vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.21 19:31:09 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 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 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- 2 2.77 12 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 26 2.80 23 2.80 5 0.914 0.415 0.000- 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 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.80 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 0.914 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 0.914 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 2.81 11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.164 0.665 1.000- 4 2.77 9 2.77 3 2.77 10 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 2.78 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 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 2.78 31 2.79 21 2.80 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 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.78 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 41 2.77 36 2.77 17 2.77 29 2.77 19 2.77 25 2.77 24 2.77 44 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 18 2.77 26 2.77 41 2.77 23 2.77 25 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 2.78 35 2.79 16 2.80 5 2.81 10 2.81 21 0.497 0.998 0.079- 23 2.77 38 2.77 19 2.77 37 2.77 31 2.77 39 2.77 30 2.77 17 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.247 0.249 0.080- 33 2.76 24 2.76 39 2.76 20 2.76 27 2.76 31 2.76 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.998 0.079- 21 2.77 45 2.77 24 2.77 39 2.77 19 2.77 46 2.77 32 2.77 26 2.77 22 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.80 35 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 31 2.77 41 2.77 26 2.77 27 2.77 7 2.80 14 2.80 3 2.80 26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.78 32 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 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 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 2.76 20 2.77 27 2.77 17 2.77 26 2.78 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 44 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 48 2.77 32 2.78 28 2.78 17 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 30 2.77 25 2.77 29 2.78 33 2.78 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 2.77 30 2.78 26 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 31 2.78 42 2.79 50 2.81 51 2.86 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 53 2.78 40 2.78 43 2.78 36 2.78 28 2.78 47 2.78 55 2.80 51 2.85 35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79 57 2.79 20 2.79 51 2.80 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 35 2.77 17 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78 33 2.78 50 2.80 52 2.81 56 2.81 38 0.581 0.831 0.157- 19 2.76 17 2.77 21 2.77 36 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 23 2.77 21 2.77 37 2.77 35 2.77 33 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.581 0.580 0.157- 43 2.77 36 2.77 18 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.81 42 0.582 0.330 0.156- 29 2.75 49 2.76 31 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 2.83 43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.79 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 0.331 0.832 0.157- 19 2.76 39 2.76 43 2.76 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.81 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 23 2.77 48 2.77 32 2.78 35 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 2.78 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 2.77 37 2.78 54 2.80 59 2.80 52 2.81 49 0.415 0.414 0.233- 65 2.66 66 2.70 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79 50 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 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.79 35 2.80 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 49 2.78 50 2.78 60 2.78 48 2.81 37 2.81 42 2.83 53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.78 47 2.78 62 2.78 43 2.79 55 2.80 49 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 0.912 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 2.81 40 2.81 57 0.165 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.79 35 2.79 58 2.79 46 2.81 39 2.81 58 0.913 0.414 0.236- 60 2.74 64 2.76 51 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80 36 2.81 59 0.915 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 0.666 0.414 0.236- 58 2.74 59 2.77 64 2.77 49 2.78 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.415 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.665 0.236- 66 2.71 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80 45 2.81 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.80 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 41 2.81 38 2.81 65 0.514 0.366 0.319- 69 0.99 66 1.57 49 2.66 66 0.423 0.529 0.314- 69 0.98 65 1.57 67 2.40 49 2.70 62 2.71 67 0.251 0.457 0.320- 70 0.99 68 1.56 66 2.40 51 2.71 68 0.093 0.567 0.319- 70 0.99 67 1.56 51 2.75 69 0.418 0.445 0.321- 66 0.98 65 0.99 70 0.158 0.465 0.319- 68 0.99 67 0.99 71 0.565 0.447 0.403- 72 0.307 0.574 0.412- 73 0.438 0.445 0.413- 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) 0.663723470 0.665013960 0.999881560 0.413979310 0.914776620 0.999742100 0.414001520 0.665120370 0.999924460 0.163874500 0.915037360 0.999633930 0.914020850 0.414818180 0.000160190 0.913836540 0.165073290 0.999874600 0.664067320 0.414832600 0.999745640 0.163912150 0.165165860 0.000214780 0.913681920 0.915156490 0.999669250 0.913711760 0.664901380 0.999961880 0.663911840 0.914875120 0.999726230 0.163834240 0.665074260 0.999886650 0.664172930 0.164750330 0.999827880 0.413998020 0.414778430 0.999831040 0.413832370 0.164758400 0.000098390 0.163796210 0.414765050 0.000113090 0.747436870 0.747792790 0.078906590 0.747575720 0.498041510 0.078950980 0.497595010 0.747974180 0.079111820 0.997996000 0.497669300 0.079515720 0.497357910 0.997910410 0.078933220 0.247364190 0.248599550 0.079766920 0.247716820 0.998185380 0.078825420 0.998341180 0.248664740 0.079484180 0.497688000 0.497845960 0.078690680 0.247503850 0.748210860 0.078716350 0.247414520 0.497832520 0.078965380 0.997425320 0.747737750 0.078711130 0.747739210 0.248113230 0.078946710 0.747250550 0.998307970 0.078880770 0.496873600 0.248127600 0.078928380 0.997347520 0.998775080 0.078658730 0.329806230 0.331626000 0.157256970 0.081147910 0.581122670 0.156969900 0.082066970 0.332115230 0.158489040 0.830748940 0.580922720 0.156831860 0.580782430 0.081410920 0.156746330 0.581229110 0.831037030 0.156692220 0.331025740 0.080583350 0.156948750 0.830977990 0.831666040 0.156336550 0.581477620 0.580351570 0.156777920 0.581818800 0.330189720 0.156173180 0.331199880 0.581972070 0.156061280 0.832045930 0.330605530 0.156706900 0.330540190 0.831626550 0.156544270 0.081077650 0.081826470 0.156758470 0.079946370 0.832700970 0.155923100 0.831199560 0.081429520 0.156747540 0.415109610 0.413808430 0.233383480 0.415172350 0.162182650 0.235986680 0.161225080 0.415987000 0.238380580 0.665367100 0.163065840 0.236250450 0.163604930 0.667819710 0.234430220 0.914214250 0.914826340 0.235942360 0.911781830 0.666571240 0.235425350 0.664407370 0.913989580 0.235994140 0.164802940 0.162881480 0.236530100 0.912815830 0.414275570 0.236418340 0.914709840 0.163883600 0.236164260 0.665684600 0.413871720 0.235885750 0.414710710 0.913775190 0.236106720 0.415338690 0.665222300 0.236001780 0.164685810 0.914505590 0.235851480 0.664310590 0.664182940 0.236164150 0.514461290 0.366397150 0.318844480 0.422516390 0.528983500 0.314450440 0.251184820 0.457416100 0.320492720 0.092876160 0.566653500 0.318985140 0.418033180 0.444914450 0.321324400 0.158211500 0.465319570 0.318601290 0.565433220 0.446797500 0.402763820 0.307366260 0.574314720 0.411967520 0.438067270 0.444800790 0.413186800 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) 0.66372347 0.66501396 0.99988156 0.41397931 0.91477662 0.99974210 0.41400152 0.66512037 0.99992446 0.16387450 0.91503736 0.99963393 0.91402085 0.41481818 0.00016019 0.91383654 0.16507329 0.99987460 0.66406732 0.41483260 0.99974564 0.16391215 0.16516586 0.00021478 0.91368192 0.91515649 0.99966925 0.91371176 0.66490138 0.99996188 0.66391184 0.91487512 0.99972623 0.16383424 0.66507426 0.99988665 0.66417293 0.16475033 0.99982788 0.41399802 0.41477843 0.99983104 0.41383237 0.16475840 0.00009839 0.16379621 0.41476505 0.00011309 0.74743687 0.74779279 0.07890659 0.74757572 0.49804151 0.07895098 0.49759501 0.74797418 0.07911182 0.99799600 0.49766930 0.07951572 0.49735791 0.99791041 0.07893322 0.24736419 0.24859955 0.07976692 0.24771682 0.99818538 0.07882542 0.99834118 0.24866474 0.07948418 0.49768800 0.49784596 0.07869068 0.24750385 0.74821086 0.07871635 0.24741452 0.49783252 0.07896538 0.99742532 0.74773775 0.07871113 0.74773921 0.24811323 0.07894671 0.74725055 0.99830797 0.07888077 0.49687360 0.24812760 0.07892838 0.99734752 0.99877508 0.07865873 0.32980623 0.33162600 0.15725697 0.08114791 0.58112267 0.15696990 0.08206697 0.33211523 0.15848904 0.83074894 0.58092272 0.15683186 0.58078243 0.08141092 0.15674633 0.58122911 0.83103703 0.15669222 0.33102574 0.08058335 0.15694875 0.83097799 0.83166604 0.15633655 0.58147762 0.58035157 0.15677792 0.58181880 0.33018972 0.15617318 0.33119988 0.58197207 0.15606128 0.83204593 0.33060553 0.15670690 0.33054019 0.83162655 0.15654427 0.08107765 0.08182647 0.15675847 0.07994637 0.83270097 0.15592310 0.83119956 0.08142952 0.15674754 0.41510961 0.41380843 0.23338348 0.41517235 0.16218265 0.23598668 0.16122508 0.41598700 0.23838058 0.66536710 0.16306584 0.23625045 0.16360493 0.66781971 0.23443022 0.91421425 0.91482634 0.23594236 0.91178183 0.66657124 0.23542535 0.66440737 0.91398958 0.23599414 0.16480294 0.16288148 0.23653010 0.91281583 0.41427557 0.23641834 0.91470984 0.16388360 0.23616426 0.66568460 0.41387172 0.23588575 0.41471071 0.91377519 0.23610672 0.41533869 0.66522230 0.23600178 0.16468581 0.91450559 0.23585148 0.66431059 0.66418294 0.23616415 0.51446129 0.36639715 0.31884448 0.42251639 0.52898350 0.31445044 0.25118482 0.45741610 0.32049272 0.09287616 0.56665350 0.31898514 0.41803318 0.44491445 0.32132440 0.15821150 0.46531957 0.31860129 0.56543322 0.44679750 0.40276382 0.30736626 0.57431472 0.41196752 0.43806727 0.44480079 0.41318680 position of ions in cartesian coordinates (Angst): 11.04510694 6.38515601 29.04896976 9.66076524 8.78326138 29.04491811 8.27705462 6.38617771 29.05021611 6.88932371 8.78576489 29.04177551 12.43318115 3.98289202 0.00465391 11.04668949 1.58495727 29.04876756 9.66205138 3.98303047 29.04502096 2.73286619 1.58584608 0.00623988 15.20302372 8.78690872 29.04280165 13.81607794 6.38407507 29.05130325 12.43228815 8.78420713 29.04445705 5.50321948 6.38573498 29.04911764 8.27690379 1.58185636 29.04741023 6.88925786 3.98251036 29.04750203 5.50144786 1.58193384 0.00285847 4.11522133 3.98238189 0.00328554 12.43210928 7.17995999 2.29242666 11.04916504 4.78196389 2.29371630 9.66314318 7.18170161 2.29838909 13.82348622 4.77839010 2.31012336 11.04602340 9.58147352 2.29320033 4.12060105 2.38693773 2.31742132 8.27980197 9.58411366 2.29006848 12.44696895 2.38756365 2.30920704 8.27760095 4.78008631 2.28615396 6.89171961 7.18397411 2.28689973 5.50276949 4.77995726 2.29413465 15.20340103 7.17943152 2.28674808 9.66551279 2.38226831 2.29359224 13.81876187 9.58529071 2.29167653 6.88427061 2.38240628 2.29305971 16.59415128 9.58977569 2.28522573 5.49488062 3.18411924 4.56869408 4.12110302 5.57967070 4.56035401 2.75093233 3.18881660 4.60448869 12.43074600 5.57775087 4.55634361 6.89037385 0.78166994 4.55385876 11.05084079 7.97923263 4.55228673 4.11675891 0.77372400 4.55973955 13.82326844 7.98527209 4.54195366 9.66393375 5.57226696 4.55477653 8.28095675 3.17032875 4.53720737 6.89811273 5.58782625 4.53395641 11.05750485 3.17432116 4.55271322 8.27474586 7.98489292 4.54798843 1.35250069 0.78565986 4.55421146 5.50239332 7.99520901 4.52994194 9.66682655 0.78184853 4.55389391 6.89620480 3.97319687 6.78035272 5.50202554 1.55720268 6.85598195 4.09348929 3.99411449 6.92553052 8.28080554 1.56568266 6.86364511 5.51589641 6.41209552 6.81076304 15.20709544 8.78373877 6.85469435 13.80393778 6.40010829 6.83967396 12.43287309 8.77570459 6.85619869 2.73007895 1.56391252 6.87176962 12.41681328 3.97768213 6.86852272 11.04977669 1.57353442 6.86114108 9.67465541 3.97380455 6.85304969 9.66332282 8.77364611 6.85946941 8.29244473 6.38715639 6.85642065 6.89537079 8.78065908 6.85205407 11.04700956 6.37717694 6.86113789 7.73488486 3.51797572 9.26320079 7.61679024 5.07905454 9.13554334 5.32052403 4.39189752 9.31108614 4.17092384 5.44074443 9.26728730 7.10105279 4.27186246 9.33524845 4.33355065 4.46778298 9.25613554 8.74570083 4.28994264 11.70125993 6.59142364 5.51430392 11.96864960 7.32253866 4.27077115 12.00407262 -------------------------------------------------------------------------------------------------------- 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 4694 (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) : 0.4216138E+04 (-0.2538030E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.141395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010529 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169634 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400735.70825160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.18935169 