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 2024.09.23 03:16:12 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 19 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 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 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 6 2.77 2 2.77 12 2.77 3 2.77 8 2.77 9 2.77 32 2.80 26 2.80 23 2.81 5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 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 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.913 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.913 0.665 1.000- 11 2.77 5 2.77 1 2.77 16 2.77 12 2.77 9 2.77 28 2.79 17 2.79 20 2.82 11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80 17 2.81 12 0.164 0.665 1.000- 4 2.77 9 2.77 10 2.77 3 2.77 14 2.77 16 2.78 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.80 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 2.78 27 2.79 20 2.80 22 2.81 17 0.747 0.748 0.079- 40 2.77 18 2.77 38 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78 36 2.78 10 2.79 1 2.80 11 2.81 18 0.747 0.498 0.079- 41 2.77 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 25 2.77 44 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.497 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.81 20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.81 10 2.82 21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 31 2.77 37 2.77 30 2.77 17 2.77 22 2.78 39 2.78 15 2.79 2 2.80 11 2.80 22 0.247 0.248 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.76 27 2.76 23 2.77 21 2.78 35 2.79 16 2.81 8 2.81 15 2.81 23 0.247 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 46 2.77 39 2.78 8 2.79 2 2.80 4 2.81 24 0.998 0.249 0.080- 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 0.497 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 18 2.77 19 2.77 27 2.77 26 2.78 41 2.78 7 2.79 14 2.80 3 2.80 26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.78 25 2.78 27 2.78 3 2.79 12 2.79 4 2.80 27 0.247 0.498 0.079- 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 34 2.78 26 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.997 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 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 32 2.77 48 2.77 18 2.77 25 2.77 44 2.77 30 2.77 31 2.78 24 2.78 6 2.80 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 28 2.78 32 2.78 17 2.78 13 2.80 11 2.80 9 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 2.79 15 2.79 14 2.80 13 2.80 32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.78 26 2.78 30 2.78 24 2.78 46 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.73 35 2.74 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78 42 2.79 31 2.79 50 2.81 51 2.86 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 27 2.78 36 2.78 43 2.78 28 2.78 47 2.78 55 2.80 51 2.85 35 0.082 0.332 0.159- 33 2.74 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 58 2.79 57 2.79 51 2.79 20 2.79 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 17 2.78 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 40 2.77 31 2.77 21 2.77 30 2.77 39 2.77 38 2.77 48 2.78 33 2.78 50 2.80 52 2.80 56 2.80 38 0.581 0.831 0.157- 19 2.77 17 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 37 2.77 35 2.77 23 2.78 33 2.78 21 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 17 2.77 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.81 56 2.81 41 0.581 0.580 0.157- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.78 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.582 0.330 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78 43 2.79 33 2.79 60 2.82 52 2.82 43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.76 49 2.77 41 2.77 34 2.78 47 2.78 33 2.78 42 2.79 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.330 0.832 0.157- 39 2.76 19 2.76 23 2.76 43 2.76 46 2.77 26 2.77 47 2.77 38 2.78 41 2.78 62 2.80 63 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.77 35 2.78 32 2.78 63 2.80 59 2.81 57 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.77 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.77 32 2.78 37 2.78 54 2.80 59 2.80 52 2.80 49 0.414 0.414 0.233- 65 2.62 66 2.69 33 2.73 42 2.76 43 2.77 52 2.78 60 2.79 50 2.79 62 2.79 53 2.80 51 2.81 50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81 51 2.82 51 0.160 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.78 35 2.79 49 2.81 53 2.81 50 2.82 34 2.85 33 2.86 52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 49 2.78 37 2.80 48 2.80 42 2.82 53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.77 62 2.78 43 2.79 49 2.80 55 2.80 51 2.81 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 2.82 55 0.911 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 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 2.80 40 2.81 57 0.164 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81 39 2.81 58 0.912 0.414 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80 36 2.81 59 0.914 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.79 41 2.80 44 2.80 42 2.82 61 0.414 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 2.81 45 2.81 62 0.415 0.665 0.236- 66 2.69 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80 45 2.80 43 2.82 63 0.164 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 46 2.80 45 2.80 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 38 2.81 41 2.81 65 0.520 0.367 0.317- 69 0.99 66 1.56 49 2.62 66 0.426 0.529 0.314- 69 0.99 65 1.56 67 2.44 49 2.69 62 2.69 67 0.251 0.458 0.320- 70 0.99 68 1.56 66 2.44 51 2.71 68 0.093 0.569 0.318- 70 0.98 67 1.56 51 2.75 69 0.422 0.443 0.321- 66 0.99 65 0.99 70 0.157 0.468 0.319- 68 0.98 67 0.99 71 0.568 0.445 0.404- 72 0.310 0.573 0.412- 73 0.440 0.444 0.414- 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) 0.663518100 0.664869550 0.999901040 0.413784570 0.914619160 0.999760100 0.413786600 0.664957920 0.999886700 0.163616790 0.914948420 0.999612840 0.913792360 0.414691950 0.000252250 0.913648270 0.164945880 0.999885460 0.663880670 0.414657020 0.999752040 0.163714950 0.165006740 0.000336620 0.913416650 0.914997400 0.999619910 0.913498070 0.664744040 0.999984710 0.663684830 0.914710490 0.999730110 0.163545420 0.664908870 0.999829240 0.663936090 0.164552420 0.999831290 0.413777990 0.414573200 0.999793950 0.413642250 0.164592330 0.000177450 0.163577950 0.414585650 0.000240350 0.747270810 0.747665870 0.078944280 0.747449680 0.497898570 0.079007380 0.497415920 0.747808710 0.079107570 0.997767400 0.497605550 0.079606280 0.497202940 0.997751390 0.078992510 0.247223420 0.248451050 0.079900900 0.247499370 0.998117090 0.078875020 0.998202930 0.248605800 0.079601290 0.497464950 0.497682950 0.078644980 0.247233140 0.748127450 0.078636120 0.247248370 0.497752550 0.078967460 0.997226650 0.747634470 0.078682230 0.747559950 0.247994690 0.078961070 0.747034850 0.998157870 0.078902460 0.496635760 0.248047580 0.078967500 0.997134710 0.998688940 0.078655600 0.329578530 0.331619650 0.157366270 0.080771680 0.581215980 0.157060660 0.081799330 0.332056090 0.158695380 0.830559400 0.580851770 0.156989570 0.580500540 0.081353880 0.156845320 0.580978390 0.830979400 0.156804070 0.330725420 0.080651270 0.157138030 0.830684430 0.831701630 0.156408750 0.581290340 0.580331650 0.156775850 0.581521000 0.330210550 0.156194210 0.330901770 0.582004620 0.155987390 0.831901570 0.330519620 0.156813710 0.330265500 0.831698380 0.156536940 0.080814910 0.081888650 0.156894590 0.079751060 0.832728970 0.155926070 0.830927270 0.081472420 0.156807230 0.414062220 0.414180570 0.233398460 0.414690480 0.162409390 0.236082130 0.160425380 0.415960670 0.238354050 0.664799980 0.163331750 0.236208070 0.163177000 0.667896640 0.234336450 0.913822090 0.915005540 0.235895800 0.911383680 0.666768500 0.235480040 0.663981370 0.914232380 0.236029250 0.164343290 0.162935710 0.236749370 0.912198980 0.414460820 0.236603190 0.914300240 0.163997730 0.236244530 0.665281350 0.413985790 0.235751470 0.414339660 0.913944590 0.236166430 0.414909700 0.665456770 0.235728970 0.164295790 0.914677730 0.235805110 0.663872140 0.664361250 0.236209940 0.519702000 0.367364210 0.316675990 0.425801280 0.528789370 0.313687590 0.250718950 0.458111050 0.320401290 0.092640170 0.568933170 0.318390250 0.422474930 0.443467130 0.320631720 0.157309530 0.467725510 0.318856300 0.568192990 0.445334310 0.403949000 0.309612170 0.573328280 0.412052590 0.440465210 0.444024420 0.413802590 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) 0.66351810 0.66486955 0.99990104 0.41378457 0.91461916 0.99976010 0.41378660 0.66495792 0.99988670 0.16361679 0.91494842 0.99961284 0.91379236 0.41469195 0.00025225 0.91364827 0.16494588 0.99988546 0.66388067 0.41465702 0.99975204 0.16371495 0.16500674 0.00033662 0.91341665 0.91499740 0.99961991 0.91349807 0.66474404 0.99998471 0.66368483 0.91471049 0.99973011 0.16354542 0.66490887 0.99982924 0.66393609 0.16455242 0.99983129 0.41377799 0.41457320 0.99979395 0.41364225 0.16459233 0.00017745 0.16357795 0.41458565 0.00024035 0.74727081 0.74766587 0.07894428 0.74744968 0.49789857 0.07900738 0.49741592 0.74780871 0.07910757 0.99776740 0.49760555 0.07960628 0.49720294 0.99775139 0.07899251 0.24722342 0.24845105 0.07990090 0.24749937 0.99811709 0.07887502 0.99820293 0.24860580 0.07960129 0.49746495 0.49768295 0.07864498 0.24723314 0.74812745 0.07863612 0.24724837 0.49775255 0.07896746 0.99722665 0.74763447 0.07868223 0.74755995 0.24799469 0.07896107 0.74703485 0.99815787 0.07890246 0.49663576 0.24804758 0.07896750 0.99713471 0.99868894 0.07865560 0.32957853 0.33161965 0.15736627 0.08077168 0.58121598 0.15706066 0.08179933 0.33205609 0.15869538 0.83055940 0.58085177 0.15698957 0.58050054 0.08135388 0.15684532 0.58097839 0.83097940 0.15680407 0.33072542 0.08065127 0.15713803 0.83068443 0.83170163 0.15640875 0.58129034 0.58033165 0.15677585 0.58152100 0.33021055 0.15619421 0.33090177 0.58200462 0.15598739 0.83190157 0.33051962 0.15681371 0.33026550 0.83169838 0.15653694 0.08081491 0.08188865 0.15689459 0.07975106 0.83272897 0.15592607 0.83092727 0.08147242 0.15680723 0.41406222 0.41418057 0.23339846 0.41469048 0.16240939 0.23608213 0.16042538 0.41596067 0.23835405 0.66479998 0.16333175 0.23620807 0.16317700 0.66789664 0.23433645 0.91382209 0.91500554 0.23589580 0.91138368 0.66676850 0.23548004 0.66398137 0.91423238 0.23602925 0.16434329 0.16293571 0.23674937 0.91219898 0.41446082 0.23660319 0.91430024 0.16399773 0.23624453 0.66528135 0.41398579 0.23575147 0.41433966 0.91394459 0.23616643 0.41490970 0.66545677 0.23572897 0.16429579 0.91467773 0.23580511 0.66387214 0.66436125 0.23620994 0.51970200 0.36736421 0.31667599 0.42580128 0.52878937 0.31368759 0.25071895 0.45811105 0.32040129 0.09264017 0.56893317 0.31839025 0.42247493 0.44346713 0.32063172 0.15730953 0.46772551 0.31885630 0.56819299 0.44533431 0.40394900 0.30961217 0.57332828 0.41205259 0.44046521 0.44402442 0.41380259 position of ions in cartesian coordinates (Angst): 11.04202949 6.38376945 29.04953570 9.65773331 8.78174952 29.04544106 8.27377129 6.38461794 29.04911909 6.88597347 8.78491092 29.04116280 12.42994815 3.98168002 0.00732847 11.04389586 1.58373394 29.04908307 9.65900869 3.98134464 29.04520689 2.72979778 1.58431829 0.00977962 15.19920079 8.78538121 29.04136820 13.81283657 6.38256436 29.05196652 12.42885869 8.78262643 29.04456977 5.49910053 6.38414698 29.04744974 8.27318086 1.57995612 29.04750930 6.88568073 3.98053984 29.04642448 5.49841941 1.58033931 0.00515535 4.11180701 3.98065938 0.00698275 12.42956462 7.17874136 2.29352165 11.04697527 4.78059144 2.29535485 9.66024035 7.18011285 2.29826562 13.82059836 4.77777800 2.31275434 11.04342374 9.57994669 2.29492285 4.11821714 2.38551190 2.32131376 8.27701256 9.58345797 2.29150948 12.44510945 2.38699774 2.31260937 8.27422437 4.77852116 2.28482626 6.88825590 7.18317324 2.28456886 5.50048409 4.77918943 2.29419508 15.20062587 7.17843988 2.28590846 9.66286823 2.38113014 2.29400944 13.81553835 9.58384952 2.29230668 6.88119011 2.38163797 2.29419624 16.59131436 9.58894861 2.28513480 5.49232093 3.18405827 4.57186951 4.11744906 5.58056662 4.56299080 2.74763719 3.18824877 4.61048336 12.42825128 5.57706965 4.56092547 6.88693237 0.78112227 4.55673466 11.04774161 7.97867929 4.55553625 4.11380580 0.77437614 4.56523859 13.82021106 7.98561381 4.54405125 9.66174697 5.57207569 4.55471639 8.27777054 3.17052875 4.53781834 6.89498805 5.58813878 4.53180972 11.05542811 3.17349629 4.55581631 8.27209859 7.98558260 4.54777548 1.34993241 0.78625689 4.55816607 5.50038316 7.99547785 4.53002823 9.66404551 0.78226044 4.55562805 6.88665543 3.97676998 6.78078792 5.49794002 1.55937973 6.85875501 4.08447714 3.99386168 6.92475976 8.27599200 1.56823581 6.86241387 5.51157845 6.41283417 6.80803879 15.20374099 8.78545936 6.85334167 13.80061703 6.40200229 6.84126284 12.42949602 8.77803584 6.85721872 2.72528348 1.56443322 6.87813994 12.41100125 3.97946082 6.87389306 11.04586817 1.57463024 6.86347312 9.67081696 3.97489980 6.84914854 9.66014809 8.77527261 6.86120412 8.28898834 6.38940767 6.84849486 6.89200092 8.78231188 6.85070691 11.04313696 6.37888899 6.86246820 7.79834894 3.52726098 9.20020093 7.65213333 5.07719060 9.11338071 5.31921140 4.39857011 9.30842988 4.18094468 5.46263277 9.25000432 7.14227488 4.25796597 9.31512442 4.33688781 4.49088370 9.26354419 8.76818700 4.27589377 11.73569226 6.61085554 5.50483258 11.97112109 7.34482062 4.26331681 12.02196281 -------------------------------------------------------------------------------------------------------- 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 4682 (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) : 0.4215860E+04 (-0.2538019E+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 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14405.858422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010413 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181198 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400701.05298224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17945859 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00184618 eigenvalues EBANDS = 2462.84914025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.86008173 eV energy without entropy = 4215.86192791 energy(sigma->0) = 4215.86069712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4322255E+04 (-0.3929291E+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 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14405.858422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010413 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181198 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400701.05298224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17945859 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00111851 eigenvalues EBANDS = -1859.40868487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.39477870 eV energy without entropy = -106.39589722 energy(sigma->0) = -106.39515154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.3210543E+03 (-0.3000691E+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 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14405.858422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010413 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181198 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400701.05298224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17945859 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00968754 eigenvalues EBANDS = -2180.47152764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.44905245 eV energy without entropy = -427.45873999 energy(sigma->0) = -427.45228163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.8457749E+01 (-0.8358833E+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 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14405.858422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010413 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181198 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400701.05298224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17945859 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01159963 eigenvalues EBANDS = -2188.93118916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.90680188 eV energy without entropy = -435.91840151 energy(sigma->0) = -435.91066842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2947646E+00 (-0.2939676E+00) number of electron 674.0000008 magnetization 69.8733351 augmentation part 188.3569944 magnetization 53.6294888 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14405.858422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99375E+01 rms(broyden)= 0.99371E+01 rms(prec ) = 0.10013E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181198 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400701.05298224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17945859 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01181630 eigenvalues EBANDS = -2189.22617048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.20156652 eV energy without entropy = -436.21338282 energy(sigma->0) = -436.20550529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9712 total energy-change (2. order) : 0.4742170E+02 (-0.1106940E+02) number of electron 674.0000009 magnetization 67.0579926 augmentation part 199.3716668 magnetization 50.5095458 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.790658 electrons x Angstroem Tr[quadrupol] -14393.094150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018289 eV added-field ion interaction 37.478544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71692E+01 rms(broyden)= 0.71685E+01 rms(prec ) = 0.76556E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9199 0.9199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.11248121 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -399844.83471652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63293618 PAW double counting = 52062.80628974 -50354.56739365 entropy T*S EENTRO = 0.01965390 eigenvalues EBANDS = -2950.34168927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.77986277 eV energy without entropy = -388.79951668 energy(sigma->0) = -388.78641407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11235 total energy-change (2. order) :-0.3852225E+03 (-0.4068113E+02) number of electron 674.0000008 magnetization 65.4716689 augmentation part 182.1264252 magnetization 48.1327833 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.209140 electrons x Angstroem Tr[quadrupol] -14405.477764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.127888 eV added-field ion interaction -238.746539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14531E+02 rms(broyden)= 0.14530E+02 rms(prec ) = 0.19455E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6172 1.0798 0.1545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1113.77779848 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400701.46540385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.85607153 PAW double counting = 56063.95655935 -54389.43047644 entropy T*S EENTRO = 0.00416926 eigenvalues EBANDS = -2160.09368494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -774.00239097 eV energy without entropy = -774.00656023 energy(sigma->0) = -774.00378073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10066 total energy-change (2. order) : 0.2769373E+03 (-0.1114297E+02) number of electron 674.0000008 magnetization 62.7089349 augmentation part 196.1941640 magnetization 50.2386498 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.480105 electrons x Angstroem Tr[quadrupol] -14408.809683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.179946 eV added-field ion interaction 95.362076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90749E+01 rms(broyden)= 0.90746E+01 rms(prec ) = 0.10298E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6339 1.4097 0.3309 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1448.83435535 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400417.43920963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.08408991 PAW double counting = 58011.33437111 -56361.24721273 entropy T*S EENTRO = -0.01365439 eigenvalues EBANDS = -2478.01040418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.06508893 eV energy without entropy = -497.05143454 energy(sigma->0) = -497.06053747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) : 0.8414567E+02 (-0.6697808E+01) number of electron 674.0000009 magnetization 60.3493392 augmentation part 200.8910851 magnetization 48.3578097 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.200423 electrons x Angstroem Tr[quadrupol] -14386.688502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001175 eV added-field ion interaction -8.902422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55094E+01 rms(broyden)= 0.55092E+01 rms(prec ) = 0.72116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7075 1.7010 0.6196 0.3874 0.1222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.74862835 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -399799.01856090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.36823308 PAW double counting = 60695.05526751 -59073.85084651 entropy T*S EENTRO = -0.00340157 eigenvalues EBANDS = -2883.61131594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.91942034 eV energy without entropy = -412.91601877 energy(sigma->0) = -412.91828648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) : 0.1525065E+02 (-0.4117178E+01) number of electron 674.0000009 magnetization 58.6343224 augmentation part 199.9599854 magnetization 43.9232101 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.345612 electrons x Angstroem Tr[quadrupol] -14411.171170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.160959 eV added-field ion interaction -90.190709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43740E+01 rms(broyden)= 0.43734E+01 rms(prec ) = 0.62822E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6932 1.8490 0.6429 0.4682 0.3799 0.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1263.30055770 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400427.11876848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.90692065 PAW double counting = 61179.06060251 -59550.84933616 entropy T*S EENTRO = -0.02664012 eigenvalues EBANDS = -2166.33468047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.66876874 eV energy without entropy = -397.64212862 energy(sigma->0) = -397.65988870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) : 0.4373964E+01 (-0.2509415E+01) number of electron 674.0000009 magnetization 56.9081039 augmentation part 199.2871483 magnetization 41.0385310 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.600957 electrons x Angstroem Tr[quadrupol] -14424.392608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010565 eV added-field ion interaction -24.900304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47238E+01 rms(broyden)= 0.47235E+01 rms(prec ) = 0.60084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6767 2.1463 0.7334 0.4267 0.4267 0.1284 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.74135623 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400662.13818342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58002489 PAW double counting = 61643.24785582 -60016.48891161 entropy T*S EENTRO = -0.00900800 eigenvalues EBANDS = -1993.62051461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.29480507 eV energy without entropy = -393.28579707 energy(sigma->0) = -393.29180241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9967 total energy-change (2. order) : 0.1658929E+02 (-0.7844645E+00) number of electron 674.0000009 magnetization 55.9286864 augmentation part 200.3817755 magnetization 39.8318295 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.065573 electrons x Angstroem Tr[quadrupol] -14416.452537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction 2.912607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30135E+01 rms(broyden)= 0.30126E+01 rms(prec ) = 0.38380E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6377 2.0758 0.6216 0.6216 0.3799 0.3799 0.1273 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.56470658 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400471.36985278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99516550 PAW double counting = 62376.86754971 -60759.28021730 entropy T*S EENTRO = 0.01100205 eigenvalues EBANDS = -2185.88644405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.70551465 eV energy without entropy = -376.71651670 energy(sigma->0) = -376.70918200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) : 0.5599499E+00 (-0.3344645E+00) number of electron 674.0000009 magnetization 55.3189598 augmentation part 200.8086772 magnetization 39.3342035 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.261592 electrons x Angstroem Tr[quadrupol] -14411.523684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002002 eV added-field ion interaction 8.497444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25077E+01 rms(broyden)= 0.25077E+01 rms(prec ) = 0.32555E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5963 2.0909 0.5763 0.4672 0.4672 0.4126 0.4126 0.1276 0.2164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.14766735 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400358.35218558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.44916101 PAW double counting = 62190.00513982 -60571.34918557 entropy T*S EENTRO = 0.00046389 eigenvalues EBANDS = -2303.43920125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.14556471 eV energy without entropy = -376.14602860 energy(sigma->0) = -376.14571934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10113 total energy-change (2. order) : 0.1649505E+01 (-0.1335574E+00) number of electron 674.0000009 magnetization 53.9662129 augmentation part 200.9058458 magnetization 38.1800685 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.279187 electrons x Angstroem Tr[quadrupol] -14408.567523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002280 eV added-field ion interaction 7.403018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16957E+01 rms(broyden)= 0.16957E+01 rms(prec ) = 0.20833E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6138 2.1322 0.6963 0.6963 0.6155 0.4147 0.4147 0.1274 0.2340 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.05296289 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400301.31807007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.94117052 PAW double counting = 62197.98091995 -60579.45903722 entropy T*S EENTRO = -0.01199285 eigenvalues EBANDS = -2356.07458875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.49605991 eV energy without entropy = -374.48406706 energy(sigma->0) = -374.49206229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) :-0.2238458E+01 (-0.1282563E+00) number of electron 674.0000009 magnetization 52.2354670 augmentation part 201.0209807 magnetization 36.4952474 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.350209 electrons x Angstroem Tr[quadrupol] -14403.362754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003588 eV added-field ion interaction 8.241361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11856E+01 rms(broyden)= 0.11855E+01 rms(prec ) = 0.12638E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6207 2.1126 0.8587 0.8587 0.5454 0.5454 0.3631 0.3631 0.1275 0.2360 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.88999846 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400197.64523751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.07224693 PAW double counting = 62277.37786180 -60659.70611672 entropy T*S EENTRO = -0.00722140 eigenvalues EBANDS = -2459.10862499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.73451782 eV energy without entropy = -376.72729642 energy(sigma->0) = -376.73211069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.5024261E+01 (-0.1051255E+00) number of electron 674.0000009 magnetization 49.4761066 augmentation part 201.0325982 magnetization 34.0005320 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.449798 electrons x Angstroem Tr[quadrupol] -14401.426436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005919 eV added-field ion interaction 25.347295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13195E+01 rms(broyden)= 0.13195E+01 rms(prec ) = 0.15809E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6456 1.9735 1.0850 1.0850 0.6605 0.6605 0.3642 0.3642 0.3527 0.1275 0.2442 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.99360178 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.74966938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.11654370 PAW double counting = 62232.44673832 -60613.62749274 entropy T*S EENTRO = -0.01160441 eigenvalues EBANDS = -2521.31947179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.75877890 eV energy without entropy = -381.74717449 energy(sigma->0) = -381.75491076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11233 total energy-change (2. order) :-0.5197680E+01 (-0.1831120E+00) number of electron 674.0000009 magnetization 47.0028859 augmentation part 200.6675148 magnetization 32.1126007 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.557083 electrons x Angstroem Tr[quadrupol] -14401.772855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009079 eV added-field ion interaction 36.379409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10204E+01 rms(broyden)= 0.10204E+01 rms(prec ) = 0.11479E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6671 1.7762 1.7762 0.9802 0.6904 0.6904 0.5733 0.3656 0.3656 0.1275 0.2511 0.2260 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.02255537 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400173.02800015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.09353362 PAW double counting = 62100.72659157 -60478.82073691 entropy T*S EENTRO = -0.00397044 eigenvalues EBANDS = -2520.33900720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.95645851 eV energy without entropy = -386.95248807 energy(sigma->0) = -386.95513503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.3817194E+01 (-0.1036614E+00) number of electron 674.0000009 magnetization 44.7942077 augmentation part 200.4887848 magnetization 30.3194422 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.667428 electrons x Angstroem Tr[quadrupol] -14401.965502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013032 eV added-field ion interaction 47.568080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69717E+00 rms(broyden)= 0.69715E+00 rms(prec ) = 0.74246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6705 1.9555 1.9555 0.8547 0.6720 0.6720 0.7118 0.3766 0.3766 0.3567 0.1275 0.2381 0.2381 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.20727329 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400177.47504733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.48511000 PAW double counting = 62074.94621799 -60451.93787264 entropy T*S EENTRO = -0.00919514 eigenvalues EBANDS = -2529.38271409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.77365230 eV energy without entropy = -390.76445716 energy(sigma->0) = -390.77058725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10505 total energy-change (2. order) :-0.3250651E+01 (-0.5294004E-01) number of electron 674.0000009 magnetization 41.7482945 augmentation part 200.4775728 magnetization 27.9229990 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.735293 electrons x Angstroem Tr[quadrupol] -14401.134541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015817 eV added-field ion interaction 50.211017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65537E+00 rms(broyden)= 0.65536E+00 rms(prec ) = 0.73098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7043 2.1120 2.1120 0.8646 0.8646 0.7040 0.7040 0.6422 0.3819 0.3819 0.1275 0.3149 0.2430 0.2248 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.84742555 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400161.60553035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.14611454 PAW double counting = 62105.38847011 -60482.64790179 entropy T*S EENTRO = -0.01325825 eigenvalues EBANDS = -2548.53219918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.02430375 eV energy without entropy = -394.01104550 energy(sigma->0) = -394.01988434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11440 total energy-change (2. order) :-0.3558824E+01 (-0.9496951E-01) number of electron 674.0000009 magnetization 38.2822487 augmentation part 200.4903830 magnetization 25.5062429 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.748949 electrons x Angstroem Tr[quadrupol] -14400.567715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016410 eV added-field ion interaction 51.143540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73797E+00 rms(broyden)= 0.73796E+00 rms(prec ) = 0.87275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7259 2.2724 2.2724 1.0576 1.0576 0.6990 0.6990 0.6210 0.3742 0.3742 0.3944 0.1275 0.2943 0.2380 0.2250 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.77935514 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400148.14800275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.72169519 PAW double counting = 62109.80523917 -60487.36142104 entropy T*S EENTRO = -0.01661234 eigenvalues EBANDS = -2563.75595670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.58312769 eV energy without entropy = -397.56651535 energy(sigma->0) = -397.57759025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11944 total energy-change (2. order) :-0.3052807E+01 (-0.1155355E+00) number of electron 674.0000009 magnetization 35.3907348 augmentation part 200.4337532 magnetization 23.9649085 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.743267 electrons x Angstroem Tr[quadrupol] -14400.621935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016162 eV added-field ion interaction 46.320242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72906E+00 rms(broyden)= 0.72905E+00 rms(prec ) = 0.86030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7440 2.4463 2.4463 1.2068 1.2068 0.6760 0.6760 0.5906 0.5906 0.3740 0.3740 0.1275 0.3222 0.1821 0.2355 0.2355 0.2143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.95630556 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400152.63152770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.65193811 PAW double counting = 62080.55573582 -60458.07720558 entropy T*S EENTRO = -0.01739317 eigenvalues EBANDS = -2555.46636304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.63593437 eV energy without entropy = -400.61854120 energy(sigma->0) = -400.63013665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11585 total energy-change (2. order) :-0.2437162E+01 (-0.7468576E-01) number of electron 674.0000009 magnetization 29.5538946 augmentation part 200.3395503 magnetization 19.2072116 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.680160 electrons x Angstroem Tr[quadrupol] -14401.304180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013534 eV added-field ion interaction 40.358121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63564E+00 rms(broyden)= 0.63563E+00 rms(prec ) = 0.74960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8271 3.7084 2.4247 1.3855 1.3855 0.6779 0.6779 0.6856 0.6856 0.3765 0.3765 0.4072 0.1275 0.2944 0.2423 0.2252 0.1821 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.99681271 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400169.08189637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.81457476 PAW double counting = 62020.32994835 -60397.49266162 entropy T*S EENTRO = -0.01731317 eigenvalues EBANDS = -2534.01513706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.07309678 eV energy without entropy = -403.05578361 energy(sigma->0) = -403.06732572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12984 total energy-change (2. order) :-0.4272997E+01 (-0.2133632E+00) number of electron 674.0000009 magnetization 26.3321562 augmentation part 200.1044383 magnetization 18.3721298 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.459770 electrons x Angstroem Tr[quadrupol] -14403.152252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006184 eV added-field ion interaction 21.793879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64473E+00 rms(broyden)= 0.64471E+00 rms(prec ) = 0.76709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8492 4.3985 2.5108 1.4310 1.4310 0.6832 0.6832 0.6781 0.6781 0.5020 0.3766 0.3766 0.1275 0.2964 0.2757 0.2308 0.2308 0.1820 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.43991972 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400213.61261390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.62714439 PAW double counting = 61883.11815515 -60259.47685289 entropy T*S EENTRO = -0.02237759 eigenvalues EBANDS = -2472.81204402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.34609351 eV energy without entropy = -407.32371592 energy(sigma->0) = -407.33863431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11788 total energy-change (2. order) :-0.2041088E+01 (-0.6144498E-01) number of electron 674.0000009 magnetization 25.4010212 augmentation part 199.9909640 magnetization 18.9693343 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.274620 electrons x Angstroem Tr[quadrupol] -14404.661029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002206 eV added-field ion interaction 11.378734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65213E+00 rms(broyden)= 0.65212E+00 rms(prec ) = 0.78814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8052 4.3859 2.5010 1.4284 1.4284 0.6829 0.6829 0.6805 0.6805 0.5006 0.3766 0.3766 0.1275 0.2986 0.2756 0.2311 0.2311 0.1821 0.1930 0.0348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.02875353 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400243.84797090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.01432195 PAW double counting = 61797.33044530 -60173.26867587 entropy T*S EENTRO = -0.02163805 eigenvalues EBANDS = -2433.01499316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.38718157 eV energy without entropy = -409.36554352 energy(sigma->0) = -409.37996889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10525 total energy-change (2. order) :-0.3510930E+00 (-0.6934473E-02) number of electron 674.0000009 magnetization 24.4287764 augmentation part 199.9706763 magnetization 18.4155585 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.243669 electrons x Angstroem Tr[quadrupol] -14405.799280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001737 eV added-field ion interaction 19.547531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61264E+00 rms(broyden)= 0.61264E+00 rms(prec ) = 0.73243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7748 4.3914 2.5033 1.4295 1.4295 0.6828 0.6828 0.6798 0.6798 0.4962 0.3765 0.3765 0.1275 0.2987 0.2732 0.2311 0.2311 0.1821 0.1929 0.1161 0.1161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.19801969 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400254.23107215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71377638 PAW double counting = 61772.31134591 -60148.16268989 entropy T*S EENTRO = -0.02224327 eigenvalues EBANDS = -2430.93798688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73827458 eV energy without entropy = -409.71603131 energy(sigma->0) = -409.73086015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10855 total energy-change (2. order) :-0.5095130E+00 (-0.5637734E-02) number of electron 674.0000009 magnetization 22.9541313 augmentation part 199.9546405 magnetization 17.4240385 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.214445 electrons x Angstroem Tr[quadrupol] -14406.605868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction 21.681866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60490E+00 rms(broyden)= 0.60490E+00 rms(prec ) = 0.71346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7501 4.3872 2.5021 1.4287 1.4287 0.6830 0.6830 0.6795 0.6795 0.4982 0.3766 0.3766 0.1949 0.1275 0.2985 0.2728 0.2310 0.2310 0.1821 0.1928 0.1492 0.1492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.33274652 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400263.88854765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.25057309 PAW double counting = 61752.60904274 -60128.44643101 entropy T*S EENTRO = -0.02114592 eigenvalues EBANDS = -2423.47660096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24778756 eV energy without entropy = -410.22664165 energy(sigma->0) = -410.24073892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11359 total energy-change (2. order) :-0.6726976E+00 (-0.7202530E-02) number of electron 674.0000009 magnetization 23.4470366 augmentation part 199.9406973 magnetization 18.6286210 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.088117 electrons x Angstroem Tr[quadrupol] -14406.861903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction 6.017273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65679E+00 rms(broyden)= 0.65679E+00 rms(prec ) = 0.79560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7782 4.3550 2.4865 1.4203 1.4203 0.9774 0.6848 0.6848 0.6748 0.6748 0.4670 0.4178 0.4178 0.3760 0.3760 0.1275 0.3002 0.2633 0.2350 0.2280 0.1821 0.1927 0.