magnetization 0.0015721 augmentation part 200.2010959 magnetization 0.0013544 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.235669 electrons x Angstroem Tr[quadrupol] -14409.647667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001625 eV added-field ion interaction -13.301280 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.34932097 Ewald energy TEWEN = 350436.12497035 -Hartree energ DENC = -400380.18504332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29755356 PAW double counting = 61819.78688876 -60198.20422263 entropy T*S EENTRO = 0.00110564 eigenvalues EBANDS = -2491.90398990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78278324 eV energy without entropy = -417.78388888 energy(sigma->0) = -417.78315179 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.7740 2 -73.7692 3 -73.7811 4 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W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.63147 E6 (eV) : -19.8916 E8 (eV) : -17.7399 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 386141.61708385337.45359************ -290.28797 122.73423 163.79504 Hartree396365.48402395720.72378************ -150.51114 103.50070 172.87426 E(xc) -2990.18235 -2990.77074 -3010.16945 -0.53532 0.07509 -0.13591 Local ************************800553.55324 417.57631 -220.96008 -337.36392 n-local 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0.610E+01 -.234E+01 -.200E-04 -.140E-03 0.947E-03 ----------------------------------------------------------------------------------------------- -.345E+02 0.777E+01 0.390E+01 0.682E-12 -.142E-12 -.637E-11 0.345E+02 -.777E+01 -.383E+01 -.205E-03 -.178E-03 -.746E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04758 6.38614 29.04960 0.002119 -0.000040 0.001231 9.66311 8.78421 29.04614 0.001981 -0.000095 0.003017 8.27909 6.38692 29.05108 0.000120 -0.001479 -0.007095 6.89164 8.78643 29.04335 0.000407 0.003175 -0.002430 12.43551 3.98373 0.00357 -0.000135 0.001953 0.009269 11.04893 1.58552 29.04891 0.002506 0.000688 -0.002640 9.66414 3.98404 29.04592 0.001441 -0.001106 -0.000242 2.73470 1.58653 0.00431 0.000739 -0.002239 0.013879 15.20582 8.78756 29.04519 -0.002398 -0.001404 -0.007987 13.81883 6.38531 29.05177 0.002075 -0.000289 0.001828 12.43475 8.78530 29.04573 -0.000163 -0.000428 0.000215 5.50596 6.38650 29.05087 -0.004684 -0.001397 -0.009263 8.27915 1.58311 29.04807 -0.002683 -0.001882 -0.002044 6.89178 3.98390 29.04953 -0.001265 -0.002675 -0.006166 5.50430 1.58306 0.00210 0.002831 -0.000142 0.007473 4.11805 3.98374 0.00158 0.000536 -0.000685 0.014583 12.43446 7.18117 2.29225 0.004843 0.002143 -0.007128 11.05113 4.78304 2.29263 0.006351 0.000682 -0.003889 9.66493 7.18287 2.29806 0.001091 -0.000897 -0.012917 13.82541 4.77957 2.30727 0.000456 0.005297 -0.003111 11.04819 9.58299 2.29255 0.004044 0.000697 -0.004269 4.12215 2.38781 2.31289 0.002066 -0.000779 -0.001044 8.28134 9.58525 2.28946 0.000752 0.004118 -0.003907 12.44815 2.38833 2.30688 0.004098 0.004538 0.000378 8.27929 4.78185 2.28792 -0.003452 0.001167 -0.015205 6.89383 7.18436 2.28911 -0.002545 0.002493 -0.020007 5.50465 4.78108 2.29467 0.006365 0.004700 -0.009120 15.20587 7.18011 2.28787 0.003709 0.002219 -0.013203 9.66704 2.38328 2.29341 0.002128 0.002074 -0.009063 13.82101 9.58607 2.29165 0.000550 -0.001026 -0.008046 6.88654 2.38384 2.29287 0.000808 0.005503 -0.005818 16.59602 9.58940 2.28653 0.001497 0.000662 -0.010413 5.49754 3.18365 4.56624 0.003176 0.004046 0.009012 4.12328 5.58000 4.55941 -0.001809 0.010169 0.015736 2.75312 3.18874 4.59921 -0.000750 0.003190 0.017449 12.43282 5.57820 4.55408 0.006604 0.004762 0.016516 6.89368 0.78177 4.55198 0.001643 0.003140 0.004365 11.05298 7.98008 4.55088 0.001650 0.003418 0.009857 4.11935 0.77435 4.55669 0.003114 0.010917 0.017694 13.82520 7.98537 4.54186 0.001615 0.005928 0.005806 9.66530 5.57373 4.55461 0.004248 0.006856 -0.005143 8.28303 3.17141 4.53780 -0.000794 0.009515 -0.001261 6.89996 5.58696 4.53727 -0.001636 0.006742 -0.008907 11.05800 3.17537 4.55058 0.004169 0.003676 0.007141 8.27678 7.98378 4.54866 0.003099 0.005549 -0.003708 1.35308 0.78475 4.55154 0.000839 0.008425 0.009250 5.50448 7.99338 4.53240 0.007065 0.001609 0.000698 9.66816 0.78167 4.55331 0.001179 0.007112 0.003580 6.90266 3.97108 6.78343 -0.019438 0.022296 -0.005445 5.50623 1.55668 6.85174 0.004770 0.014426 -0.008388 4.10299 3.99343 6.91945 -0.016440 -0.007901 -0.020310 8.28383 1.56582 6.86194 -0.007841 0.021651 -0.020594 5.51932 6.40990 6.81330 -0.002466 -0.000014 -0.010952 15.20915 8.78211 6.85319 0.001035 0.011603 -0.023587 13.80720 6.39734 6.83672 0.004359 0.011251 -0.000584 12.43589 8.77513 6.85297 0.002283 0.015918 -0.012823 2.73236 1.56227 6.86369 -0.009511 0.002019 0.006054 12.42019 3.97662 6.86161 -0.015191 0.014029 0.004161 11.05153 1.57308 6.85700 -0.002234 0.010687 -0.006114 9.67600 3.97385 6.85347 -0.007697 0.010728 -0.030816 9.66527 8.77189 6.85534 0.001582 0.009982 -0.008400 8.29349 6.38435 6.86023 -0.005909 0.010532 -0.054523 6.89728 8.77871 6.85032 -0.001203 0.009795 -0.023387 11.04824 6.37619 6.85732 -0.002917 0.012763 -0.010342 7.68469 3.51961 9.31939 0.003857 0.128286 -0.174189 7.59288 5.07901 9.15315 0.260867 0.242871 -0.132138 5.32832 4.38733 9.32451 -0.050958 -0.096245 0.009646 4.16559 5.42466 9.28351 -0.061779 -0.447129 -0.090342 7.06533 4.28166 9.36076 -0.122056 -0.562023 0.222568 4.34095 4.45144 9.24016 -0.085646 0.301758 -0.007944 8.72570 4.29188 11.67149 0.327777 0.106586 0.103792 6.57093 5.51513 11.96468 -0.180264 0.568115 0.130706 7.31288 4.28296 11.97702 -0.084580 -0.532586 0.179002 ----------------------------------------------------------------------------------- total drift: 0.000226 0.000411 -0.003219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4142486966 eV energy without entropy= -455.4153543394 energy(sigma->0) = -455.41461724 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.201 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.201 7.791 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.213 7.204 7.792 10 0.375 0.214 7.202 7.791 11 0.375 0.213 7.203 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.365 0.273 7.197 7.835 20 0.365 0.272 7.197 7.835 21 0.365 0.272 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.835 24 0.365 0.272 7.199 7.836 25 0.365 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.836 28 0.365 0.273 7.199 7.837 29 0.366 0.273 7.195 7.834 30 0.365 0.272 7.196 7.833 31 0.364 0.272 7.200 7.837 32 0.365 0.273 7.195 7.833 33 0.366 0.275 7.194 7.835 34 0.365 0.272 7.199 7.836 35 0.366 0.274 7.191 7.830 36 0.365 0.273 7.198 7.836 37 0.365 0.271 7.199 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.834 42 0.367 0.275 7.196 7.837 43 0.367 0.275 7.198 7.839 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.837 49 0.369 0.227 7.210 7.805 50 0.374 0.212 7.211 7.796 51 0.352 0.224 7.184 7.760 52 0.376 0.215 7.207 7.797 53 0.377 0.217 7.216 7.810 54 0.376 0.216 7.201 7.793 55 0.377 0.217 7.209 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.207 7.793 58 0.375 0.214 7.205 7.794 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.206 7.799 61 0.377 0.217 7.199 7.792 62 0.378 0.217 7.209 7.805 63 0.376 0.217 7.199 7.792 64 0.377 0.216 7.200 7.793 65 1.153 0.622 0.349 2.123 66 1.157 0.638 0.354 2.149 67 1.150 0.689 0.344 2.183 68 1.156 0.609 0.340 2.104 69 0.147 0.643 0.000 0.790 70 0.148 0.637 0.000 0.785 71 0.155 0.624 0.000 0.779 72 0.155 0.625 0.000 0.780 73 0.520 0.699 0.115 1.335 -------------------------------------------------- tot 29.42 21.40 462.33 513.14 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): 6613.376 User time (sec): 5323.635 System time (sec): 1289.741 Elapsed time (sec): 6628.251 Maximum memory used (kb): 219912. Average memory used (kb): N/A Minor page faults: 453533 Major page faults: 8 Voluntary context switches: 3446