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00190693 eigenvalues EBANDS = 2463.13265327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.13841443 eV energy without entropy = 4216.14032136 energy(sigma->0) = 4216.13905007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4322565E+04 (-0.3929357E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.141395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010529 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169634 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400735.70825160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.18935169 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00120006 eigenvalues EBANDS = -1859.43330059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.42683256 eV energy without entropy = -106.42563250 energy(sigma->0) = -106.42643254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3210165E+03 (-0.3000125E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.141395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010529 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169634 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400735.70825160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.18935169 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00979116 eigenvalues EBANDS = -2180.46081225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.44335300 eV energy without entropy = -427.45314416 energy(sigma->0) = -427.44661672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8443930E+01 (-0.8346129E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.141395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010529 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169634 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400735.70825160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.18935169 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01203223 eigenvalues EBANDS = -2188.90698370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.88728337 eV energy without entropy = -435.89931560 energy(sigma->0) = -435.89129411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.2904968E+00 (-0.2897219E+00) number of electron 674.0000008 magnetization 69.8733280 augmentation part 188.3645543 magnetization 53.6341870 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14406.141395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99328E+01 rms(broyden)= 0.99324E+01 rms(prec ) = 0.10008E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169634 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400735.70825160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.18935169 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01204891 eigenvalues EBANDS = -2189.19749715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.17778014 eV energy without entropy = -436.18982906 energy(sigma->0) = -436.18179645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.4739443E+02 (-0.1106308E+02) number of electron 674.0000009 magnetization 67.0677334 augmentation part 199.3654273 magnetization 50.4816945 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.786305 electrons x Angstroem Tr[quadrupol] -14393.470913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018088 eV added-field ion interaction 37.307959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71764E+01 rms(broyden)= 0.71758E+01 rms(prec ) = 0.76657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9168 0.9168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.94209663 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -399882.04195871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68649955 PAW double counting = 52059.47942423 -50351.23146450 entropy T*S EENTRO = 0.01899222 eigenvalues EBANDS = -2947.66988868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.78335129 eV energy without entropy = -388.80234351 energy(sigma->0) = -388.78968203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11229 total energy-change (2. order) :-0.3864980E+03 (-0.4095606E+02) number of electron 674.0000008 magnetization 65.4790414 augmentation part 182.1827668 magnetization 47.8203622 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.208604 electrons x Angstroem Tr[quadrupol] -14405.458287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.127694 eV added-field ion interaction -239.008390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14514E+02 rms(broyden)= 0.14514E+02 rms(prec ) = 0.19440E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6177 1.0796 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1113.51614163 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400730.32389115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.85186493 PAW double counting = 56048.60886504 -54374.01860866 entropy T*S EENTRO = 0.00345478 eigenvalues EBANDS = -2166.95213052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -775.28135599 eV energy without entropy = -775.28481077 energy(sigma->0) = -775.28250758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10077 total energy-change (2. order) : 0.2773292E+03 (-0.1123264E+02) number of electron 674.0000008 magnetization 62.7210409 augmentation part 196.1810275 magnetization 50.2276305 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.528176 electrons x Angstroem Tr[quadrupol] -14408.731656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.186990 eV added-field ion interaction 97.325451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90997E+01 rms(broyden)= 0.90994E+01 rms(prec ) = 0.10324E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6335 1.4088 0.3308 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1450.79068664 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400445.62057233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.05010328 PAW double counting = 58009.14656371 -56359.12978107 entropy T*S EENTRO = -0.01351960 eigenvalues EBANDS = -2487.20858576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.95215717 eV energy without entropy = -497.93863757 energy(sigma->0) = -497.94765063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) : 0.8521980E+02 (-0.6656347E+01) number of electron 674.0000009 magnetization 60.3826620 augmentation part 200.9146472 magnetization 48.3378939 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.139680 electrons x Angstroem Tr[quadrupol] -14386.545806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000571 eV added-field ion interaction -6.210667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55004E+01 rms(broyden)= 0.55003E+01 rms(prec ) = 0.71857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7060 1.6947 0.6181 0.3887 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.44098730 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -399825.06209400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.35543209 PAW double counting = 60692.66956896 -59071.58017706 entropy T*S EENTRO = -0.00100724 eigenvalues EBANDS = -2894.58801961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73236158 eV energy without entropy = -412.73135434 energy(sigma->0) = -412.73202583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) : 0.1394220E+02 (-0.4183057E+01) number of electron 674.0000009 magnetization 58.6974397 augmentation part 199.9607618 magnetization 44.0152575 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.327120 electrons x Angstroem Tr[quadrupol] -14410.759184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.158431 eV added-field ion interaction -89.585535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44833E+01 rms(broyden)= 0.44827E+01 rms(prec ) = 0.64452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6899 1.8430 0.6533 0.4439 0.3829 0.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1263.90825965 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400446.69665656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.83738707 PAW double counting = 61161.52973437 -59533.34105123 entropy T*S EENTRO = -0.02267902 eigenvalues EBANDS = -2183.03810834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.79016609 eV energy without entropy = -398.76748707 energy(sigma->0) = -398.78260642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) : 0.6736765E+01 (-0.2501896E+01) number of electron 674.0000009 magnetization 56.9072020 augmentation part 199.3289836 magnetization 41.0278274 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.643125 electrons x Angstroem Tr[quadrupol] -14424.448447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012100 eV added-field ion interaction -26.676784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46582E+01 rms(broyden)= 0.46579E+01 rms(prec ) = 0.59140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6768 2.1481 0.7377 0.4231 0.4231 0.1290 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.96334155 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400694.51868427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70644794 PAW double counting = 61614.26578960 -59987.33031131 entropy T*S EENTRO = -0.00724923 eigenvalues EBANDS = -1993.16568288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.05340064 eV energy without entropy = -392.04615141 energy(sigma->0) = -392.05098423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9973 total energy-change (2. order) : 0.1551282E+02 (-0.7940837E+00) number of electron 674.0000009 magnetization 55.9165121 augmentation part 200.3959810 magnetization 39.8430145 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.074823 electrons x Angstroem Tr[quadrupol] -14416.467516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction 3.326894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29930E+01 rms(broyden)= 0.29921E+01 rms(prec ) = 0.38115E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6382 2.0801 0.6194 0.6194 0.3837 0.3837 0.1278 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.97895526 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400501.30971591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90716272 PAW double counting = 62370.05067936 -60752.49837846 entropy T*S EENTRO = 0.00954641 eigenvalues EBANDS = -2190.71178091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.54058356 eV energy without entropy = -376.55012997 energy(sigma->0) = -376.54376570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.7083730E+00 (-0.3255587E+00) number of electron 674.0000009 magnetization 55.3055084 augmentation part 200.8263298 magnetization 39.3400955 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.282035 electrons x Angstroem Tr[quadrupol] -14411.387205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002327 eV added-field ion interaction 9.174338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24579E+01 rms(broyden)= 0.24578E+01 rms(prec ) = 0.31800E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5958 2.0924 0.5617 0.4677 0.4677 0.4163 0.4163 0.1281 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.82423651 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400385.22784621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.47832895 PAW double counting = 62187.19083693 -60568.65290951 entropy T*S EENTRO = -0.00096250 eigenvalues EBANDS = -2311.47684275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.83221060 eV energy without entropy = -375.83124810 energy(sigma->0) = -375.83188977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10110 total energy-change (2. order) : 0.1485514E+01 (-0.1292604E+00) number of electron 674.0000009 magnetization 53.9461063 augmentation part 200.9143544 magnetization 38.1895068 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.306833 electrons x Angstroem Tr[quadrupol] -14408.418086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002754 eV added-field ion interaction 8.150052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16632E+01 rms(broyden)= 0.16632E+01 rms(prec ) = 0.20306E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6155 2.1306 0.7060 0.7060 0.6101 0.4159 0.4159 0.1280 0.2329 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.79952356 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400327.92079756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.99394022 PAW double counting = 62190.74237994 -60572.29602897 entropy T*S EENTRO = -0.01317375 eigenvalues EBANDS = -2364.68548797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.34669657 eV energy without entropy = -374.33352282 energy(sigma->0) = -374.34230532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10449 total energy-change (2. order) :-0.2420848E+01 (-0.1230968E+00) number of electron 674.0000009 magnetization 52.2126429 augmentation part 201.0327026 magnetization 36.4537228 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.384490 electrons x Angstroem Tr[quadrupol] -14403.254765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004325 eV added-field ion interaction 9.065593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11804E+01 rms(broyden)= 0.11803E+01 rms(prec ) = 0.12562E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6211 2.1099 0.8655 0.8655 0.5402 0.5402 0.3643 0.3643 0.1280 0.2355 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.71349393 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400224.96313260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.06479755 