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.66927080 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400275.93055113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70376369 PAW double counting = 61726.85570396 -60102.70565240 entropy T*S EENTRO = -0.01595859 eigenvalues EBANDS = -2395.88963712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.92048516 eV energy without entropy = -410.90452658 energy(sigma->0) = -410.91516563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) : 0.3975352E+00 (-0.6783371E-03) number of electron 674.0000009 magnetization 25.0112813 augmentation part 199.9488789 magnetization 19.9470197 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.095837 electrons x Angstroem Tr[quadrupol] -14406.556178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000269 eV added-field ion interaction 4.828774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67392E+00 rms(broyden)= 0.67392E+00 rms(prec ) = 0.82413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8377 4.4139 2.5104 2.1510 1.4239 1.4239 0.7319 0.7319 0.6570 0.6570 0.6669 0.6669 0.4918 0.3761 0.3761 0.1275 0.3032 0.3032 0.2412 0.2412 0.2241 0.1821 0.1921 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.48073110 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400271.55434154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11069959 PAW double counting = 61733.98570533 -60109.85348670 entropy T*S EENTRO = -0.01632345 eigenvalues EBANDS = -2399.06850989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.52294994 eV energy without entropy = -410.50662649 energy(sigma->0) = -410.51750879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11505 total energy-change (2. order) : 0.5312692E+00 (-0.3395998E-02) number of electron 674.0000009 magnetization 28.6893202 augmentation part 199.9676121 magnetization 22.8045059 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.195192 electrons x Angstroem Tr[quadrupol] -14406.093373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001115 eV added-field ion interaction 16.823364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63843E+00 rms(broyden)= 0.63843E+00 rms(prec ) = 0.76729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0047 5.5430 4.7435 2.5863 1.4434 1.4434 0.9877 0.9877 0.6824 0.6824 0.6889 0.6889 0.5568 0.3762 0.3762 0.1275 0.3200 0.3155 0.3048 0.2437 0.2437 0.2253 0.1821 0.1923 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.47447491 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400261.48669766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.61385475 PAW double counting = 61738.18543798 -60114.02478873 entropy T*S EENTRO = -0.02075750 eigenvalues EBANDS = -2421.12578009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.99168071 eV energy without entropy = -409.97092321 energy(sigma->0) = -409.98476154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14261 total energy-change (2. order) : 0.6320467E+00 (-0.1323167E-01) number of electron 674.0000009 magnetization 33.7596036 augmentation part 199.9815976 magnetization 25.8612977 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.351868 electrons x Angstroem Tr[quadrupol] -14405.291669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003622 eV added-field ion interaction 36.626169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59025E+00 rms(broyden)= 0.59024E+00 rms(prec ) = 0.69139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 9.1916 5.0816 2.5661 1.4458 1.4458 1.0563 1.0563 0.6836 0.6836 0.7136 0.7136 0.5531 0.3763 0.3763 0.3512 0.3512 0.1275 0.3003 0.2520 0.2369 0.2290 0.2225 0.1821 0.1922 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.27477237 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400242.61271243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38899864 PAW double counting = 61746.02960369 -60121.74166863 entropy T*S EENTRO = -0.01833252 eigenvalues EBANDS = -2460.07287075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.35963400 eV energy without entropy = -409.34130147 energy(sigma->0) = -409.35352316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15067 total energy-change (2. order) : 0.5554389E+00 (-0.1880768E-01) number of electron 674.0000009 magnetization 27.4991733 augmentation part 199.9730972 magnetization 17.7521294 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.424735 electrons x Angstroem Tr[quadrupol] -14402.817865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005278 eV added-field ion interaction 29.003902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69103E+00 rms(broyden)= 0.69102E+00 rms(prec ) = 0.80656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0257 5.9826 5.8624 2.5023 1.4508 1.4508 1.0573 1.0573 0.5858 0.6841 0.6841 0.7033 0.7033 0.5973 0.3762 0.3762 0.3687 0.1275 0.3246 0.3062 0.2442 0.2442 0.2253 0.1821 0.2092 0.1923 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.65085004 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400218.27518020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.43451742 PAW double counting = 61777.98372097 -60153.65252904 entropy T*S EENTRO = -0.01004149 eigenvalues EBANDS = -2477.32810846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.80419512 eV energy without entropy = -408.79415363 energy(sigma->0) = -408.80084796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15106 total energy-change (2. order) :-0.1710660E+01 (-0.2625660E-01) number of electron 674.0000009 magnetization 16.1984675 augmentation part 199.9551113 magnetization 8.8116167 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.212170 electrons x Angstroem Tr[quadrupol] -14405.046790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001317 eV added-field ion interaction 10.690246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71508E+00 rms(broyden)= 0.71507E+00 rms(prec ) = 0.83912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0618 7.9253 3.0776 3.0776 2.4104 1.4937 1.4937 1.0673 1.0673 0.6845 0.6845 0.6933 0.6933 0.6007 0.3761 0.3761 0.4515 0.3566 0.1275 0.2987 0.2763 0.2429 0.2429 0.2250 0.1923 0.1702 0.1821 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.34115436 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400254.22331423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.50544653 PAW double counting = 61706.20973751 -60081.82544854 entropy T*S EENTRO = -0.01958055 eigenvalues EBANDS = -2422.89542589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51485519 eV energy without entropy = -410.49527463 energy(sigma->0) = -410.50832834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16773 total energy-change (2. order) :-0.2035173E+01 (-0.8690351E-01) number of electron 674.0000009 magnetization 3.0426394 augmentation part 199.8777890 magnetization 0.3567324 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.212280 electrons x Angstroem Tr[quadrupol] -14410.432625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001318 eV added-field ion interaction -6.262251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67966E+00 rms(broyden)= 0.67963E+00 rms(prec ) = 0.75177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 10.1067 3.7563 3.7563 2.4054 1.5061 1.5061 1.0530 1.0530 0.6846 0.6846 0.6802 0.6802 0.5498 0.5498 0.3762 0.3762 0.3758 0.1275 0.2970 0.2970 0.2584 0.2435 0.2435 0.2251 0.1925 0.1703 0.1822 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.38865654 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400333.87775625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.44955003 PAW double counting = 61579.19592618 -59954.71364204 entropy T*S EENTRO = -0.00069320 eigenvalues EBANDS = -2326.38464499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.55002809 eV energy without entropy = -412.54933489 energy(sigma->0) = -412.54979702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16611 total energy-change (2. order) :-0.1960874E+01 (-0.6765716E-01) number of electron 674.0000009 magnetization 3.0556322 augmentation part 199.6063204 magnetization 2.2293944 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.560866 electrons x Angstroem Tr[quadrupol] -14416.358412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009203 eV added-field ion interaction -14.872110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61640E+00 rms(broyden)= 0.61579E+00 rms(prec ) = 0.66011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1524 11.2620 3.5663 3.5663 2.3612 1.5269 1.5269 0.9604 0.9604 0.6842 0.6842 0.6736 0.6396 0.6396 0.3760 0.3760 0.4052 0.4052 0.3421 0.3421 0.1275 0.2848 0.2705 0.2431 0.2431 0.2250 0.1923 0.1702 0.1821 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.77091262 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400414.35195663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60949449 PAW double counting = 61466.66276012 -59842.00505636 entropy T*S EENTRO = 0.00650340 eigenvalues EBANDS = -2237.59613542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51090215 eV energy without entropy = -414.51740556 energy(sigma->0) = -414.51306995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12417 total energy-change (2. order) :-0.3902802E+00 (-0.5065002E-02) number of electron 674.0000009 magnetization 1.4754356 augmentation part 199.8804147 magnetization 1.1734962 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.520597 electrons x Angstroem Tr[quadrupol] -14415.860239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007929 eV added-field ion interaction -12.251066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45375E+00 rms(broyden)= 0.45336E+00 rms(prec ) = 0.46379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 12.7489 3.4064 3.4064 2.2408 1.5454 1.5454 0.8783 0.8783 0.6840 0.6840 0.7197 0.7197 0.6000 0.5200 0.5200 0.3762 0.3762 0.3994 0.3539 0.1275 0.2906 0.2771 0.2437 0.2437 0.2248 0.2357 0.1925 0.1702 0.1821 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.39323109 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400397.47793846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19647605 PAW double counting = 61477.88853227 -59853.34146011 entropy T*S EENTRO = 0.00504111 eigenvalues EBANDS = -2256.95763994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90118237 eV energy without entropy = -414.90622347 energy(sigma->0) = -414.90286274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11996 total energy-change (2. order) :-0.1886586E+00 (-0.4157449E-02) number of electron 674.0000009 magnetization 5.1613267 augmentation part 199.4361161 magnetization 4.7517334 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.617914 electrons x Angstroem Tr[quadrupol] -14416.498743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011170 eV added-field ion interaction -36.664688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64378E+00 rms(broyden)= 0.64281E+00 rms(prec ) = 0.72662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 11.9611 3.4940 3.4940 2.2909 1.5138 1.5138 0.9356 0.9356 0.7150 0.7150 0.6844 0.6844 0.6659 0.6659 0.6559 0.4524 0.3762 0.3762 0.3729 0.1275 0.3018 0.3018 0.2534 0.2434 0.2434 0.2251 0.1925 0.1821 0.1807 0.1705 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.97636677 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400422.03737223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03892764 PAW double counting = 61531.72963660 -59907.74788964 entropy T*S EENTRO = 0.01020706 eigenvalues EBANDS = -2207.45229276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08984094 eV energy without entropy = -415.10004800 energy(sigma->0) = -415.09324329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13759 total energy-change (2. order) :-0.1325586E+00 (-0.9972690E-02) number of electron 674.0000009 magnetization 1.7923620 augmentation part 199.9612143 magnetization 1.1290740 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.411737 electrons x Angstroem Tr[quadrupol] -14413.894575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004960 eV added-field ion interaction -33.030144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34229E+00 rms(broyden)= 0.34058E+00 rms(prec ) = 0.35804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2483 15.6704 3.4380 3.4380 1.9807 1.6592 1.6592 1.1064 1.1064 0.9958 0.9958 0.6845 0.6845 0.6319 0.6319 0.5761 0.5761 0.3761 0.3761 0.4363 0.3570 0.1275 0.3013 0.3013 0.2442 0.2442 0.2450 0.2251 0.1924 0.1702 0.1821 0.1816 0.