PAW double counting = 62262.37673953 -60644.69639984 entropy T*S EENTRO = -0.00713893 eigenvalues EBANDS = -2467.28885245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.76754485 eV energy without entropy = -376.76040592 energy(sigma->0) = -376.76516521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.4975775E+01 (-0.1032372E+00) number of electron 674.0000009 magnetization 49.3809335 augmentation part 201.0405865 magnetization 33.9128006 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.489807 electrons x Angstroem Tr[quadrupol] -14401.405927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007019 eV added-field ion interaction 27.624151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12950E+01 rms(broyden)= 0.12949E+01 rms(prec ) = 0.15426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6468 1.9610 1.0889 1.0889 0.6682 0.6682 0.3693 0.3693 0.3463 0.1280 0.2413 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.26935819 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400183.91727011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.10208191 PAW double counting = 62219.05060800 -60600.24044198 entropy T*S EENTRO = -0.01138635 eigenvalues EBANDS = -2530.02921770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.74332007 eV energy without entropy = -381.73193372 energy(sigma->0) = -381.73952462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11306 total energy-change (2. order) :-0.5445470E+01 (-0.1905405E+00) number of electron 674.0000009 magnetization 46.9253118 augmentation part 200.6651565 magnetization 32.0857903 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.603765 electrons x Angstroem Tr[quadrupol] -14401.757159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010664 eV added-field ion interaction 39.455376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99712E+00 rms(broyden)= 0.99710E+00 rms(prec ) = 0.11069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6669 1.7738 1.7738 0.9708 0.6934 0.6934 0.5753 0.3683 0.3683 0.1280 0.2479 0.2261 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.09693744 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400200.88700689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.90205931 PAW double counting = 62083.26279681 -60461.30681382 entropy T*S EENTRO = -0.00301593 eigenvalues EBANDS = -2530.28669496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.18879007 eV energy without entropy = -387.18577414 energy(sigma->0) = -387.18778476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10749 total energy-change (2. order) :-0.3800058E+01 (-0.1003739E+00) number of electron 674.0000009 magnetization 44.7164022 augmentation part 200.5025955 magnetization 30.2967261 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.711697 electrons x Angstroem Tr[quadrupol] -14401.870079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014818 eV added-field ion interaction 50.755501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68151E+00 rms(broyden)= 0.68148E+00 rms(prec ) = 0.71950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6706 1.9467 1.9467 0.6719 0.6719 0.7881 0.7881 0.3795 0.3795 0.3590 0.1280 0.2381 0.2381 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.39290805 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400203.51462772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.30150294 PAW double counting = 62057.72424562 -60434.71912457 entropy T*S EENTRO = -0.00921864 eigenvalues EBANDS = -2541.19748153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.98884788 eV energy without entropy = -390.97962925 energy(sigma->0) = -390.98577500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10515 total energy-change (2. order) :-0.3214354E+01 (-0.5217507E-01) number of electron 674.0000009 magnetization 41.6042890 augmentation part 200.4934645 magnetization 27.8159603 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.769191 electrons x Angstroem Tr[quadrupol] -14400.980367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017309 eV added-field ion interaction 52.560763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66326E+00 rms(broyden)= 0.66325E+00 rms(prec ) = 0.74229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7084 2.1163 2.1163 0.8851 0.8851 0.7086 0.7086 0.6371 0.3838 0.3838 0.1280 0.3143 0.2414 0.2263 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.19567946 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400187.66445766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.99997937 PAW double counting = 62088.02115492 -60465.30066990 entropy T*S EENTRO = -0.01282450 eigenvalues EBANDS = -2559.47501111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.20320145 eV energy without entropy = -394.19037695 energy(sigma->0) = -394.19892662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11493 total energy-change (2. order) :-0.3568645E+01 (-0.9942276E-01) number of electron 674.0000009 magnetization 38.1689323 augmentation part 200.4924492 magnetization 25.4488400 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.768173 electrons x Angstroem Tr[quadrupol] -14400.489063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017263 eV added-field ion interaction 52.491194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76442E+00 rms(broyden)= 0.76441E+00 rms(prec ) = 0.91109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7302 2.2907 2.2907 1.0711 1.0711 0.6966 0.6966 0.6322 0.3769 0.3769 0.3815 0.1280 0.2959 0.2363 0.2257 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.12615591 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400177.90458356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.61442468 PAW double counting = 62091.14435750 -60468.68999813 entropy T*S EENTRO = -0.01528394 eigenvalues EBANDS = -2570.07986712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.77184669 eV energy without entropy = -397.75656275 energy(sigma->0) = -397.76675204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11959 total energy-change (2. order) :-0.2958228E+01 (-0.1131470E+00) number of electron 674.0000009 magnetization 35.1103798 augmentation part 200.4254384 magnetization 23.7028648 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.741898 electrons x Angstroem Tr[quadrupol] -14400.685301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016102 eV added-field ion interaction 46.268688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75825E+00 rms(broyden)= 0.75824E+00 rms(prec ) = 0.90632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7503 2.4879 2.4879 1.2166 1.2166 0.6726 0.6726 0.5900 0.5900 0.3770 0.3770 0.1280 0.3241 0.1830 0.2342 0.2342 0.2139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.90481121 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400187.43378586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.63151907 PAW double counting = 62058.62838158 -60436.09127289 entropy T*S EENTRO = -0.01622873 eigenvalues EBANDS = -2555.38644715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.73007481 eV energy without entropy = -400.71384608 energy(sigma->0) = -400.72466523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11707 total energy-change (2. order) :-0.2520794E+01 (-0.8185930E-01) number of electron 674.0000009 magnetization 29.0912581 augmentation part 200.3149744 magnetization 18.8485925 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.658372 electrons x Angstroem Tr[quadrupol] -14401.598270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012681 eV added-field ion interaction 39.095244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65670E+00 rms(broyden)= 0.65669E+00 rms(prec ) = 0.78282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8343 3.8353 2.4351 1.3818 1.3818 0.6773 0.6773 0.6840 0.6840 0.3790 0.3790 0.4022 0.1280 0.2945 0.2407 0.2259 0.1830 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.73478911 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400209.48791832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.74035603 PAW double counting = 61992.58501675 -60369.63922267 entropy T*S EENTRO = -0.01765158 eigenvalues EBANDS = -2527.19918597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.25086869 eV energy without entropy = -403.23321711 energy(sigma->0) = -403.24498483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13072 total energy-change (2. order) :-0.4358214E+01 (-0.2196816E+00) number of electron 674.0000009 magnetization 26.0108288 augmentation part 200.0776758 magnetization 18.2125926 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.399587 electrons x Angstroem Tr[quadrupol] -14403.892226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004671 eV added-field ion interaction 18.959269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63330E+00 rms(broyden)= 0.63329E+00 rms(prec ) = 0.75616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8533 4.5126 2.5010 1.4231 1.4231 0.6830 0.6830 0.6729 0.6729 0.4917 0.3790 0.3790 0.1280 0.2945 0.2788 0.2310 0.2310 0.1829 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.60682329 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400262.81088678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.44384995 PAW double counting = 61846.93305898 -60223.12826537 entropy T*S EENTRO = -0.02255816 eigenvalues EBANDS = -2455.66405249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.60908261 eV energy without entropy = -407.58652446 energy(sigma->0) = -407.60156323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11715 total energy-change (2. order) :-0.2011086E+01 (-0.5633975E-01) number of electron 674.0000009 magnetization 24.8945783 augmentation part 199.9737774 magnetization 18.5322531 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.214802 electrons x Angstroem Tr[quadrupol] -14405.489272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001350 eV added-field ion interaction 8.909985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62528E+00 rms(broyden)= 0.62527E+00 rms(prec ) = 0.75286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8093 4.5172 2.5034 1.4238 1.4238 0.6831 0.6831 0.6720 0.6720 0.4920 0.3790 0.3790 0.1280 0.2933 0.2791 0.2309 0.2309 0.1829 0.1930 0.0111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.56086036 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400294.28949272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.82222053 PAW double counting = 61767.96451911 -60143.79853396 entropy T*S EENTRO = -0.02211300 eigenvalues EBANDS = -2414.89057655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62016827 eV energy without entropy = -409.59805527 energy(sigma->0) = -409.61279727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10643 total energy-change (2. order) :-0.5089123E+00 (-0.8997061E-02) number of electron 674.0000009 magnetization 24.1829059 augmentation part 199.9507605 magnetization 18.3334471 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.175610 electrons x Angstroem Tr[quadrupol] -14406.644799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000902 eV added-field ion interaction 14.095693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58269E+00 rms(broyden)= 0.58269E+00 rms(prec ) = 0.69021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7877 4.5035 2.4959 1.4205 1.4205 0.6833 0.6833 0.6745 0.6745 0.2361 0.5059 0.3791 0.3791 0.1280 0.2912 0.2912 0.2311 0.2311 0.1828 0.1947 0.1483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.74701600 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400307.00642316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.37867163 PAW double counting = 61740.37319196 -60116.12946166 entropy T*S EENTRO = -0.02340082 eigenvalues EBANDS = -2407.50162248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12908057 eV energy without entropy = -410.10567974 energy(sigma->0) = -410.12128029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10634 total energy-change (2. order) :-0.4227584E+00 (-0.3593439E-02) number of electron 674.0000009 magnetization 23.1971673 augmentation part 199.9406846 magnetization 17.7049473 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.162400 electrons x Angstroem Tr[quadrupol] -14407.265302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000772 eV added-field ion interaction 16.427115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57056E+00 rms(broyden)= 0.57056E+00 rms(prec ) = 0.66562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7820 4.4808 2.4850 1.4145 1.4145 0.6600 0.6844 0.6844 0.6736 0.6736 0.5277 0.3793 0.3793 0.1280 0.2890 0.2890 0.2299 0.2299 0.1829 0.1927 0.2121 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.07856899 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400314.18286029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.98506741 PAW double counting = 61726.18108132 -60101.92996190 entropy T*S EENTRO = -0.02307192 eigenvalues EBANDS = -2402.69361049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55183892 eV energy without entropy = -410.52876700 energy(sigma->0) = -410.54414828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10994 total energy-change (2. order) :-0.5053576E+00 (-0.3846421E-02) number of electron 674.0000009 magnetization 24.3642071 augmentation part 199.9294971 magnetization 19.3601657 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.059096 electrons x Angstroem Tr[quadrupol] -14407.371570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 4.038203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62015E+00 rms(broyden)= 0.62015E+00 rms(prec ) = 0.74528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8129 4.4181 2.4475 1.6572 1.3967 1.3967 0.6881 0.6881 0.6607 0.6607 0.4993 0.4993 0.3776 0.3776 0.4303 0.1280 0.2994 0.2569 0.2345 0.2289 0.1829 0.1919 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.69032637 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400322.14470956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.57845962 PAW double counting = 61708.65350856 -60084.40856562 entropy T*S EENTRO = -0.01906159 eigenvalues EBANDS = -2382.44010227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05719653 eV energy without entropy = -411.03813494 energy(sigma->0) = -411.05084267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) : 0.6035608E+00 (-0.2717582E-02) number of electron 674.0000009 magnetization 27.2271618 augmentation part 199.9484519 magnetization 21.6103773 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.141399 electrons x Angstroem Tr[quadrupol] -14406.980931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000585 eV added-field ion interaction 13.459051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62300E+00 rms(broyden)= 0.62300E+00 rms(prec ) = 0.75203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 4.6005 3.4959 2.4529 1.3911 1.3911 0.8018 0.8018 0.6833 0.6833 0.6668 0.6668 0.4792 0.3786 0.3786 0.1280 0.3140 0.3140 0.2434 0.2434 0.2256 0.1830 0.1912 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.11069189 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400311.79758773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.15870643 PAW double counting = 61727.58218443 -60103.38536214 entropy T*S EENTRO = -0.02093041 eigenvalues EBANDS = -2402.13428612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45363570 eV energy without entropy = -410.43270529 energy(sigma->0) = -410.44665890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13355 total energy-change (2. order) : 0.5457466E+00 (-0.1285752E-01) number of electron 674.0000009 magnetization 31.2012554 augmentation part 199.9899259 magnetization 24.0589843 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.223180 electrons x Angstroem Tr[quadrupol] -14405.522608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001457 eV added-field ion interaction 23.906977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75557E+00 rms(broyden)= 0.75557E+00 rms(prec ) = 0.96431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0520 6.5171 5.1211 2.5179 1.4144 1.4144 0.9790 0.9790 0.6796 0.6796 0.6520 0.6520 0.5790 0.3785 0.3785 0.1280 0.3224 0.3224 0.2786 0.2458 0.2387 0.2265 0.1830 0.1913 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.55774569 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400288.92806287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.98316525 PAW double counting = 61747.42744859 -60123.30319218 entropy T*S EENTRO = -0.02137179 eigenvalues EBANDS = -2435.65656979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90788913 eV energy without entropy = -409.88651735 energy(sigma->0) = -409.90076520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14251 total energy-change (2. order) : 0.1125183E+01 (-0.1516266E-01) number of electron 674.0000009 magnetization 33.1459590 augmentation part 200.0034583 magnetization 24.0137657 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.236850 electrons x Angstroem Tr[quadrupol] -14403.693230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001641 eV added-field ion interaction 16.891217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84864E+00 rms(broyden)= 0.84863E+00 rms(prec ) = 0.11060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0788 7.9837 5.0999 2.5400 1.4245 1.4245 0.9972 0.9972 0.6790 0.6790 0.6643 0.6643 0.5757 0.3785 0.3785 0.3275 0.3275 0.1280 0.2906 0.2488 0.2380 0.2266 0.1829 0.1915 0.1688 0.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.54180138 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400271.98093465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.60429871 PAW double counting = 61765.23744078 -60141.08292640 entropy T*S EENTRO = -0.01810444 eigenvalues EBANDS = -2446.11722920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.78270584 eV energy without entropy = -408.76460140 energy(sigma->0) = -408.77667103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11233 total energy-change (2. order) : 0.4648496E+00 (-0.2757885E-02) number of electron 674.0000009 magnetization 22.2907076 augmentation part 199.9935962 magnetization 12.5085028 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.269062 electrons x Angstroem Tr[quadrupol] -14402.918521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002118 eV added-field ion interaction 14.371800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84339E+00 rms(broyden)= 0.84339E+00 rms(prec ) = 0.10887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9648 6.6487 2.9332 2.4157 1.5913 1.4220 1.4220 1.0284 1.0284 0.6806 0.6806 0.6736 0.6157 0.6157 0.3784 0.3784 0.3468 0.3468 0.1280 0.2997 0.2457 0.2409 0.2264 0.1830 0.1904 0.1956 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.02190758 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400265.38467263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.18328965 PAW double counting = 61780.66214505 -60156.47270026 entropy T*S EENTRO = -0.01151206 eigenvalues EBANDS = -2450.34926151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31785620 eV energy without entropy = -408.30634415 energy(sigma->0) = -408.31401885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16142 total energy-change (2. order) :-0.2965345E+01 (-0.9340915E-01) number of electron 674.0000009 magnetization 15.5080695 augmentation part 199.9547950 magnetization 10.4897559 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.138350 electrons x Angstroem Tr[quadrupol] -14407.260414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000560 eV added-field ion interaction -4.500411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10361E+01 rms(broyden)= 0.10361E+01 rms(prec ) = 0.13391E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0382 7.4803 3.1522 3.1522 2.4119 1.4221 1.4221 1.0637 1.0637 0.6804 0.6804 0.6485 0.5888 0.5888 0.3784 0.3784 0.4221 0.3766 0.1280 0.3007 0.2662 0.2403 0.2403 0.2261 0.1912 0.1830 0.1688 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15125439 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400326.08932962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.25410886 PAW double counting = 61664.62029826 -60040.49134897 entropy T*S EENTRO = -0.00290599 eigenvalues EBANDS = -2370.75822623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28320134 eV energy without entropy = -411.28029535 energy(sigma->0) = -411.28223267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15042 total energy-change (2. order) :-0.3359112E+00 (-0.2716594E-01) number of electron 674.0000009 magnetization 3.0002067 augmentation part 199.8795969 magnetization 0.1764708 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.344197 electrons x Angstroem Tr[quadrupol] -14410.544686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003466 eV added-field ion interaction -6.061635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82433E+00 rms(broyden)= 0.82431E+00 rms(prec ) = 0.10518E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1809 11.0697 3.7227 3.7227 2.3286 1.4381 1.4381 1.0211 1.0211 0.6805 0.6805 0.6436 0.6436 0.4911 0.4911 0.3785 0.3785 0.4331 0.1280 0.3177 0.3177 0.2834 0.2423 0.2423 0.2263 0.1916 0.1683 0.1829 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.58712496 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400371.99349782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70370548 PAW double counting = 61594.30797242 -59969.94635268 entropy T*S EENTRO = -0.00659876 eigenvalues EBANDS = -2323.30441413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.61911256 eV energy without entropy = -411.61251380 energy(sigma->0) = -411.61691297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16174 total energy-change (2. order) :-0.2210535E+01 (-0.6695973E-01) number of electron 674.0000009 magnetization 4.7966175 augmentation part 199.4626493 magnetization 3.9622377 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.625495 electrons x Angstroem Tr[quadrupol] -14416.015548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011446 eV added-field ion interaction -12.881804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74236E+00 rms(broyden)= 0.74134E+00 rms(prec ) = 0.90276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1441 11.3405 3.5728 3.5728 2.3358 1.4622 1.4622 0.9598 0.9598 0.6800 0.6800 0.6904 0.5928 0.5928 0.4077 0.4077 0.3778 0.3778 0.3364 0.3364 0.1280 0.2887 0.2451 0.2395 0.2265 0.1830 0.1944 0.1892 0.1680 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.75897581 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400440.19348155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40236148 PAW double counting = 61499.72394984 -59875.20517793 entropy T*S EENTRO = 0.00873866 eigenvalues EBANDS = -2248.35796231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82964804 eV energy without entropy = -413.83838670 energy(sigma->0) = -413.83256093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12089 total energy-change (2. order) :-0.3194252E+00 (-0.5862605E-02) number of electron 674.0000009 magnetization 3.1691894 augmentation part 199.9027836 magnetization 2.5319286 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.512490 electrons x Angstroem Tr[quadrupol] -14414.760206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007684 eV added-field ion interaction -10.554522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48007E+00 rms(broyden)= 0.47914E+00 rms(prec ) = 0.55565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 13.0570 3.3231 3.3231 2.1923 1.5223 1.5223 0.8459 0.8459 0.6791 0.6791 0.7369 0.7369 0.6064 0.5223 0.5223 0.3784 0.3784 0.3655 0.3655 0.1280 0.3010 0.2631 0.2417 0.2417 0.2266 0.1919 0.1919 0.1829 0.1680 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.09001985 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400412.68000174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98310576 PAW double counting = 61498.08969325 -59873.57281319 entropy T*S EENTRO = 0.00533789 eigenvalues EBANDS = -2278.09736302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14907323 eV energy without entropy = -414.15441112 energy(sigma->0) = -414.15085253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12574 total energy-change (2. order) :-0.5837750E+00 (-0.6273469E-02) number of electron 674.0000009 magnetization 4.4757531 augmentation part 199.8011448 magnetization 4.0921702 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.593412 electrons x Angstroem Tr[quadrupol] -14416.592778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010302 eV added-field ion interaction -12.221070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38445E+00 rms(broyden)= 0.38442E+00 rms(prec ) = 0.42288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 13.5571 3.3834 3.3834 2.0292 1.6619 1.6619 0.9652 0.9652 0.9165 0.9165 0.6813 0.6813 0.6250 0.5594 0.5594 0.5155 0.3785 0.3785 0.3702 0.3080 0.3080 0.1280 0.2459 0.2459 0.2284 0.2284 0.2012 0.1912 0.1682 0.1829 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.42085344 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400440.34546669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31309557 PAW double counting = 61548.17135004 -59924.27223082 entropy T*S EENTRO = 0.00368939 eigenvalues EBANDS = -2248.05708714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73284825 eV energy without entropy = -414.73653764 energy(sigma->0) = -414.73407804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13481 total energy-change (2. order) :-0.9914630E+00 (-0.8582301E-02) number of electron 674.0000009 magnetization 5.3976278 augmentation part 199.4082110 magnetization 4.4927151 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.612920 electrons x Angstroem Tr[quadrupol] -14416.516483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010990 eV added-field ion interaction -36.396241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61219E+00 rms(broyden)= 0.61123E+00 rms(prec ) = 0.70700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 14.2884 3.4796 3.4796 1.9824 1.7063 1.7063 1.0021 1.0021 0.9766 0.9766 0.6808 0.6808 0.6194 0.5586 0.5586 0.5173 0.3785 0.3785 0.3720 0.3088 0.3088 0.1280 0.2514 0.2424 0.2424 0.2261 0.1966 0.1966 0.1915 0.1682 0.1829 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.24499448 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400451.95571036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34401555 PAW double counting = 61616.18214659 -59992.92214410 entropy T*S EENTRO = 0.01160514 eigenvalues EBANDS = -2211.66216656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72431129 eV energy without entropy = -415.73591643 energy(sigma->0) = -415.72817967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12867 