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.61712145 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400372.85113556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79729068 PAW double counting = 61544.67844670 -59920.83821112 entropy T*S EENTRO = 0.00705192 eigenvalues EBANDS = -2260.02553925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22239955 eV energy without entropy = -415.22945146 energy(sigma->0) = -415.22475019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13846 total energy-change (2. order) :-0.7979961E+00 (-0.9136530E-02) number of electron 674.0000009 magnetization 2.1388017 augmentation part 200.0055491 magnetization 2.1478763 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.540772 electrons x Angstroem Tr[quadrupol] -14415.921714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008555 eV added-field ion interaction -27.246969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32308E+00 rms(broyden)= 0.32301E+00 rms(prec ) = 0.35603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2647 16.8748 3.4417 3.4417 1.8361 1.8361 1.7525 1.1263 1.1263 1.0670 1.0670 0.6843 0.6843 0.6364 0.6364 0.5237 0.5237 0.5250 0.3761 0.3761 0.3497 0.1275 0.3154 0.2885 0.2885 0.2251 0.2439 0.2439 0.2384 0.1924 0.1702 0.1821 0.1815 0.1524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.39670159 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400378.09728385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88139594 PAW double counting = 61611.50429698 -59988.63272586 entropy T*S EENTRO = 0.00352978 eigenvalues EBANDS = -2259.46888589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02039569 eV energy without entropy = -416.02392547 energy(sigma->0) = -416.02157228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12067 total energy-change (2. order) :-0.3916853E+00 (-0.3286581E-02) number of electron 674.0000009 magnetization 2.3242282 augmentation part 200.0263764 magnetization 2.2617165 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.534115 electrons x Angstroem Tr[quadrupol] -14416.058403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008346 eV added-field ion interaction -18.943547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24630E+00 rms(broyden)= 0.24629E+00 rms(prec ) = 0.28661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 18.0427 3.4363 3.4363 1.9956 1.9956 1.6208 1.1506 1.1506 1.1039 1.1039 0.6846 0.6846 0.6502 0.6502 0.6249 0.5353 0.5353 0.3761 0.3761 0.3924 0.3786 0.1275 0.3053 0.3053 0.2545 0.2429 0.2429 0.2250 0.1924 0.1821 0.1821 0.1702 0.1636 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.70033282 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400366.69601697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40555872 PAW double counting = 61646.85878797 -60024.34150763 entropy T*S EENTRO = 0.00455426 eigenvalues EBANDS = -2278.73636576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41208096 eV energy without entropy = -416.41663522 energy(sigma->0) = -416.41359904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.2189191E+00 (-0.2048880E-02) number of electron 674.0000009 magnetization 1.7604102 augmentation part 200.0394389 magnetization 1.6914317 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.505016 electrons x Angstroem Tr[quadrupol] -14415.388976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007461 eV added-field ion interaction -31.472484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24258E+00 rms(broyden)= 0.24258E+00 rms(prec ) = 0.31334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 19.3308 3.3893 3.3893 2.1878 2.1878 1.4784 1.3575 1.3575 1.0374 1.0374 0.6852 0.6852 0.7247 0.7247 0.6041 0.6041 0.5831 0.5395 0.3761 0.3761 0.3718 0.3551 0.1275 0.2976 0.2976 0.2444 0.2444 0.2425 0.2251 0.1924 0.1820 0.1819 0.1702 0.1608 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.17228000 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400358.42662628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10142390 PAW double counting = 61679.12882124 -60056.90916578 entropy T*S EENTRO = 0.00356120 eigenvalues EBANDS = -2274.09386993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63100001 eV energy without entropy = -416.63456121 energy(sigma->0) = -416.63218708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) :-0.4453961E-01 (-0.2369463E-02) number of electron 674.0000009 magnetization 0.5632705 augmentation part 200.0796727 magnetization 0.5990756 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.496059 electrons x Angstroem Tr[quadrupol] -14414.791208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007199 eV added-field ion interaction -36.834549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24758E+00 rms(broyden)= 0.24757E+00 rms(prec ) = 0.32581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 20.7294 3.2713 3.2713 2.4000 2.4000 1.4091 1.4091 1.3444 1.0568 1.0568 0.8555 0.8555 0.6848 0.6848 0.6193 0.6193 0.5564 0.5564 0.3761 0.3761 0.4047 0.3651 0.1275 0.3003 0.2942 0.2942 0.2432 0.2432 0.2455 0.2250 0.1924 0.1821 0.1817 0.1702 0.1602 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.81047788 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400339.64858226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89266352 PAW double counting = 61691.53772505 -60069.52517662 entropy T*S EENTRO = 0.00206520 eigenvalues EBANDS = -2287.13728803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67553963 eV energy without entropy = -416.67760483 energy(sigma->0) = -416.67622803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) : 0.4827106E-01 (-0.1781869E-02) number of electron 674.0000009 magnetization 0.6985002 augmentation part 200.1055410 magnetization 0.9318871 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.519708 electrons x Angstroem Tr[quadrupol] -14414.518719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007902 eV added-field ion interaction -40.141145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20174E+00 rms(broyden)= 0.20174E+00 rms(prec ) = 0.26036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 21.4049 3.2233 3.2233 2.5679 2.5679 1.3381 1.3381 1.1517 1.1517 1.0607 1.0607 1.0665 0.6844 0.6844 0.6366 0.6366 0.5597 0.5597 0.5176 0.3761 0.3761 0.3690 0.3555 0.1275 0.2998 0.2998 0.2578 0.2251 0.2427 0.2427 0.2404 0.1924 0.1821 0.1817 0.1702 0.1601 0.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.50317830 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400325.51734931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77616267 PAW double counting = 61690.29148966 -60068.36636256 entropy T*S EENTRO = 0.00361177 eigenvalues EBANDS = -2297.71057473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62726857 eV energy without entropy = -416.63088034 energy(sigma->0) = -416.62847249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10834 total energy-change (2. order) :-0.1392743E+00 (-0.9874200E-03) number of electron 674.0000009 magnetization 0.7498755 augmentation part 200.1260864 magnetization 0.9053026 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.496377 electrons x Angstroem Tr[quadrupol] -14413.644183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007208 eV added-field ion interaction -38.339096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12501E+00 rms(broyden)= 0.12501E+00 rms(prec ) = 0.14413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 21.4717 3.2018 3.2018 2.5653 2.5653 1.4008 1.4008 1.0544 1.0544 1.1198 1.1198 1.1235 0.6844 0.6844 0.6352 0.6352 0.5687 0.5687 0.4708 0.3761 0.3761 0.3596 0.3596 0.3422 0.1275 0.3018 0.2805 0.2473 0.2473 0.2408 0.2408 0.2250 0.1924 0.1821 0.1817 0.1702 0.1601 0.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.30592090 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400302.20058980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50932097 PAW double counting = 61698.07210098 -60076.20246316 entropy T*S EENTRO = 0.00230123 eigenvalues EBANDS = -2322.64570957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76654282 eV energy without entropy = -416.76884405 energy(sigma->0) = -416.76730990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) :-0.2240815E+00 (-0.2618656E-03) number of electron 674.0000009 magnetization 0.7155722 augmentation part 200.1325046 magnetization 0.8419934 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.481512 electrons x Angstroem Tr[quadrupol] -14413.407111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006783 eV added-field ion interaction -35.754342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10622E+00 rms(broyden)= 0.10622E+00 rms(prec ) = 0.11903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 21.5257 3.1815 3.1815 2.5501 2.5501 1.4190 1.4190 1.2109 1.0977 1.0977 1.0430 1.0430 0.6844 0.6844 0.6373 0.6373 0.5593 0.5593 0.4217 0.4217 0.3762 0.3762 0.4010 0.3640 0.1275 0.3014 0.2931 0.2931 0.2550 0.2421 0.2421 0.2251 0.2290 0.1924 0.1821 0.1817 0.1702 0.1601 0.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.89110054 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400294.22146622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25437768 PAW double counting = 61699.36637144 -60077.50033235 entropy T*S EENTRO = 0.00230833 eigenvalues EBANDS = -2333.17555935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99062430 eV energy without entropy = -416.99293263 energy(sigma->0) = -416.99139375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10370 total energy-change (2. order) :-0.8179330E-01 (-0.9408087E-04) number of electron 674.0000009 magnetization 0.5132914 augmentation part 200.1360094 magnetization 0.6376901 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.470202 electrons x Angstroem Tr[quadrupol] -14413.257182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006468 eV added-field ion interaction -34.914554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10173E+00 rms(broyden)= 0.10173E+00 rms(prec ) = 0.11497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 21.7825 3.1283 3.1283 2.5640 2.5640 1.4568 1.4568 1.4215 1.1967 1.1967 1.0306 1.0306 0.6849 0.6849 0.7698 0.7698 0.6222 0.6222 0.5438 0.5438 0.4539 0.3761 0.3761 0.3728 0.3419 0.2988 0.2988 0.1275 0.2554 0.2428 0.2428 0.2409 0.2250 0.1924 0.1821 0.1817 0.1601 0.1601 0.1702 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.73120330 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400290.24546969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15698573 PAW double counting = 61698.28758207 -60076.41683944 entropy T*S EENTRO = 0.00225770 eigenvalues EBANDS = -2337.98071289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07241760 eV energy without entropy = -417.07467530 energy(sigma->0) = -417.07317017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11778 total energy-change (2. order) :-0.8825013E-01 (-0.3180358E-03) number of electron 674.0000009 magnetization 0.5744188 augmentation part 200.1473641 magnetization 0.7087217 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.450989 electrons x Angstroem Tr[quadrupol] -14413.320407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005950 eV added-field ion interaction -21.377664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88979E-01 rms(broyden)= 0.88979E-01 rms(prec ) = 0.99151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3080 21.8953 3.1204 3.1204 2.6634 2.6634 1.6203 1.4892 1.4892 1.1884 1.1884 1.0865 1.0865 0.9079 0.9079 0.6847 0.6847 0.6390 0.6390 0.5502 0.5502 0.5098 0.3761 0.3761 0.3636 0.3636 0.1275 0.3207 0.2987 0.2987 0.2250 0.2512 0.2431 0.2431 0.2416 0.1924 0.1821 0.1817 0.1702 0.1600 0.1600 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.26861097 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400276.79270439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00599289 PAW double counting = 61694.20041572 -60072.33077497 entropy T*S EENTRO = 0.00238283 eigenvalues EBANDS = -2364.90716641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16066773 eV energy without entropy = -417.16305056 energy(sigma->0) = -417.16146201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12351 total energy-change (2. order) :-0.1094142E+00 (-0.4253262E-03) number of electron 674.0000009 magnetization 1.0457396 augmentation part 200.1644191 magnetization 1.1324280 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.393219 electrons x Angstroem Tr[quadrupol] -14412.205989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004523 eV added-field ion interaction -22.158901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72909E-01 rms(broyden)= 0.72908E-01 rms(prec ) = 0.83151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3041 21.7500 3.1260 3.1260 2.7250 2.7250 1.7593 1.7593 1.6472 1.1114 1.1114 1.0566 1.0566 1.0649 1.0649 0.6847 0.6847 0.6420 0.6420 0.5469 0.5469 0.5182 0.5182 0.3761 0.3761 0.3787 0.3484 0.1275 0.2966 0.2966 0.2911 0.2250 0.2494 0.2430 0.2430 0.2408 0.1924 0.1821 0.1817 0.1702 0.1601 0.1601 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.48880061 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400254.27400156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80310033 PAW double counting = 61696.01133471 -60074.18074387 entropy T*S EENTRO = 0.00200511 eigenvalues EBANDS = -2386.51315286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27008190 eV energy without entropy = -417.27208701 energy(sigma->0) = -417.27075027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13147 total energy-change (2. order) :-0.5581525E-01 (-0.7437618E-03) number of electron 674.0000009 magnetization 1.1844532 augmentation part 200.1787226 magnetization 1.1373231 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.328737 electrons x Angstroem Tr[quadrupol] -14410.954967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003162 eV added-field ion interaction -18.525151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47739E-01 rms(broyden)= 0.47737E-01 rms(prec ) = 0.50769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 21.6779 3.7555 3.1278 3.1278 2.3027 2.3027 1.8350 1.8350 1.0889 1.0889 1.1362 1.1362 1.1690 0.6847 0.6847 0.8531 0.7534 0.6419 0.6419 0.6085 0.5442 0.5442 0.3761 0.3761 0.3743 0.3743 0.3428 0.1275 0.2979 0.2979 0.2724 0.2250 0.2433 0.2433 0.2470 0.2410 0.1924 0.1821 0.1817 0.1702 0.1601 0.1601 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.12391252 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400225.93362747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65026447 PAW double counting = 61708.23239467 -60086.48497747 entropy T*S EENTRO = 0.00140387 eigenvalues EBANDS = -2418.30784337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32589716 eV energy without entropy = -417.32730102 energy(sigma->0) = -417.32636511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13880 total energy-change (2. order) :-0.8201860E-01 (-0.1244587E-02) number of electron 674.0000009 magnetization 0.7992862 augmentation part 200.1985662 magnetization 0.6594534 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.230874 electrons x Angstroem Tr[quadrupol] -14409.430288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001559 eV added-field ion interaction -8.188465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47981E-01 rms(broyden)= 0.47978E-01 rms(prec ) = 0.49739E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 21.8561 4.9386 3.1356 3.1356 2.5007 2.5007 1.7581 1.7581 1.1945 1.1592 1.1592 1.0864 1.0864 0.8577 0.8577 0.6847 0.6847 0.6397 0.6397 0.5595 0.5595 0.5315 0.5315 0.3761 0.3761 0.3811 0.3627 0.1275 0.3260 0.2979 0.2979 0.2652 0.2250 0.2431 0.2431 0.2453 0.2418 0.1924 0.1821 0.1817 0.1702 0.1601 0.1601 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.46220066 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400185.64861942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44388815 PAW double counting = 61719.45450811 -60097.78176740 entropy T*S EENTRO = 0.00114993 eigenvalues EBANDS = -2468.73185142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40791575 eV energy without entropy = -417.40906569 energy(sigma->0) = -417.40829907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11963 total energy-change (2. order) :-0.4745425E-01 (-0.3584883E-03) number of electron 674.0000009 magnetization 0.0912992 augmentation part 200.2069163 magnetization -0.0016170 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.196687 electrons x Angstroem Tr[quadrupol] -14408.807828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001132 eV added-field ion interaction -5.215407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37362E-01 rms(broyden)= 0.37360E-01 rms(prec ) = 0.39237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 22.4176 3.8335 3.1341 3.1341 2.3046 2.3046 1.5789 1.5789 1.0074 1.0074 0.8861 0.8861 0.7318 0.6056 0.6056 0.6586 0.6586 0.5491 0.5491 0.4369 0.4369 0.4064 0.3713 0.1385 0.1385 0.3375 0.2944 0.2944 0.2973 0.1631 0.1663 0.1717 0.1926 0.1833 0.1818 0.2271 0.2563 0.2431 0.2431 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.43568617 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400169.67748069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34754449 PAW double counting = 61721.22141096 -60099.57088187 entropy T*S EENTRO = 0.00102263 eigenvalues EBANDS = -2487.60524734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45537000 eV energy without entropy = -417.45639264 energy(sigma->0) = -417.45571088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12938 total energy-change (2. order) :-0.8675903E-01 (-0.7664164E-03) number of electron 674.0000009 magnetization 0.2766043 augmentation part 200.1969257 magnetization 0.3409247 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.252703 electrons x Angstroem Tr[quadrupol] -14409.405172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001868 eV added-field ion interaction -6.700753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33432E-01 rms(broyden)= 0.33430E-01 rms(prec ) = 0.34513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 22.1910 4.1617 3.1190 3.1190 2.7369 2.1738 1.5811 1.5811 1.0011 1.0011 0.8588 0.8588 0.7326 0.6689 0.6689 0.5935 0.5935 0.5941 0.5941 0.4501 0.4501 0.4754 0.3826 0.3710 0.1384 0.1384 0.3350 0.2919 0.2919 0.1629 0.1663 0.1718 0.1926 0.1818 0.1834 0.2796 0.2270 0.2519 0.2435 0.2435 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.94960372 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400183.89516363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31841395 PAW double counting = 61712.82060574 -60091.11384875 entropy T*S EENTRO = 0.00142078 eigenvalues EBANDS = -2472.01573648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54212903 eV energy without entropy = -417.54354981 energy(sigma->0) = -417.54260263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11132 total energy-change (2. order) : 0.6300909E-03 (-0.1799834E-03) number of electron 674.0000009 magnetization 0.4017225 augmentation part 200.1920114 magnetization 0.4159800 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.233656 electrons x Angstroem Tr[quadrupol] -14408.943231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001597 eV added-field ion interaction -6.195694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24258E-01 rms(broyden)= 0.24257E-01 rms(prec ) = 0.25166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 21.9979 5.4064 3.1213 3.1213 2.9554 2.1512 1.5762 1.5762 0.9986 0.9986 0.9352 0.9352 0.8652 0.8652 0.7324 0.5984 0.5984 0.6063 0.5402 0.5402 0.4445 0.4445 0.4281 0.3762 0.1406 0.1406 0.3476 0.3292 0.2919 0.2919 0.1630 0.1662 0.1720 0.1835 0.1818 0.1925 0.2800 0.2267 0.2515 0.2439 0.2439 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.45493426 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400176.84801687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32654860 PAW double counting = 61717.70072382 -60095.98807066 entropy T*S EENTRO = 0.00131679 eigenvalues EBANDS = -2479.58151051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54149894 eV energy without entropy = -417.54281573 energy(sigma->0) = -417.54193787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12241 total energy-change (2. order) :-0.5804901E-01 (-0.4604223E-03) number of electron 674.0000009 magnetization 0.0861320 augmentation part 200.1838002 magnetization 0.0497786 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.202463 electrons x Angstroem Tr[quadrupol] -14408.228279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001199 eV added-field ion interaction -5.368578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27297E-01 rms(broyden)= 0.27296E-01 rms(prec ) = 0.33700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 22.2632 7.4445 3.1471 3.1471 2.9873 2.0159 1.6432 1.6432 1.3416 1.0007 1.0007 0.9151 0.9151 0.7280 0.6909 0.6909 0.6003 0.6003 0.5750 0.5107 0.5107 0.4576 0.4576 0.3949 0.3755 0.1419 0.1419 0.3396 0.3092 0.2920 0.2920 0.1631 0.1662 0.1721 0.1836 0.1818 0.1925 0.2715 0.2265 0.2505 0.2435 0.2435 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.28244788 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400165.48029602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27982047 PAW double counting = 61724.96573529 -60103.25166652 entropy T*S EENTRO = 0.00145062 eigenvalues EBANDS = -2491.78961530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59954795 eV energy without entropy = -417.60099857 energy(sigma->0) = -417.60003149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11562 total energy-change (2. order) :-0.6908140E-01 (-0.2126040E-03) number of electron 674.0000009 magnetization -0.0341795 augmentation part 200.1862942 magnetization -0.0246350 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.199983 electrons x Angstroem Tr[quadrupol] -14407.903928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001170 eV added-field ion interaction -5.302816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21848E-01 rms(broyden)= 0.21847E-01 rms(prec ) = 0.27628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 22.3300 8.5773 3.1402 3.1402 2.9690 1.8521 1.7783 1.7783 1.3267 0.9989 0.9989 0.9113 0.9113 0.7799 0.7429 0.7429 0.6286 0.6286 0.5628 0.5628 0.4627 0.4627 0.4855 0.4855 0.3933 0.3736 0.1457 0.1457 0.3386 0.3026 0.2922 0.2922 0.1632 0.1662 0.1724 0.1837 0.1818 0.1924 0.2692 0.2265 0.2504 0.2437 0.2437 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.34823910 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400158.98674590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19791801 PAW double counting = 61723.56070617 -60101.84271435 entropy T*S EENTRO = 0.00133326 eigenvalues EBANDS = -2498.33994128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66862935 eV energy without entropy = -417.66996261 energy(sigma->0) = -417.66907377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11068 total energy-change (2. order) :-0.3649923E-01 (-0.8536206E-04) number of electron 674.0000009 magnetization -0.0878239 augmentation part 200.1897943 magnetization -0.0627264 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.209265 electrons x Angstroem Tr[quadrupol] -14407.806521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001281 eV added-field ion interaction -5.548933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13297E-01 rms(broyden)= 0.13296E-01 rms(prec ) = 0.14024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3338 19.6637 6.4023 3.0041 3.0041 2.4385 2.2363 1.8248 1.1465 0.8522 0.8522 0.7894 0.7894 0.7929 0.7929 0.6130 0.6130 0.6856 0.6856 0.6540 0.4627 0.0935 0.4367 0.3998 0.3593 0.3593 0.3286 0.1427 0.2997 0.2882 0.1629 0.1664 0.1734 0.1818 0.1924 0.2106 0.2692 0.2513 0.2457 0.2457 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.10201095 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400156.75851466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15335975 PAW double counting = 61721.14943182 -60099.42621582 entropy T*S EENTRO = 0.00126841 eigenvalues EBANDS = -2500.31904465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70512858 eV energy without entropy = -417.70639698 energy(sigma->0) = -417.70555138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11076 total energy-change (2. order) :-0.3688187E-01 (-0.5568940E-04) number of electron 674.0000009 magnetization -0.0344022 augmentation part 200.1930257 magnetization -0.0052770 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.220368 electrons x Angstroem Tr[quadrupol] -14407.343517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001421 eV added-field ion interaction -14.390814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18459E-01 rms(broyden)= 0.18458E-01 rms(prec ) = 0.24399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 19.9464 7.2100 3.0091 3.0091 2.4348 2.4348 1.8563 1.1997 0.9084 0.9084 0.7403 0.7403 0.8043 0.8043 0.7456 0.7456 0.6171 0.6171 0.6525 0.5281 0.4623 0.0915 0.3987 0.3889 0.3598 0.3426 0.1441 0.1628 0.1664 0.1733 0.1817 0.1924 0.2088 0.3147 0.2861 0.2969 0.2690 0.2514 0.2398 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.25999037 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400156.80945750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12048690 PAW double counting = 61719.33870312 -60097.60956374 entropy T*S EENTRO = 0.00118099 eigenvalues EBANDS = -2491.43592621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74201045 eV energy without entropy = -417.74319144 energy(sigma->0) = -417.74240411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11045 total energy-change (2. order) :-0.3979610E-01 (-0.3740692E-04) number of electron 674.0000009 magnetization -0.0219684 augmentation part 200.1925844 magnetization -0.0078111 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.222868 electrons x Angstroem Tr[quadrupol] -14407.050225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001453 eV added-field ion interaction -18.543784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13145E-01 rms(broyden)= 0.13145E-01 rms(prec ) = 0.18576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 20.0733 7.6560 3.0090 3.0090 2.4579 2.4579 1.8558 1.3507 1.1464 0.9444 0.9444 0.6782 0.6782 0.7700 0.7700 0.6133 0.6133 0.6663 0.6663 0.6434 0.4800 0.1017 0.4317 0.3987 0.1337 0.3629 0.3528 0.3263 0.1635 0.1665 0.1734 0.1815 0.1924 0.2091 0.3032 0.2881 0.2785 0.2398 0.2458 0.2458 0.2516 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.10698791 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.53606683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08560138 PAW double counting = 61721.40367094 -60099.68288831 entropy T*S EENTRO = 0.00116166 eigenvalues EBANDS = -2488.55284894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78180655 eV energy without entropy = -417.78296821 energy(sigma->0) = -417.78219377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9079 total energy-change (2. order) :-0.1821233E-01 (-0.9833796E-05) number of electron 674.0000009 magnetization 0.0205854 augmentation part 200.1932532 magnetization 0.0301688 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.225195 electrons x Angstroem Tr[quadrupol] -14406.941160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001484 eV added-field ion interaction -20.753082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86308E-02 rms(broyden)= 0.86305E-02 rms(prec ) = 0.12143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 19.8165 8.6107 2.9821 2.9821 2.4772 2.4772 1.8601 1.6573 1.1941 0.9496 0.9496 0.7065 0.7065 0.7644 0.7644 0.7132 0.7132 0.6558 0.6091 0.6091 0.5574 0.4620 0.4027 0.1128 0.1209 0.3806 0.3526 0.3502 0.3260 0.1636 0.1666 0.1733 0.1813 0.1921 0.2088 0.3021 0.2882 0.2738 0.2394 0.2460 0.2460 0.2516 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.89765943 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.50385948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07091073 PAW double counting = 61721.50456435 -60099.78496178 entropy T*S EENTRO = 0.00119683 eigenvalues EBANDS = -2486.37810458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80001888 eV energy without entropy = -417.80121571 energy(sigma->0) = -417.80041782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9366 total energy-change (2. order) :-0.1070708E-01 (-0.9524871E-05) number of electron 674.0000009 magnetization 0.0465932 augmentation part 200.1931553 magnetization 0.0456268 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.224707 electrons x Angstroem Tr[quadrupol] -14406.899858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001477 eV added-field ion interaction -21.378582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50796E-02 rms(broyden)= 0.50790E-02 rms(prec ) = 0.61144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 19.7349 9.9991 2.9561 2.9561 2.4828 2.4828 2.0671 1.7249 1.1645 0.9433 0.9433 1.0260 0.9127 0.6800 0.6800 0.6124 0.6124 0.6821 0.6821 0.6174 0.6174 0.4918 0.4340 0.1064 0.1216 0.3930 0.3704 0.3515 0.3423 0.1635 0.1664 0.1719 0.1811 0.1920 0.2088 0.3172 0.2992 0.2879 0.2711 0.2573 0.2394 0.2450 0.2450 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.27216591 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.46244499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06516734 PAW double counting = 61721.50080685 -60099.77634762 entropy T*S EENTRO = 0.00122259 eigenvalues EBANDS = -2485.80387166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81072596 eV energy without entropy = -417.81194855 energy(sigma->0) = -417.81113349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8950 total energy-change (2. order) :-0.6405344E-02 (-0.8038515E-05) number of electron 674.0000009 magnetization 0.0272637 augmentation part 200.1929123 magnetization 0.0192888 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.224157 electrons x Angstroem Tr[quadrupol] -14406.884724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001470 eV added-field ion interaction -21.326183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51500E-02 rms(broyden)= 0.51496E-02 rms(prec ) = 0.58713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 14.9034 10.3979 2.5546 2.5546 2.5086 2.2973 1.9557 1.3418 1.3418 0.8206 0.8206 0.8264 0.6579 0.6579 0.6912 0.6912 0.6215 0.5695 0.5695 0.0669 0.4378 0.4098 0.3868 0.1318 0.3599 0.3448 0.1914 0.1805 0.1637 0.1661 0.1721 0.3168 0.3052 0.2860 0.2697 0.2394 0.2449 0.2449 0.2520 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.32457274 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.29786009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06295333 PAW double counting = 61721.43310309 -60099.70270116 entropy T*S EENTRO = 0.00126269 eigenvalues EBANDS = -2486.03103753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81713130 eV energy without entropy = -417.81839400 energy(sigma->0) = -417.81755220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7715 total energy-change (2. order) :-0.2259536E-02 (-0.3092769E-05) number of electron 674.0000009 magnetization 0.0151305 augmentation part 200.1934650 magnetization 0.0098193 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.225477 electrons x Angstroem Tr[quadrupol] -14406.874482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001487 eV added-field ion interaction -21.451773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35759E-02 rms(broyden)= 0.35758E-02 rms(prec ) = 0.41071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 14.9127 10.9083 2.5303 2.5303 2.5637 2.3996 2.1418 1.3404 1.3404 0.8391 0.8391 0.8582 0.6494 0.6494 0.7130 0.6812 0.6812 0.5746 0.5746 0.0662 0.4634 0.4634 0.1299 0.3922 0.3855 0.3541 0.3428 0.1918 0.1806 0.1642 0.1661 0.1718 0.3185 0.3017 0.2822 0.2661 0.2394 0.2450 0.2450 0.2519 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.19896521 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.14049910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06107832 PAW double counting = 61721.02501971 -60099.29329472 entropy T*S EENTRO = 0.00124711 eigenvalues EBANDS = -2486.06448300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81939084 eV energy without entropy = -417.82063795 energy(sigma->0) = -417.81980654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6767 total energy-change (2. order) :-0.8066752E-03 (-0.1187062E-05) number of electron 674.0000009 magnetization 0.0070761 augmentation part 200.1937988 magnetization 0.0037994 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.226372 electrons x Angstroem Tr[quadrupol] -14406.877399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001499 eV added-field ion interaction -21.536938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31132E-02 rms(broyden)= 0.31131E-02 rms(prec ) = 0.37968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 14.8495 11.3913 2.5004 2.5004 2.5116 2.5116 2.1182 1.3559 1.2788 1.2788 0.8320 0.8320 0.8632 0.6647 0.6647 0.6827 0.6827 0.6009 0.5576 0.5576 0.0687 0.4469 0.4089 0.3857 0.1366 0.3559 0.3448 0.1633 0.1661 0.1718 0.1807 0.1913 0.3220 0.3071 0.2991 0.2758 0.2661 0.2398 0.2437 0.2437 0.2520 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.11378833 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.19013263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06076415 PAW double counting = 61720.80202002 -60099.07039149 entropy T*S EENTRO = 0.00124332 eigenvalues EBANDS = -2485.93006484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82019752 eV energy without entropy = -417.82144084 energy(sigma->0) = -417.82061196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6927 total energy-change (2. order) :-0.9460237E-03 (-0.1403843E-05) number of electron 674.0000009 magnetization -0.0083101 augmentation part 200.1940469 magnetization -0.0099101 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.227328 electrons x Angstroem Tr[quadrupol] -14406.887388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001512 eV added-field ion interaction -21.627884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26257E-02 rms(broyden)= 0.26255E-02 rms(prec ) = 0.32484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 14.9653 11.3245 2.5426 2.5426 2.8915 2.3669 2.1421 1.8408 1.4184 1.4184 0.7904 0.7904 0.8676 0.6795 0.6795 0.6919 0.6919 0.6118 0.5953 0.5953 0.4936 0.0702 0.4472 0.3967 0.3866 0.1446 0.3584 0.3454 0.1618 0.1661 0.1716 0.1805 0.1915 0.3245 0.3025 0.2822 0.2398 0.2430 0.2430 0.2483 0.2525 0.2719 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.02282974 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.38843299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06155446 PAW double counting = 61720.85125880 -60099.12217211 entropy T*S EENTRO = 0.00124415 eigenvalues EBANDS = -2485.64000121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82114354 eV energy without entropy = -417.82238769 energy(sigma->0) = -417.82155826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6685 total energy-change (2. order) :-0.6056548E-03 (-0.9840665E-06) number of electron 674.0000009 magnetization -0.0004523 augmentation part 200.1945571 magnetization 0.0011889 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.227636 electrons x Angstroem Tr[quadrupol] -14407.249519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001516 eV added-field ion interaction -14.865426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22675E-02 rms(broyden)= 0.22673E-02 rms(prec ) = 0.27276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 15.3052 11.6047 3.2346 2.5142 2.5142 2.3362 2.3362 2.0890 1.4089 1.4089 0.7928 0.7928 0.9096 0.6673 0.6673 0.6952 0.6952 0.6234 0.6234 0.6022 0.6022 0.0669 0.4493 0.4493 0.3978 0.3866 0.1430 0.3521 0.3349 0.1619 0.1661 0.1714 0.1906 0.1804 0.3134 0.3008 0.2838 0.2699 0.2663 0.2499 0.2499 0.2423 0.2423 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.78528334 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.61872185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06238597 PAW double counting = 61720.58168079 -60098.85365687 entropy T*S EENTRO = 0.00125421 eigenvalues EBANDS = -2492.17255041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82174919 eV energy without entropy = -417.82300340 energy(sigma->0) = -417.82216726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5932 total energy-change (2. order) :-0.3393191E-03 (-0.7292506E-06) number of electron 674.0000009 magnetization -0.0026652 augmentation part 200.1947083 magnetization -0.0024805 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.228097 electrons x Angstroem Tr[quadrupol] -14407.419820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001522 eV added-field ion interaction -11.492763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20459E-02 rms(broyden)= 0.20457E-02 rms(prec ) = 0.25935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 10.2976 10.2976 3.1734 2.3721 2.3721 1.6616 1.6616 1.8050 1.4179 1.1842 1.1802 0.6126 0.6126 0.7945 0.6496 0.6496 0.6710 0.6710 0.6091 0.0579 0.5160 0.5160 0.4746 0.3881 0.1343 0.3668 0.3375 0.1642 0.1661 0.1769 0.1819 0.3078 0.2958 0.2739 0.2692 0.2665 0.2405 0.2405 0.2393 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.15793993 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.54514876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06311907 PAW double counting = 61720.63746019 -60098.91002536 entropy T*S EENTRO = 0.00125022 eigenvalues EBANDS = -2495.61925943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82208851 eV energy without entropy = -417.82333873 energy(sigma->0) = -417.82250525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5122 total energy-change (2. order) :-0.1638714E-03 (-0.3728615E-06) number of electron 674.0000009 magnetization 0.0034095 augmentation part 200.1949326 magnetization 0.0041097 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.228193 electrons x Angstroem Tr[quadrupol] -14407.488377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001523 eV added-field ion interaction -10.135885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18768E-02 rms(broyden)= 0.18766E-02 rms(prec ) = 0.24189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 10.8309 10.8309 3.0130 2.5651 2.2962 1.7479 1.7479 1.9959 1.4837 1.2153 1.1819 0.6112 0.6112 0.7980 0.6486 0.6486 0.6682 0.6682 0.6140 0.0572 0.5362 0.4762 0.4762 0.1288 0.1762 0.1820 0.1661 0.1645 0.3847 0.3582 0.3582 0.3417 0.3081 0.2990 0.2390 0.2411 0.2411 0.2515 0.2730 0.2730 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.51481697 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.46237763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06366836 PAW double counting = 61720.60861220 -60098.88112289 entropy T*S EENTRO = 0.00125152 eigenvalues EBANDS = -2497.05967654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82225238 eV energy without entropy = -417.82350390 energy(sigma->0) = -417.82266956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4573 total energy-change (2. order) :-0.4852475E-04 (-0.2406480E-06) number of electron 674.0000009 magnetization -0.0005353 augmentation part 200.1949904 magnetization -0.0012027 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.227853 electrons x Angstroem Tr[quadrupol] -14407.520109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001519 eV added-field ion interaction -9.440963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16718E-02 rms(broyden)= 0.16715E-02 rms(prec ) = 0.21418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2472 11.1789 11.1789 3.3008 2.8151 1.7742 1.7742 2.1887 2.1887 1.4790 1.1694 1.1694 0.6212 0.6212 0.8329 0.7552 0.6752 0.6752 0.6175 0.6175 0.5781 0.5781 0.0579 0.5420 0.4394 0.1203 0.3920 0.3677 0.1646 0.1661 0.1761 0.1818 0.3385 0.3098 0.3003 0.2817 0.2284 0.2741 0.2671 0.2382 0.2425 0.2534 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.20974313 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.37693725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06429709 PAW double counting = 61720.63072074 -60098.90289239 entropy T*S EENTRO = 0.00125242 eigenvalues EBANDS = -2497.84106027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82230091 