total energy-change (2. order) :-0.1543835E+00 (-0.6878067E-02) number of electron 674.0000009 magnetization 1.0630787 augmentation part 199.9173270 magnetization 0.3849947 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.532387 electrons x Angstroem Tr[quadrupol] -14415.581549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008292 eV added-field ion interaction -41.144696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32084E+00 rms(broyden)= 0.31884E+00 rms(prec ) = 0.37717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 17.2615 3.3158 3.3158 1.8216 1.8043 1.8043 1.1441 1.1441 0.9867 0.9867 0.6799 0.6799 0.5787 0.5787 0.5465 0.5465 0.5494 0.3784 0.3784 0.3571 0.1280 0.3029 0.3029 0.2437 0.2437 0.2278 0.2278 0.1916 0.1682 0.1829 0.1816 0.1810 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.49923792 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400432.43413435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07645734 PAW double counting = 61629.10545200 -60006.12932483 entropy T*S EENTRO = 0.00498168 eigenvalues EBANDS = -2226.03431257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87869484 eV energy without entropy = -415.88367652 energy(sigma->0) = -415.88035540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12590 total energy-change (2. order) :-0.3507697E+00 (-0.7048627E-02) number of electron 674.0000009 magnetization 0.6527551 augmentation part 199.9760536 magnetization 0.8206009 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.640564 electrons x Angstroem Tr[quadrupol] -14416.507950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012004 eV added-field ion interaction -53.327395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29679E+00 rms(broyden)= 0.29673E+00 rms(prec ) = 0.35052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 19.0178 3.2690 3.2690 2.0190 2.0190 1.6407 1.3036 1.3036 1.0244 1.0244 0.6806 0.6806 0.6573 0.6504 0.6504 0.5193 0.5193 0.3785 0.3785 0.3572 0.3572 0.2981 0.2981 0.1280 0.2434 0.2434 0.2252 0.1951 0.1951 0.1681 0.1946 0.1946 0.1830 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.31282589 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400436.31405887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58311375 PAW double counting = 61607.86555656 -59985.21752092 entropy T*S EENTRO = 0.00558032 eigenvalues EBANDS = -2209.49790926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22946457 eV energy without entropy = -416.23504489 energy(sigma->0) = -416.23132467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11635 total energy-change (2. order) :-0.2944163E+00 (-0.3373213E-02) number of electron 674.0000009 magnetization 1.5859260 augmentation part 200.0313162 magnetization 1.8079449 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.648074 electrons x Angstroem Tr[quadrupol] -14416.096404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012287 eV added-field ion interaction -55.886169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24397E+00 rms(broyden)= 0.24395E+00 rms(prec ) = 0.28212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 19.3305 3.3331 3.3331 2.1854 2.1854 1.5374 1.3939 1.3939 0.9893 0.9893 0.6810 0.6810 0.7161 0.6531 0.6531 0.5220 0.5220 0.3785 0.3785 0.3976 0.3659 0.3017 0.3017 0.1280 0.2442 0.2442 0.2324 0.2254 0.1994 0.1994 0.1682 0.1907 0.1840 0.1833 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.75376963 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400419.57943296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13248958 PAW double counting = 61625.54262631 -60003.22527889 entropy T*S EENTRO = 0.00514269 eigenvalues EBANDS = -2223.18614522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52388090 eV energy without entropy = -416.52902359 energy(sigma->0) = -416.52559513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.2468671E+00 (-0.2179815E-02) number of electron 674.0000009 magnetization 2.3211674 augmentation part 200.0592220 magnetization 2.3503872 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.617729 electrons x Angstroem Tr[quadrupol] -14415.466371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011163 eV added-field ion interaction -53.269416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18404E+00 rms(broyden)= 0.18403E+00 rms(prec ) = 0.21560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 19.3396 3.3835 3.3835 2.2799 2.2799 1.4569 1.4569 1.4423 0.9658 0.9658 0.6815 0.6815 0.6994 0.6994 0.6398 0.5518 0.5518 0.4676 0.3785 0.3785 0.3643 0.3643 0.2996 0.2996 0.1280 0.2439 0.2439 0.2254 0.2254 0.1894 0.1894 0.1917 0.1827 0.1827 0.1680 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.37164645 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400400.35571538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77108836 PAW double counting = 61655.25477743 -60033.19181895 entropy T*S EENTRO = 0.00262430 eigenvalues EBANDS = -2244.65629818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77074801 eV energy without entropy = -416.77337231 energy(sigma->0) = -416.77162278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10483 total energy-change (2. order) :-0.4154441E-01 (-0.8903926E-03) number of electron 674.0000009 magnetization 2.1716013 augmentation part 200.0714788 magnetization 2.0388035 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.582302 electrons x Angstroem Tr[quadrupol] -14415.027214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009920 eV added-field ion interaction -48.477055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17085E+00 rms(broyden)= 0.17085E+00 rms(prec ) = 0.20096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 19.7419 3.3314 3.3314 2.3238 2.3238 1.5023 1.5023 1.3923 0.9661 0.9661 0.6811 0.6811 0.7535 0.7535 0.5791 0.5791 0.5406 0.4605 0.4605 0.3784 0.3784 0.3759 0.1280 0.3009 0.2902 0.2902 0.2446 0.2446 0.2239 0.2201 0.1883 0.1883 0.1917 0.1829 0.1805 0.1683 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.16525021 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400385.59351641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67081685 PAW double counting = 61673.63398257 -60051.67666236 entropy T*S EENTRO = 0.00235034 eigenvalues EBANDS = -2264.04746159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81229242 eV energy without entropy = -416.81464277 energy(sigma->0) = -416.81307587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10348 total energy-change (2. order) : 0.1081737E-01 (-0.4129314E-03) number of electron 674.0000009 magnetization 1.4317906 augmentation part 200.0828703 magnetization 1.3078385 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.560355 electrons x Angstroem Tr[quadrupol] -14414.780178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009186 eV added-field ion interaction -44.978042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15098E+00 rms(broyden)= 0.15098E+00 rms(prec ) = 0.18116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3025 20.9626 3.1584 3.1584 2.3850 2.3850 1.5669 1.5669 1.4164 1.0057 1.0057 0.9742 0.9742 0.6802 0.6802 0.6407 0.6407 0.5736 0.5239 0.5239 0.3785 0.3785 0.3821 0.3673 0.3001 0.3001 0.1280 0.2486 0.2419 0.2419 0.2244 0.2155 0.1884 0.1884 0.1918 0.1829 0.1805 0.1682 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.66499765 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400374.01740388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61937157 PAW double counting = 61680.54296137 -60058.63549047 entropy T*S EENTRO = 0.00220921 eigenvalues EBANDS = -2279.01106848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80147506 eV energy without entropy = -416.80368427 energy(sigma->0) = -416.80221146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11172 total energy-change (2. order) :-0.1027692E+00 (-0.8554878E-03) number of electron 674.0000009 magnetization 1.3754364 augmentation part 200.1174716 magnetization 1.3637103 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.526307 electrons x Angstroem Tr[quadrupol] -14414.201261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008104 eV added-field ion interaction -42.245073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12283E+00 rms(broyden)= 0.12283E+00 rms(prec ) = 0.14882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3006 21.2677 3.1160 3.1160 2.5145 2.5145 1.5053 1.5053 1.5148 1.1871 1.1871 0.9731 0.9731 0.6805 0.6805 0.6590 0.6590 0.5250 0.5250 0.5584 0.3785 0.3785 0.4269 0.3608 0.3608 0.2983 0.2983 0.1280 0.2439 0.2439 0.2415 0.2249 0.2144 0.1885 0.1885 0.1917 0.1830 0.1801 0.1682 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.39904876 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400352.95557077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40007597 PAW double counting = 61673.22136678 -60051.32179987 entropy T*S EENTRO = 0.00197196 eigenvalues EBANDS = -2302.68228503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90424423 eV energy without entropy = -416.90621619 energy(sigma->0) = -416.90490155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10775 total energy-change (2. order) :-0.1089470E+00 (-0.5285041E-03) number of electron 674.0000009 magnetization 2.0441012 augmentation part 200.1385464 magnetization 2.0090999 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.503659 electrons x Angstroem Tr[quadrupol] -14414.065217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007421 eV added-field ion interaction -26.902640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85161E-01 rms(broyden)= 0.85160E-01 rms(prec ) = 0.95570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 20.9354 3.1141 3.1141 2.5669 2.5669 1.6472 1.6472 1.4386 1.2686 1.2686 0.9888 0.9888 0.6807 0.6807 0.6917 0.6917 0.5698 0.5698 0.5314 0.5314 0.3785 0.3785 0.4211 0.3617 0.3269 0.2962 0.2962 0.1280 0.2432 0.2432 0.2394 0.2244 0.2169 0.1882 0.1882 0.1917 0.1829 0.1802 0.1682 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.74216467 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400330.90913504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19282216 PAW double counting = 61674.53695159 -60052.65946449 entropy T*S EENTRO = 0.00193811 eigenvalues EBANDS = -2339.95141624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01319127 eV energy without entropy = -417.01512938 energy(sigma->0) = -417.01383730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11323 total energy-change (2. order) :-0.1577554E+00 (-0.6895708E-03) number of electron 674.0000009 magnetization 2.2376650 augmentation part 200.1528003 magnetization 2.0260552 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.425439 electrons x Angstroem Tr[quadrupol] -14412.733314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005295 eV added-field ion interaction -25.263304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74756E-01 rms(broyden)= 0.74754E-01 rms(prec ) = 0.79615E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 20.9873 3.0895 3.0895 2.5817 2.5817 2.1197 2.1197 1.4201 1.2548 1.2548 0.9862 0.9862 0.6807 0.6807 0.7656 0.7656 0.5939 0.5939 0.5309 0.5309 0.5039 0.3785 0.3785 0.3773 0.3648 0.3077 0.2969 0.2969 0.1280 0.2433 0.2433 0.2390 0.2246 0.2159 0.1883 0.1883 0.1917 0.1829 0.1801 0.1682 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.38362601 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400303.13445370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94883477 PAW double counting = 61687.82588463 -60066.00857159 entropy T*S EENTRO = 0.00199014 eigenvalues EBANDS = -2369.22120488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17094666 eV energy without entropy = -417.17293680 energy(sigma->0) = -417.17161004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12052 total energy-change (2. order) :-0.1033651E+00 (-0.1031924E-02) number of electron 674.0000009 magnetization 1.5670958 augmentation part 200.1770854 magnetization 1.2547955 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.326406 electrons x Angstroem Tr[quadrupol] -14411.097491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003117 eV added-field ion interaction -18.408665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71648E-01 rms(broyden)= 0.71645E-01 rms(prec ) = 0.73954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 21.4637 3.0885 3.0885 2.9620 2.5537 2.5537 2.4786 1.4900 1.2818 1.2818 0.9846 0.9846 0.6806 0.6806 0.7814 0.7814 0.6381 0.6076 0.6076 0.5253 0.5253 0.4557 0.3785 0.3785 0.3587 0.3445 0.1280 0.2977 0.2977 0.2830 0.2434 0.2434 0.2377 0.2246 0.2160 0.1883 0.1883 0.1917 0.1829 0.1802 0.1682 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.24044361 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400263.25968383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72055689 PAW double counting = 61698.66831720 -60076.92472565 entropy T*S EENTRO = 0.00224268 eigenvalues EBANDS = -2415.75441066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27431179 eV energy without entropy = -417.27655447 energy(sigma->0) = -417.27505935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11596 total energy-change (2. order) :-0.3704248E-01 (-0.8116477E-03) number of electron 674.0000009 magnetization 0.9582620 augmentation part 200.2002958 magnetization 0.7364341 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.257698 electrons x Angstroem Tr[quadrupol] -14409.985752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001943 eV added-field ion interaction -12.227023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58318E-01 rms(broyden)= 0.58316E-01 rms(prec ) = 0.65750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 21.7065 4.6536 3.0974 3.0974 2.6536 2.6536 2.1718 1.4773 1.3390 1.3390 0.9820 0.9820 0.8291 0.8291 0.6807 0.6807 0.6888 0.6139 0.6139 0.5252 0.5252 0.5313 0.3785 0.3785 0.3863 0.3510 0.3360 0.1280 0.2978 0.2978 0.2626 0.2435 0.2435 0.2383 0.2246 0.2159 0.1883 0.1883 0.1917 0.1829 0.1802 0.1682 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.42325994 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400232.86324577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58323622 PAW double counting = 61700.83659375 -60079.15098142 entropy T*S EENTRO = 0.00151900 eigenvalues EBANDS = -2452.17468396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31135427 eV energy without entropy = -417.31287327 energy(sigma->0) = -417.31186060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11334 total energy-change (2. order) :-0.7810036E-02 (-0.6276235E-03) number of electron 674.0000009 magnetization 0.8092576 augmentation part 200.2159486 magnetization 0.6817748 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.195255 electrons x Angstroem Tr[quadrupol] -14408.994085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001115 eV added-field ion interaction -7.516607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47830E-01 rms(broyden)= 0.47828E-01 rms(prec ) = 0.53981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 21.7042 5.6799 3.0985 3.0985 2.6471 2.6471 2.1716 1.3805 1.3805 1.4018 0.9768 0.9768 0.8436 0.8436 0.8429 0.6807 0.6807 0.6224 0.6224 0.5280 0.5280 0.5560 0.4960 0.3785 0.3785 0.3594 0.3594 0.1280 0.2999 0.2999 0.3042 0.2559 0.2434 0.2434 0.2378 0.2246 0.2161 0.1883 0.1883 0.1917 0.1829 0.1802 0.1682 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.13450276 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400207.70975202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50597700 PAW double counting = 61707.97209025 -60086.35521316 entropy T*S EENTRO = 0.00096190 eigenvalues EBANDS = -2481.90067900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31916431 eV energy without entropy = -417.32012620 energy(sigma->0) = -417.31948494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.7981294E-01 (-0.3918903E-03) number of electron 674.0000009 magnetization 0.2001114 augmentation part 200.2204604 magnetization 0.0934020 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.160248 electrons x Angstroem Tr[quadrupol] -14408.434982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000751 eV added-field ion interaction -5.212715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39025E-01 rms(broyden)= 0.39023E-01 rms(prec ) = 0.41027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 22.1621 3.9389 3.0931 3.0931 2.6911 2.6911 1.5751 1.5751 0.9626 0.9626 0.8632 0.8632 0.7472 0.7472 0.4892 0.4892 0.5724 0.5724 0.5110 0.5110 0.3968 0.3968 0.3487 0.3487 0.1543 0.1543 0.3023 0.3023 0.2904 0.1647 0.1647 0.1825 0.1825 0.1830 0.1917 0.2499 0.2499 0.2295 0.2295 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.43875882 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400194.40964909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40729290 PAW double counting = 61715.51281054 -60093.93356073 entropy T*S EENTRO = 0.00098322 eigenvalues EBANDS = -2497.44856087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39897725 eV energy without entropy = -417.39996046 energy(sigma->0) = -417.39930498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12371 total energy-change (2. order) :-0.1490977E+00 (-0.9894229E-03) number of electron 674.0000009 magnetization 0.2202582 augmentation part 200.2060229 magnetization 0.2621433 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.215264 electrons x Angstroem Tr[quadrupol] -14409.101742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001356 eV added-field ion interaction -7.002337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39909E-01 rms(broyden)= 0.39906E-01 rms(prec ) = 0.52566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 22.0087 4.8923 3.0734 3.0734 2.6338 2.4338 1.5969 1.5969 1.3350 0.9582 0.9582 0.7988 0.7988 0.6719 0.6719 0.6207 0.4889 0.4889 0.5031 0.5031 0.4679 0.3930 0.3878 0.3417 0.3417 0.1539 0.1539 0.3005 0.3005 0.2770 0.1653 0.1653 0.1828 0.1828 0.1829 0.1918 0.2499 0.2468 0.2301 0.2301 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.64853267 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400210.30713041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32865808 PAW double counting = 61705.33195115 -60083.66753118 entropy T*S EENTRO = 0.00128702 eigenvalues EBANDS = -2479.91679023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54807493 eV energy without entropy = -417.54936195 energy(sigma->0) = -417.54850394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11329 total energy-change (2. order) :-0.4933653E-01 (-0.4449126E-03) number of electron 674.0000009 magnetization 0.2218579 augmentation part 200.2024826 magnetization 0.2421428 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.197944 electrons x Angstroem Tr[quadrupol] -14408.564566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001146 eV added-field ion interaction -6.438934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29484E-01 rms(broyden)= 0.29484E-01 rms(prec ) = 0.38734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 21.8679 6.3983 3.0717 3.0717 2.7408 2.0021 2.0021 1.5249 1.5249 0.9571 0.9571 0.8771 0.8771 0.7030 0.7030 0.4959 0.4959 0.5944 0.5379 0.5379 0.5084 0.4054 0.4054 0.1511 0.1511 0.3525 0.3383 0.3383 0.3006 0.3006 0.1650 0.1650 0.1818 0.1818 0.1829 0.1918 0.2702 0.2498 0.2455 0.2294 0.2329 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.21214499 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400200.61613769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28309666 PAW double counting = 61706.17687604 -60084.47689982 entropy T*S EENTRO = 0.00132500 eigenvalues EBANDS = -2490.21076461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59741146 eV energy without entropy = -417.59873646 energy(sigma->0) = -417.59785312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11425 total energy-change (2. order) :-0.4136445E-01 (-0.3128271E-03) number of electron 674.0000009 magnetization 0.1246052 augmentation part 200.1982952 magnetization 0.1201967 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.189209 electrons x Angstroem Tr[quadrupol] -14408.071201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001047 eV added-field ion interaction -6.154808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14926E-01 rms(broyden)= 0.14924E-01 rms(prec ) = 0.15491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 21.9294 7.8343 3.0692 3.0692 2.7300 2.0596 2.0596 1.5089 1.5089 0.9604 0.9604 1.0411 0.7556 0.7556 0.7708 0.4906 0.4906 0.6012 0.6012 0.5452 0.5452 0.4923 0.3898 0.3898 0.1519 0.1519 0.3452 0.3452 0.3134 0.2985 0.2985 0.1650 0.1650 0.1826 0.1826 0.1827 0.1918 0.2670 0.2501 0.2439 0.2294 0.2328 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.49637050 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400192.07778204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24267644 PAW double counting = 61706.70017871 -60084.97029195 entropy T*S EENTRO = 0.00102544 eigenvalues EBANDS = -2499.06390098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63877591 eV energy without entropy = -417.63980135 energy(sigma->0) = -417.63911772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10891 total energy-change (2. order) :-0.2866297E-01 (-0.1080406E-03) number of electron 674.0000009 magnetization -0.0318325 augmentation part 200.1983417 magnetization -0.0316265 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.185257 electrons x Angstroem Tr[quadrupol] -14407.788463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001004 eV added-field ion interaction -6.026239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13458E-01 rms(broyden)= 0.13457E-01 rms(prec ) = 0.15957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 22.1276 8.7034 3.0609 3.0609 2.7389 2.0828 2.0828 1.4557 1.4557 1.2014 0.9640 0.9640 0.8594 0.8594 0.6759 0.6551 0.6551 0.4992 0.4992 0.5519 0.5519 0.4995 0.4062 0.4062 0.3733 0.1529 0.1529 0.3538 0.3297 0.3118 0.2976 0.2976 0.1650 0.1650 0.1827 0.1827 0.1827 0.1919 0.2637 0.2498 0.2444 0.2295 0.2322 0.2359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.62498241 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400186.85459238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20877620 PAW double counting = 61706.69308765 -60084.95952498 entropy T*S EENTRO = 0.00114458 eigenvalues EBANDS = -2504.41426032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66743888 eV energy without entropy = -417.66858346 energy(sigma->0) = -417.66782041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10629 total energy-change (2. order) :-0.3471589E-01 (-0.4495610E-04) number of electron 674.0000009 magnetization -0.1963621 augmentation part 200.2006785 magnetization -0.1708325 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.186040 electrons x Angstroem Tr[quadrupol] -14407.675589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001013 eV added-field ion interaction -6.051703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11049E-01 rms(broyden)= 0.11049E-01 rms(prec ) = 0.12334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 19.4384 7.1833 2.7865 2.7865 2.6364 2.1499 2.1499 1.1622 1.1622 0.8621 0.8621 0.9733 0.8013 0.8013 0.6969 0.5501 0.5501 0.5899 0.5200 0.5200 0.4104 0.3805 0.1169 0.3496 0.3272 0.1412 0.3104 0.1663 0.1663 0.1807 0.1895 0.1908 0.2116 0.2895 0.2793 0.2644 0.2539 0.2492 0.2380 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.59951013 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400184.66547765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17024170 PAW double counting = 61706.64734336 -60084.92370248 entropy T*S EENTRO = 0.00109810 eigenvalues EBANDS = -2506.56411589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70215477 eV energy without entropy = -417.70325287 energy(sigma->0) = -417.70252080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4461514E-01 (-0.3789461E-04) number of electron 674.0000009 magnetization -0.2067721 augmentation part 200.2018397 magnetization -0.1530660 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.195457 electrons x Angstroem Tr[quadrupol] -14407.660396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001118 eV added-field ion interaction -6.358039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15412E-01 rms(broyden)= 0.15412E-01 rms(prec ) = 0.17127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 19.7252 7.3717 2.7936 2.7936 2.6245 2.2818 2.2818 1.2315 1.2315 0.8681 0.8681 0.8851 0.8851 0.8233 0.6902 0.5920 0.5920 0.6010 0.5167 0.5167 0.4095 0.1198 0.3838 0.3704 0.3475 0.1412 0.3221 0.3100 0.2898 0.1659 0.1659 0.1807 0.1900 0.1906 0.2110 0.2725 0.2583 0.2487 0.2487 0.2379 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.29306889 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400184.62185806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12831089 PAW double counting = 61705.19709379 -60083.47198859 entropy T*S EENTRO = 0.00118976 eigenvalues EBANDS = -2506.30553456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74676990 eV energy without entropy = -417.74795966 energy(sigma->0) = -417.74716649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9926 total energy-change (2. order) :-0.2283532E-01 (-0.1453978E-04) number of electron 674.0000009 magnetization -0.1152750 augmentation part 200.2014728 magnetization -0.0609855 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.196174 electrons x Angstroem Tr[quadrupol] -14407.290076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001126 eV added-field ion interaction -13.405055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11989E-01 rms(broyden)= 0.11989E-01 rms(prec ) = 0.12169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 19.8089 7.7907 2.8819 2.8819 2.5880 2.5880 2.1654 1.2878 1.2878 0.8857 0.8857 0.8961 0.8961 0.8021 0.6314 0.6314 0.6552 0.5422 0.5422 0.5712 0.5529 0.1112 0.4003 0.3820 0.3738 0.1414 0.3332 0.3200 0.3101 0.2889 0.1625 0.1685 0.1846 0.1846 0.1909 0.2112 0.2705 0.2515 0.2490 0.2453 0.2386 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.24604468 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400185.27117071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10860782 PAW double counting = 61705.66528607 -60083.94630999 entropy T*S EENTRO = 0.00116259 eigenvalues EBANDS = -2498.60617365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76960522 eV energy without entropy = -417.77076781 energy(sigma->0) = -417.76999275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10385 total energy-change (2. order) :-0.1663147E-01 (-0.1477667E-04) number of electron 674.0000009 magnetization -0.0060133 augmentation part 200.2006899 magnetization 0.0285001 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.204240 electrons x Angstroem Tr[quadrupol] -14407.110018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001220 