eV energy without entropy = -417.82355333 energy(sigma->0) = -417.82271838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4680 total energy-change (2. order) :-0.4282301E-04 (-0.2150222E-06) number of electron 674.0000009 magnetization -0.0075283 augmentation part 200.1951988 magnetization -0.0073269 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.227508 electrons x Angstroem Tr[quadrupol] -14407.520424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001514 eV added-field ion interaction -9.426685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14502E-02 rms(broyden)= 0.14500E-02 rms(prec ) = 0.17766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2462 11.1960 11.1960 3.2744 3.2744 1.7902 1.7902 2.2510 2.2510 1.4654 1.1344 1.1344 1.0561 0.6202 0.6202 0.7828 0.6770 0.6770 0.6383 0.6383 0.0557 0.5850 0.5850 0.5488 0.4985 0.1226 0.3971 0.3696 0.1645 0.1660 0.1761 0.1802 0.2003 0.3438 0.3325 0.3098 0.2911 0.2788 0.2717 0.2669 0.2519 0.2383 0.2424 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.22402575 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.31047158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06467333 PAW double counting = 61720.59620861 -60098.86857354 entropy T*S EENTRO = 0.00125765 eigenvalues EBANDS = -2497.92203959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82234373 eV energy without entropy = -417.82360138 energy(sigma->0) = -417.82276295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4965 total energy-change (2. order) :-0.2176243E-04 (-0.2031753E-06) number of electron 674.0000009 magnetization -0.0036812 augmentation part 200.1954367 magnetization -0.0020466 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.226851 electrons x Angstroem Tr[quadrupol] -14407.482394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001506 eV added-field ion interaction -10.076301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14754E-02 rms(broyden)= 0.14752E-02 rms(prec ) = 0.17658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 11.8748 11.8748 3.3551 3.3551 2.2500 2.2500 1.7953 1.7953 1.5052 1.1905 1.1905 1.1274 0.6295 0.6295 0.8347 0.7345 0.6745 0.6745 0.6156 0.6156 0.5705 0.5705 0.5326 0.0492 0.4452 0.1241 0.3912 0.3668 0.1642 0.1659 0.1759 0.1759 0.1840 0.3422 0.3172 0.3066 0.2389 0.2431 0.2431 0.2531 0.2799 0.2799 0.2705 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.57441874 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400155.15335131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06476777 PAW double counting = 61720.59236235 -60098.86497849 entropy T*S EENTRO = 0.00125860 eigenvalues EBANDS = -2497.42941878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82236550 eV energy without entropy = -417.82362410 energy(sigma->0) = -417.82278503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4110 total energy-change (2. order) :-0.7402552E-05 (-0.1860581E-06) number of electron 674.0000009 magnetization -0.0036812 augmentation part 200.1954367 magnetization -0.0020466 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.226033 electrons x Angstroem Tr[quadrupol] -14407.439016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001495 eV added-field ion interaction -10.714333 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.93639803 Ewald energy TEWEN = 350213.44194232 -Hartree energ DENC = -400154.93328882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06504597 PAW double counting = 61720.70530309 -60098.97825977 entropy T*S EENTRO = 0.00125692 eigenvalues EBANDS = -2497.01140395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82237290 eV energy without entropy = -417.82362982 energy(sigma->0) = -417.82279187 -------------------------------------------------------------------------------------------------------- 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 -73.7857 2 -73.7793 3 -73.7912 4 -73.7713 5 -73.7931 6 -73.7639 7 -73.7823 8 -73.7903 9 -73.7603 10 -73.7790 11 -73.7745 12 -73.7773 13 -73.7657 14 -73.7653 15 -73.7825 16 -73.7755 17 -74.2954 18 -74.2972 19 -74.3046 20 -74.2919 21 -74.2892 22 -74.2967 23 -74.2953 24 -74.2816 25 -74.3016 26 -74.3070 27 -74.2885 28 -74.2768 29 -74.3071 30 -74.2959 31 -74.2707 32 -74.3045 33 -74.3120 34 -74.2746 35 -74.3200 36 -74.2942 37 -74.2775 38 -74.2915 39 -74.2904 40 -74.2851 41 -74.2991 42 -74.3076 43 -74.3107 44 -74.2901 45 -74.2913 46 -74.2961 47 -74.2971 48 -74.2825 49 -73.9552 50 -73.7462 51 -73.9433 52 -73.7603 53 -73.7901 54 -73.8025 55 -73.7895 56 -73.8073 57 -73.7568 58 -73.7791 59 -73.7925 60 -73.7944 61 -73.8146 62 -73.7807 63 -73.8186 64 -73.8065 65 -40.7529 66 -40.6908 67 -39.9697 68 -40.2477 69 -77.4311 70 -76.8037 71 -76.7218 72 -76.7683 73 -94.9817 E-fermi : -0.1347 XC(G=0): -5.1818 alpha+bet : -5.3997 Fermi energy: -0.1347388440 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5744 1.00000 2 -21.9220 1.00000 3 -21.2263 1.00000 4 -21.1362 1.00000 5 -10.6243 1.00000 6 -9.7193 1.00000 7 -9.5663 1.00000 8 -9.0681 1.00000 9 -8.3683 1.00000 10 -7.8892 1.00000 11 -7.8833 1.00000 12 -7.8788 1.00000 13 -7.8769 1.00000 14 -7.8732 1.00000 15 -7.8692 1.00000 16 -7.3009 1.00000 17 -7.2338 1.00000 18 -7.1992 1.00000 19 -6.9527 1.00000 20 -6.9502 1.00000 21 -6.9474 1.00000 22 -6.8154 1.00000 23 -6.8100 1.00000 24 -6.8090 1.00000 25 -6.8050 1.00000 26 -6.8028 1.00000 27 -6.7986 1.00000 28 -6.7909 1.00000 29 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.62073 E6 (eV) : -19.8863 E8 (eV) : -17.7344 % 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 385936.93148385154.08427************ -293.59179 107.92963 157.75988 Hartree396154.95649395520.96122************ -154.84620 96.43086 166.59354 E(xc) -2989.98272 -2990.48007 -3009.95489 -0.53328 0.03967 -0.14878 Local ************************800208.01366 425.22043 -199.90203 -325.46229 n-local 305.68280 306.49515 239.26962 -0.63496 -0.80555 -0.30703 augment 3336.03699 3335.77996 3452.66875 0.81894 -0.45250 -0.16378 Kinetic 9845.57590 9849.68548 10183.87909 23.28987 -4.03131 1.73783 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.59902 -39.53420 -26.57886 0.00885 -0.01118 -0.03637 ------------------------------------------------------------------------------------- Total -68.03109 -67.67061 -3.17480 -0.26815 -0.80241 -0.02699 in kB -35.24398 -35.05723 -1.64473 -0.13892 -0.41569 -0.01398 external pressure = -23.98 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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0.610E+01 -.236E+01 -.382E-02 -.590E-02 -.117E-01 ----------------------------------------------------------------------------------------------- -.356E+02 0.720E+01 0.761E+01 -.142E-12 -.568E-13 0.614E-11 0.356E+02 -.723E+01 -.761E+01 -.297E-02 0.241E-01 -.218E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04203 6.38377 29.04954 0.003392 -0.001040 0.009985 9.65773 8.78175 29.04544 0.001415 -0.001149 0.015627 8.27377 6.38462 29.04912 -0.003189 -0.003493 -0.003936 6.88597 8.78491 29.04116 -0.000798 -0.001347 0.007284 12.42995 3.98168 0.00733 0.001697 -0.001255 0.012200 11.04390 1.58373 29.04908 0.001876 -0.002026 0.008686 9.65901 3.98134 29.04521 -0.000159 -0.002511 0.009592 2.72980 1.58432 0.00978 -0.000755 -0.002246 0.011487 15.19920 8.78538 29.04137 0.001972 -0.001795 0.008439 13.81284 6.38256 29.05197 0.002159 0.000935 0.007046 12.42886 8.78263 29.04457 0.000793 -0.001927 0.011086 5.49910 6.38415 29.04745 0.000926 -0.002879 -0.001225 8.27318 1.57996 29.04751 -0.000726 -0.000941 0.008064 6.88568 3.98054 29.04642 0.000762 -0.000215 0.005870 5.49842 1.58034 0.00516 0.004841 -0.001565 0.011094 4.11181 3.98066 0.00698 0.003377 -0.000789 0.013873 12.42956 7.17874 2.29352 0.003248 0.004496 0.007959 11.04698 4.78059 2.29535 0.002046 0.003992 0.000813 9.66024 7.18011 2.29827 0.000593 0.004855 -0.011026 13.82060 4.77778 2.31275 0.003701 0.008327 -0.000711 11.04342 9.57995 2.29492 0.001485 0.002996 0.007883 4.11822 2.38551 2.32131 0.002407 0.001388 -0.006589 8.27701 9.58346 2.29151 -0.000234 0.004225 0.007513 12.44511 2.38700 2.31261 -0.003057 0.002162 0.002671 8.27422 4.77852 2.28483 0.002810 0.006472 -0.006277 6.88826 7.18317 2.28457 0.002144 0.004801 -0.008239 5.50048 4.77919 2.29420 -0.001407 0.006543 0.000221 15.20063 7.17844 2.28591 0.004875 0.005373 0.002554 9.66287 2.38113 2.29401 0.001079 0.001495 -0.006628 13.81554 9.58385 2.29231 0.003318 0.002317 -0.003281 6.88119 2.38164 2.29420 0.005905 0.004354 0.000122 16.59131 9.58895 2.28513 -0.000541 -0.000534 0.002882 5.49232 3.18406 4.57187 0.006292 0.007030 -0.020352 4.11745 5.58057 4.56299 -0.001742 0.007583 -0.014471 2.74764 3.18825 4.61048 -0.000045 0.004488 -0.016708 12.42825 5.57707 4.56093 0.003120 0.004030 -0.006882 6.88693 0.78112 4.55673 0.006267 0.005658 -0.017849 11.04774 7.97868 4.55554 0.000747 0.009294 -0.013869 4.11381 0.77438 4.56524 0.001587 0.010816 -0.007645 13.82021 7.98561 4.54405 0.001979 0.006443 -0.010561 9.66175 5.57208 4.55472 0.003648 0.014933 -0.028710 8.27777 3.17053 4.53782 -0.004304 0.017039 -0.011397 6.89499 5.58814 4.53181 -0.003930 -0.002272 -0.010155 11.05543 3.17350 4.55582 -0.004439 0.009376 -0.016089 8.27210 7.98558 4.54778 0.005663 0.006802 -0.023448 1.34993 0.78626 4.55817 -0.006153 0.001896 -0.014761 5.50038 7.99548 4.53003 0.003465 -0.003356 -0.009471 9.66405 0.78226 4.55563 -0.000751 0.006466 -0.018665 6.88666 3.97677 6.78079 -0.015997 0.014619 0.012881 5.49794 1.55938 6.85876 0.003735 0.014731 -0.008452 4.08448 3.99386 6.92476 0.011617 -0.004785 -0.026422 8.27599 1.56824 6.86241 -0.003835 0.027472 -0.018867 5.51158 6.41283 6.80804 -0.000097 0.001598 0.009513 15.20374 8.78546 6.85334 -0.003326 0.007900 -0.017533 13.80062 6.40200 6.84126 0.000899 0.002855 -0.000604 12.42950 8.77804 6.85722 0.004549 0.017358 -0.011325 2.72528 1.56443 6.87814 -0.011625 -0.001726 -0.011801 12.41100 3.97946 6.87389 -0.010753 0.011351 -0.010583 11.04587 1.57463 6.86347 -0.011816 0.013010 -0.012505 9.67082 3.97490 6.84915 -0.017540 0.017275 -0.015446 9.66015 8.77527 6.86120 -0.002438 0.005834 -0.016255 8.28899 6.38941 6.84849 -0.012371 0.001667 -0.021649 6.89200 8.78231 6.85071 -0.005686 0.002153 -0.018070 11.04314 6.37889 6.86247 -0.010729 0.014475 -0.016719 7.79835 3.52726 9.20020 -0.172168 0.154989 -0.033578 7.65213 5.07719 9.11338 0.027814 0.068478 -0.031102 5.31921 4.39857 9.30843 0.075733 -0.039492 0.081127 4.18094 5.46263 9.25000 -0.038351 -0.191335 -0.031048 7.14227 4.25797 9.31512 0.188119 -0.369235 0.172438 4.33689 4.49088 9.26354 -0.096175 -0.016020 -0.100873 8.76819 4.27589 11.73569 -0.070883 0.014788 0.157805 6.61086 5.50483 11.97112 -0.122275 0.283930 0.106184 7.34482 4.26332 12.02196 0.236241 -0.197141 -0.021119 ----------------------------------------------------------------------------------- total drift: 0.000113 -0.000883 0.004337 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4431014993 eV energy without entropy= -455.4443584232 energy(sigma->0) = -455.44352047 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.204 7.791 5 0.376 0.214 7.201 7.791 6 0.376 0.213 7.204 7.792 7 0.375 0.213 7.202 7.790 8 0.376 0.214 7.201 7.791 9 0.374 0.213 7.204 7.791 10 0.375 0.214 7.202 7.791 11 0.374 0.213 7.203 7.790 12 0.374 0.213 7.203 7.790 13 0.374 0.213 7.204 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.214 7.202 7.791 17 0.365 0.272 7.197 7.834 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.196 7.834 20 0.365 0.272 7.197 7.834 21 0.365 0.272 7.197 7.834 22 0.366 0.273 7.197 7.835 23 0.365 0.272 7.197 7.835 24 0.365 0.272 7.199 7.835 25 0.365 0.273 7.197 7.835 26 0.366 0.274 7.196 7.836 27 0.365 0.273 7.198 7.836 28 0.364 0.272 7.199 7.835 29 0.365 0.273 7.196 7.834 30 0.365 0.272 7.196 7.832 31 0.364 0.272 7.200 7.836 32 0.365 0.272 7.195 7.832 33 0.366 0.275 7.193 7.834 34 0.365 0.272 7.199 7.836 35 0.365 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.364 0.271 7.199 7.834 38 0.365 0.271 7.198 7.833 39 0.365 0.272 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.272 7.198 7.834 42 0.366 0.274 7.196 7.837 43 0.367 0.275 7.197 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 7.835 47 0.366 0.273 7.199 7.838 48 0.365 0.272 7.199 7.836 49 0.368 0.228 7.208 7.803 50 0.374 0.212 7.211 7.796 51 0.352 0.223 7.187 7.762 52 0.375 0.214 7.208 7.797 53 0.377 0.217 7.216 7.810 54 0.376 0.216 7.201 7.793 55 0.378 0.217 7.209 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.207 7.792 58 0.375 0.214 7.205 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.217 7.207 7.801 61 0.377 0.217 7.199 7.792 62 0.379 0.218 7.210 7.806 63 0.377 0.217 7.199 7.793 64 0.377 0.216 7.200 7.793 65 1.147 0.619 0.344 2.110 66 1.151 0.630 0.348 2.129 67 1.154 0.672 0.346 2.172 68 1.163 0.619 0.345 2.127 69 0.148 0.640 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.623 0.000 0.778 72 0.155 0.624 0.000 0.779 73 0.521 0.698 0.112 1.331 -------------------------------------------------- tot 29.41 21.37 462.31 513.09 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.000 -0.000 2 0.000 0.000 -0.000 -0.000 3 0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 0.000 0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 0.000 -0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6509.547 User time (sec): 5122.488 System time (sec): 1387.059 Elapsed time (sec): 6522.220 Maximum memory used (kb): 206908. Average memory used (kb): N/A Minor page faults: 649076 Major page faults: 11 Voluntary context switches: 3505