eV added-field ion interaction -17.612468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77801E-02 rms(broyden)= 0.77799E-02 rms(prec ) = 0.88489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 19.6176 8.3942 2.8702 2.8702 2.6430 2.6430 2.2108 1.4296 1.4296 0.9693 0.9693 0.8551 0.8551 0.8799 0.7170 0.7170 0.5706 0.5706 0.5808 0.5377 0.5377 0.4819 0.1079 0.4141 0.4009 0.3518 0.1408 0.3204 0.3204 0.3065 0.2890 0.1638 0.1682 0.1833 0.1833 0.1910 0.2112 0.2703 0.2490 0.2490 0.2444 0.2391 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.03853706 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400186.14495420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09501841 PAW double counting = 61706.11422980 -60084.40010978 entropy T*S EENTRO = 0.00111039 eigenvalues EBANDS = -2493.52301634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78623669 eV energy without entropy = -417.78734708 energy(sigma->0) = -417.78660682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11124 total energy-change (2. order) :-0.1554659E-01 (-0.1823179E-04) number of electron 674.0000009 magnetization 0.0575052 augmentation part 200.1997952 magnetization 0.0652959 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.211866 electrons x Angstroem Tr[quadrupol] -14407.387103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001313 eV added-field ion interaction -13.213094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52143E-02 rms(broyden)= 0.52140E-02 rms(prec ) = 0.73754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 19.3334 9.4417 2.8431 2.8431 2.7875 2.5694 2.5694 1.6933 1.1461 1.1461 0.8461 0.8461 0.9457 0.9457 0.7767 0.7767 0.6052 0.6052 0.5719 0.5719 0.5372 0.5372 0.1083 0.3975 0.3975 0.3617 0.1401 0.3382 0.3259 0.3133 0.3014 0.2887 0.1640 0.1682 0.1833 0.1833 0.1910 0.2106 0.2701 0.2489 0.2489 0.2447 0.2389 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.43781861 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400187.23031195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08380729 PAW double counting = 61705.74857788 -60084.03179943 entropy T*S EENTRO = 0.00108559 eigenvalues EBANDS = -2496.84390923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80178329 eV energy without entropy = -417.80286888 energy(sigma->0) = -417.80214515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9353 total energy-change (2. order) :-0.5409394E-02 (-0.9081853E-05) number of electron 674.0000009 magnetization 0.0397850 augmentation part 200.1987983 magnetization 0.0305487 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.216273 electrons x Angstroem Tr[quadrupol] -14407.498988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001368 eV added-field ion interaction -11.552108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42936E-02 rms(broyden)= 0.42933E-02 rms(prec ) = 0.54109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 13.4292 9.1334 2.5614 2.5614 2.8235 2.6000 2.1090 1.8320 0.7955 0.7955 0.9385 0.9385 0.7896 0.7896 0.6512 0.5656 0.5656 0.5880 0.5880 0.0723 0.3998 0.3840 0.3840 0.3599 0.1411 0.3347 0.1642 0.1671 0.1912 0.1830 0.1830 0.3116 0.3058 0.2879 0.2699 0.2532 0.2494 0.2433 0.2383 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.09874929 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400187.88237419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08131918 PAW double counting = 61705.35475889 -60083.63155956 entropy T*S EENTRO = 0.00109103 eigenvalues EBANDS = -2497.86212530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80719268 eV energy without entropy = -417.80828371 energy(sigma->0) = -417.80755636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7534 total energy-change (2. order) :-0.1456230E-02 (-0.2556085E-05) number of electron 674.0000009 magnetization 0.0145854 augmentation part 200.1989642 magnetization 0.0071467 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.218840 electrons x Angstroem Tr[quadrupol] -14407.596522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001401 eV added-field ion interaction -10.383363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25778E-02 rms(broyden)= 0.25774E-02 rms(prec ) = 0.27294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2606 13.4287 9.6731 2.5752 2.5752 2.9276 2.7060 2.0440 1.8829 0.9692 0.9692 0.7953 0.7953 0.7724 0.7724 0.6606 0.5902 0.5902 0.6024 0.6024 0.0637 0.4218 0.3840 0.3840 0.3966 0.1411 0.3477 0.3320 0.3129 0.3093 0.1649 0.1665 0.1909 0.1841 0.1821 0.2777 0.2693 0.2530 0.2493 0.2433 0.2383 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.26746095 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400188.48892305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08043429 PAW double counting = 61704.88045280 -60083.15515842 entropy T*S EENTRO = 0.00111130 eigenvalues EBANDS = -2498.42697475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80864891 eV energy without entropy = -417.80976022 energy(sigma->0) = -417.80901935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6542 total energy-change (2. order) :-0.6561242E-03 (-0.1019224E-05) number of electron 674.0000009 magnetization 0.0102966 augmentation part 200.1991062 magnetization 0.0080078 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.220985 electrons x Angstroem Tr[quadrupol] -14407.654183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001429 eV added-field ion interaction -9.825791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14955E-02 rms(broyden)= 0.14951E-02 rms(prec ) = 0.17088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 13.4777 10.0853 2.5723 2.5723 3.0914 2.6366 2.2183 1.7228 1.4251 0.9949 0.7819 0.7819 0.7162 0.7162 0.7088 0.6521 0.6521 0.6085 0.6085 0.5568 0.0704 0.4025 0.4025 0.3979 0.1414 0.3530 0.3381 0.1638 0.1668 0.1909 0.1841 0.1821 0.3162 0.3119 0.2975 0.2692 0.2650 0.2532 0.2497 0.2357 0.2428 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.82500584 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400188.93139669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07991381 PAW double counting = 61704.73942371 -60083.01542554 entropy T*S EENTRO = 0.00111514 eigenvalues EBANDS = -2498.54088929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80930504 eV energy without entropy = -417.81042018 energy(sigma->0) = -417.80967675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6802 total energy-change (2. order) :-0.5443396E-03 (-0.1063740E-05) number of electron 674.0000009 magnetization 0.0197910 augmentation part 200.1993749 magnetization 0.0180551 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.223235 electrons x Angstroem Tr[quadrupol] -14407.685819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001458 eV added-field ion interaction -9.925828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19410E-02 rms(broyden)= 0.19408E-02 rms(prec ) = 0.26274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2701 13.3310 10.4969 2.5831 2.5831 3.1110 2.6432 2.2651 1.6881 1.6881 0.7785 0.7785 0.9712 0.8652 0.8652 0.8980 0.7064 0.6123 0.5630 0.5630 0.5598 0.4907 0.0706 0.3980 0.3980 0.3723 0.1424 0.3408 0.3349 0.1641 0.1669 0.1902 0.1850 0.1823 0.3171 0.3037 0.2841 0.2210 0.2691 0.2542 0.2519 0.2455 0.2429 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.72493921 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400189.57789035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07982964 PAW double counting = 61704.47219203 -60082.74829037 entropy T*S EENTRO = 0.00113487 eigenvalues EBANDS = -2497.79471238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80984938 eV energy without entropy = -417.81098425 energy(sigma->0) = -417.81022767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6523 total energy-change (2. order) :-0.2295025E-03 (-0.6163256E-06) number of electron 674.0000009 magnetization 0.0012819 augmentation part 200.1991514 magnetization -0.0023253 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.224393 electrons x Angstroem Tr[quadrupol] -14407.694220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001473 eV added-field ion interaction -9.977328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11480E-02 rms(broyden)= 0.11476E-02 rms(prec ) = 0.12967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 13.5911 10.3513 3.4221 2.6149 2.6149 2.6459 2.2950 1.8498 1.8498 1.0662 1.0178 0.7921 0.7921 0.8232 0.8232 0.7435 0.6223 0.6223 0.5766 0.5477 0.5197 0.0768 0.4696 0.3981 0.3981 0.1413 0.1637 0.1667 0.1902 0.1873 0.1810 0.3572 0.3461 0.3359 0.3175 0.3028 0.2213 0.2825 0.2691 0.2525 0.2509 0.2460 0.2420 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.67342404 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400189.85446859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08023293 PAW double counting = 61704.69275371 -60082.96994480 entropy T*S EENTRO = 0.00111666 eigenvalues EBANDS = -2497.46614080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81007888 eV energy without entropy = -417.81119554 energy(sigma->0) = -417.81045110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6360 total energy-change (2. order) :-0.3171791E-03 (-0.4159941E-06) number of electron 674.0000009 magnetization -0.0050643 augmentation part 200.1992055 magnetization -0.0050820 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.225933 electrons x Angstroem Tr[quadrupol] -14407.779243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001493 eV added-field ion interaction -8.697601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78594E-03 rms(broyden)= 0.78533E-03 rms(prec ) = 0.94389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 10.8829 7.8446 3.7309 2.5157 1.6825 1.6825 2.1537 1.9121 1.3828 1.3828 0.9813 0.7374 0.7374 0.8299 0.6918 0.5834 0.5834 0.5979 0.5366 0.5366 0.0803 0.1292 0.4068 0.3758 0.3758 0.1681 0.1681 0.1802 0.1880 0.3320 0.3241 0.3150 0.3036 0.2285 0.2830 0.2686 0.2376 0.2545 0.2450 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.95313127 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400190.23244186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08032142 PAW double counting = 61704.61352997 -60082.89128996 entropy T*S EENTRO = 0.00111420 eigenvalues EBANDS = -2498.36770907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81039606 eV energy without entropy = -417.81151026 energy(sigma->0) = -417.81076746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4362 total energy-change (2. order) :-0.1921280E-03 (-0.2616292E-06) number of electron 674.0000009 magnetization -0.0035733 augmentation part 200.1991891 magnetization -0.0023637 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.227095 electrons x Angstroem Tr[quadrupol] -14407.723828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001509 eV added-field ion interaction -10.097447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75324E-03 rms(broyden)= 0.75268E-03 rms(prec ) = 0.91014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1718 10.8912 7.8545 3.8592 2.5279 1.6777 1.6777 2.0416 2.0416 1.4018 1.4018 1.0280 0.8924 0.7508 0.7508 0.7580 0.5798 0.5798 0.5908 0.5908 0.5614 0.5614 0.0812 0.1263 0.3870 0.3870 0.3534 0.1681 0.1681 0.1802 0.1879 0.3252 0.3147 0.3057 0.2244 0.2876 0.2748 0.2689 0.2375 0.2441 0.2531 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.55326990 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400190.54047648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08057059 PAW double counting = 61704.55364036 -60082.83162183 entropy T*S EENTRO = 0.00111666 eigenvalues EBANDS = -2496.66003535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81058819 eV energy without entropy = -417.81170484 energy(sigma->0) = -417.81096041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3778 total energy-change (2. order) :-0.7168257E-04 (-0.1387195E-06) number of electron 674.0000009 magnetization 0.0000698 augmentation part 200.1991195 magnetization 0.0009195 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.227745 electrons x Angstroem Tr[quadrupol] -14407.628510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001517 eV added-field ion interaction -12.164885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56251E-03 rms(broyden)= 0.56177E-03 rms(prec ) = 0.65306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 10.8906 7.7714 4.0439 2.5221 1.7438 1.7438 2.0845 2.0845 1.5139 1.5139 1.0861 0.9207 0.7661 0.7661 0.7857 0.6813 0.5731 0.5731 0.5981 0.5360 0.5360 0.0795 0.4174 0.1251 0.3739 0.3739 0.3565 0.1680 0.1680 0.1800 0.1868 0.3245 0.3143 0.3021 0.2226 0.2866 0.2691 0.2691 0.2446 0.2526 0.2492 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.48582329 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400190.73048705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08085673 PAW double counting = 61704.54948732 -60082.82741067 entropy T*S EENTRO = 0.00111671 eigenvalues EBANDS = -2494.40299416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81065987 eV energy without entropy = -417.81177658 energy(sigma->0) = -417.81103211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3753 total energy-change (2. order) :-0.3483261E-04 (-0.9970275E-07) number of electron 674.0000009 magnetization -0.0011555 augmentation part 200.1990057 magnetization -0.0011127 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.228324 electrons x Angstroem Tr[quadrupol] -14407.600966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001525 eV added-field ion interaction -12.877026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47541E-03 rms(broyden)= 0.47454E-03 rms(prec ) = 0.56490E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1713 11.2543 7.9189 4.1034 2.3973 2.3973 1.7676 1.7676 1.7188 1.7188 1.5395 1.1185 1.0452 0.7793 0.7793 0.8174 0.6906 0.5715 0.5715 0.6026 0.5622 0.5125 0.4929 0.0767 0.3883 0.3883 0.1270 0.3623 0.1659 0.1743 0.1743 0.1810 0.1871 0.3265 0.3117 0.3117 0.2952 0.2281 0.2819 0.2690 0.2396 0.2486 0.2486 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.77367472 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400190.91927515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08121235 PAW double counting = 61704.57905584 -60082.85707742 entropy T*S EENTRO = 0.00111891 eigenvalues EBANDS = -2493.50235192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81069470 eV energy without entropy = -417.81181361 energy(sigma->0) = -417.81106767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) :-0.2172678E-04 (-0.8305123E-07) number of electron 674.0000009 magnetization -0.0022510 augmentation part 200.1989485 magnetization -0.0019292 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.228972 electrons x Angstroem Tr[quadrupol] -14407.574294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001534 eV added-field ion interaction -13.596761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38703E-03 rms(broyden)= 0.38596E-03 rms(prec ) = 0.45872E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1755 11.2515 7.8091 4.5331 2.4172 2.4172 1.8051 1.8051 1.7745 1.7745 1.3545 1.3545 1.0564 0.9047 0.7668 0.7668 0.7506 0.5727 0.5727 0.6448 0.5254 0.5254 0.5732 0.5558 0.0821 0.1172 0.3897 0.3897 0.3582 0.1670 0.1737 0.1737 0.1819 0.1860 0.3263 0.3129 0.3129 0.2253 0.2873 0.2709 0.2696 0.2527 0.2469 0.2472 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.05393042 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400191.11489196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08138220 PAW double counting = 61704.53601008 -60082.81410770 entropy T*S EENTRO = 0.00111719 eigenvalues EBANDS = -2492.58710463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81071643 eV energy without entropy = -417.81183362 energy(sigma->0) = -417.81108883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3757 total energy-change (2. order) :-0.6551461E-05 (-0.8554942E-07) number of electron 674.0000009 magnetization -0.0022510 augmentation part 200.1989485 magnetization -0.0019292 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.229656 electrons x Angstroem Tr[quadrupol] -14407.584002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001543 eV added-field ion interaction -13.637373 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.01330982 Ewald energy TEWEN = 350248.08231465 -Hartree energ DENC = -400191.35310639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08155508 PAW double counting = 61704.48344280 -60082.76163185 entropy T*S EENTRO = 0.00111830 eigenvalues EBANDS = -2492.30835871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81072298 eV energy without entropy = -417.81184128 energy(sigma->0) = -417.81109575 -------------------------------------------------------------------------------------------------------- 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 -73.7784 2 -73.7723 3 -73.7857 4 -73.7655 5 -73.7834 6 -73.7570 7 -73.7754 8 -73.7798 9 -73.7552 10 -73.7714 11 -73.7681 12 -73.7724 13 -73.7591 14 -73.7607 15 -73.7739 16 -73.7644 17 -74.2900 18 -74.2897 19 -74.2984 20 -74.2859 21 -74.2845 22 -74.2904 23 -74.2884 24 -74.2724 25 -74.2940 26 -74.3002 27 -74.2814 28 -74.2708 29 -74.3028 30 -74.2918 31 -74.2634 32 -74.2997 33 -74.3027 34 -74.2677 35 -74.3116 36 -74.2874 37 -74.2708 38 -74.2849 39 -74.2841 40 -74.2788 41 -74.2885 42 -74.3014 43 -74.3001 44 -74.2823 45 -74.2823 46 -74.2884 47 -74.2894 48 -74.2757 49 -73.9397 50 -73.7386 51 -73.9408 52 -73.7505 53 -73.7782 54 -73.7921 55 -73.7803 56 -73.7985 57 -73.7511 58 -73.7719 59 -73.7835 60 -73.7807 61 -73.8060 62 -73.7633 63 -73.8067 64 -73.7977 65 -40.8345 66 -40.8261 67 -39.9090 68 -40.2320 69 -77.4841 70 -76.8086 71 -76.6925 72 -76.7561 73 -94.9771 E-fermi : -0.1270 XC(G=0): -5.1713 alpha+bet : -5.4040 Fermi energy: -0.1269946912 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5524 1.00000 2 -21.9996 1.00000 3 -21.2117 1.00000 4 -21.1023 1.00000 5 -10.6361 1.00000 6 -9.7329 1.00000 7 -9.7117 1.00000 8 -9.0524 1.00000 9 -8.3588 1.00000 10 -7.8822 1.00000 11 -7.8766 1.00000 12 -7.8732 1.00000 13 -7.8705 1.00000 14 -7.8673 1.00000 15 -7.8627 1.00000 16 -7.3014 1.00000 17 -7.2308 1.00000 18 -7.1927 1.00000 19 -6.9464 1.00000 20 -6.9443 1.00000 21 -6.9405 1.00000 22 -6.8080 1.00000 23 -6.8029 1.00000 24 -6.8005 1.00000 25 -6.7985 1.00000 26 -6.7959 1.00000 27 -6.7895 1.00000 28 -6.7823 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) -37.62125 E6 (eV) : -19.8865 E8 (eV) : -17.7348 % 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 385960.87390385175.04014************ -287.10216 114.43295 159.07899 Hartree396189.97839395552.11400************ -150.63064 100.00217 168.68551 E(xc) -2989.97782 -2990.50623 -3009.95890 -0.52748 0.05478 -0.14846 Local ************************800241.64803 415.07622 -209.66876 -328.71661 n-local 305.68186 306.31336 239.13973 -0.71926 -0.70435 -0.38487 augment 3335.91909 3336.01562 3452.67721 0.85560 -0.58435 -0.11778 Kinetic 9845.83950 9849.57826 10183.84239 22.83765 -4.27386 1.62780 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.59828 -39.53200 -26.58497 0.00875 -0.01127 -0.03661 ------------------------------------------------------------------------------------- Total -68.04133 -67.67170 -3.01242 -0.20132 -0.75268 -0.01204 in kB -35.24929 -35.05779 -1.56061 -0.10430 -0.38993 -0.00624 external pressure = -23.96 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 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.134E+01 0.794E+00 0.286E+04 0.134E+01 -.771E+00 -.286E+04 0.761E-02 -.244E-01 -.981E+00 -.609E-03 0.920E-03 -.187E-02 -.270E+00 -.151E+01 0.287E+04 0.268E+00 0.152E+01 -.286E+04 0.551E-02 -.849E-02 -.992E+00 -.600E-03 0.517E-03 -.109E-02 -.620E-01 0.241E+00 0.286E+04 0.647E-01 -.218E+00 -.286E+04 -.374E-02 -.265E-01 -.102E+01 -.703E-03 0.694E-03 -.178E-02 -.391E+00 -.167E+01 0.287E+04 0.378E+00 0.167E+01 -.287E+04 0.122E-01 -.173E-04 -.107E+01 0.834E-03 0.110E-03 -.147E-02 -.108E+01 0.283E+00 0.286E+04 0.107E+01 -.310E+00 -.286E+04 0.456E-02 0.300E-01 -.102E+01 0.759E-03 -.736E-03 -.175E-02 -.280E+01 -.132E+01 0.286E+04 0.272E+01 0.128E+01 -.286E+04 0.892E-01 0.421E-01 -.105E+01 0.961E-03 -.783E-03 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0.604E+01 -.240E+01 0.834E-03 0.835E-03 0.252E-02 ----------------------------------------------------------------------------------------------- -.353E+02 0.825E+01 0.533E+01 0.426E-13 -.114E-12 0.136E-11 0.353E+02 -.824E+01 -.561E+01 0.105E-03 -.704E-02 0.274E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04511 6.38516 29.04897 0.003469 0.000195 0.008044 9.66077 8.78326 29.04492 0.002976 -0.001033 0.012659 8.27705 6.38618 29.05022 -0.001759 -0.003228 -0.004984 6.88932 8.78576 29.04178 -0.000155 0.003216 0.004634 12.43318 3.98289 0.00465 0.000797 0.001441 0.015453 11.04669 1.58496 29.04877 0.004381 -0.000811 0.000705 9.66205 3.98303 29.04502 0.000828 -0.002194 0.006396 2.73287 1.58585 0.00624 -0.001490 -0.003774 0.017678 15.20302 8.78691 29.04280 -0.001601 -0.004193 0.001811 13.81608 6.38408 29.05130 0.004618 0.000507 0.008918 12.43229 8.78421 29.04446 0.000094 -0.000395 0.008970 5.50322 6.38573 29.04912 -0.005167 -0.003615 -0.003234 8.27690 1.58186 29.04741 -0.005085 -0.002013 0.003430 6.88926 3.98251 29.04750 -0.001683 -0.002213 0.003626 5.50145 1.58193 0.00286 0.006600 -0.000162 0.013521 4.11522 3.98238 0.00329 0.002743 0.000396 0.020751 12.43211 7.17996 2.29243 0.008118 0.004053 -0.006953 11.04917 4.78196 2.29372 0.008113 0.000785 -0.006915 9.66314 7.18170 2.29839 -0.000778 -0.001068 -0.018097 13.82349 4.77839 2.31012 -0.001241 0.009380 -0.013283 11.04602 9.58147 2.29320 0.006282 0.003455 -0.004548 4.12060 2.38694 2.31742 0.001397 -0.002578 -0.014872 8.27980 9.58411 2.29007 -0.002240 0.008088 -0.005414 12.44697 2.38756 2.30921 0.003500 0.006253 -0.001866 8.27760 4.78009 2.28615 -0.007283 0.004436 -0.012513 6.89172 7.18397 2.28690 -0.004073 0.000576 -0.018441 5.50277 4.77996 2.29413 0.008872 0.008088 -0.011068 15.20340 7.17943 2.28675 0.006199 0.002955 -0.015098 9.66551 2.38227 2.29359 -0.000393 0.004137 -0.010589 13.81876 9.58529 2.29168 -0.000433 -0.002511 -0.008893 6.88427 2.38241 2.29306 0.001905 0.009808 -0.006449 16.59415 9.58978 2.28523 0.001431 -0.004959 -0.006489 5.49488 3.18412 4.56869 0.007024 0.000307 0.008655 4.12110 5.57967 4.56035 -0.003817 0.015660 0.022905 2.75093 3.18882 4.60449 -0.001346 0.000028 0.015208 12.43075 5.57775 4.55634 0.006721 0.003677 0.022616 6.89037 0.78167 4.55386 0.006905 0.000716 0.006454 11.05084 7.97923 4.55229 0.001381 0.006193 0.015743 4.11676 0.77372 4.55974 0.005756 0.016277 0.024016 13.82327 7.98527 4.54195 -0.000425 0.009338 0.013938 9.66393 5.57227 4.55478 0.001900 0.014682 -0.003375 8.28096 3.17033 4.53721 -0.000618 0.014977 0.003702 6.89811 5.58783 4.53396 -0.001185 0.004459 0.000474 11.05750 3.17432 4.55271 -0.001678 0.006146 0.008244 8.27475 7.98489 4.54799 0.003539 -0.000101 0.002203 1.35250 0.78566 4.55421 -0.006260 0.005368 0.010885 5.50239 7.99521 4.52994 0.011096 -0.006455 0.014502 9.66683 0.78185 4.55389 -0.002569 0.008014 0.007791 6.89620 3.97320 6.78035 -0.023058 0.022511 0.014737 5.50203 1.55720 6.85598 0.010624 0.019857 -0.019531 4.09349 3.99411 6.92553 0.001879 -0.007202 -0.051254 8.28081 1.56568 6.86365 -0.008741 0.030215 -0.031820 5.51590 6.41210 6.81076 -0.001905 -0.007587 -0.008624 15.20710 8.78374 6.85469 -0.001204 0.008930 -0.034398 13.80394 6.40011 6.83967 0.010453 0.002320 -0.011391 12.43287 8.77570 6.85620 0.005817 0.022589 -0.025540 2.73008 1.56391 6.87177 -0.014417 -0.004975 -0.012738 12.41681 3.97768 6.86852 -0.018183 0.014490 -0.011778 11.04978 1.57353 6.86114 -0.008559 0.011971 -0.019398 9.67466 3.97380 6.85305 -0.014210 0.015520 -0.038936 9.66332 8.77365 6.85947 -0.001285 0.004885 -0.024054 8.29244 6.38716 6.85642 -0.010209 0.004885 -0.059003 6.89537 8.78066 6.85205 -0.002829 0.005131 -0.036064 11.04701 6.37718 6.86114 -0.014219 0.013223 -0.025559 7.73488 3.51798 9.26320 -0.115325 0.252266 -0.107083 7.61679 5.07905 9.13554 0.253171 0.248910 -0.107682 5.32052 4.39190 9.31109 -0.019588 -0.077327 0.063601 4.17092 5.44074 9.26729 -0.071149 -0.291305 -0.051553 7.10105 4.27186 9.33525 -0.057932 -0.671891 0.232093 4.33355 4.46778 9.25614 -0.016565 0.128042 -0.079562 8.74570 4.28994 11.70126 -0.193030 -0.025509 0.209868 6.59142 5.51430 11.96865 -0.159393 0.287857 0.137471 7.32254 4.27077 12.00407 0.404490 -0.140117 -0.032652 ----------------------------------------------------------------------------------- total drift: 0.000037 0.000655 -0.003176 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4319727346 eV energy without entropy= -455.4330910309 energy(sigma->0) = -455.43234550 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.201 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.201 7.791 6 0.376 0.213 7.204 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.201 7.791 9 0.374 0.213 7.204 7.791 10 0.375 0.213 7.202 7.791 11 0.375 0.213 7.203 7.790 12 0.375 0.213 7.203 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.790 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.197 7.835 20 0.365 0.272 7.197 7.835 21 0.365 0.272 7.197 7.834 22 0.366 0.273 7.197 7.835 23 0.365 0.273 7.197 7.835 24 0.365 0.272 7.199 7.836 25 0.365 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.836 28 0.364 0.272 7.199 7.836 29 0.366 0.273 7.195 7.834 30 0.365 0.272 7.196 7.833 31 0.364 0.272 7.200 7.837 32 0.365 0.273 7.195 7.833 33 0.366 0.275 7.194 7.835 34 0.365 0.272 7.199 7.836 35 0.365 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 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.271 7.198 7.834 42 0.366 0.274 7.196 7.837 43 0.367 0.275 7.198 7.839 44 0.365 0.272 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 7.837 49 0.368 0.227 7.208 7.804 50 0.374 0.212 7.211 7.796 51 0.352 0.223 7.186 7.760 52 0.375 0.214 7.207 7.797 53 0.377 0.217 7.216 7.810 54 0.376 0.216 7.200 7.792 55 0.378 0.217 7.209 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.206 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 7.800 61 0.377 0.216 7.199 7.792 62 0.378 0.217 7.210 7.805 63 0.376 0.217 7.199 7.792 64 0.377 0.216 7.200 7.793 65 1.147 0.617 0.344 2.107 66 1.159 0.639 0.354 2.151 67 1.151 0.678 0.344 2.173 68 1.160 0.615 0.343 2.118 69 0.147 0.642 0.000 0.789 70 0.148 0.637 0.000 0.785 71 0.155 0.622 0.000 0.778 72 0.155 0.624 0.000 0.779 73 0.521 0.697 0.112 1.330 -------------------------------------------------- tot 29.41 21.38 462.32 513.11 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): 6454.679 User time (sec): 5071.383 System time (sec): 1383.296 Elapsed time (sec): 6467.335 Maximum memory used (kb): 217500. Average memory used (kb): N/A Minor page faults: 223130 Major page faults: 0 Voluntary context switches: 4066