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 2024.09.20 12:14:43 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 4 2.77 15 2.77 11 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 13 2.77 7 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80 24 2.81 7 0.664 0.415 1.000- 6 2.77 13 2.77 5 2.77 14 2.77 1 2.77 3 2.77 25 2.80 18 2.80 29 2.80 8 0.164 0.165 0.000- 5 2.77 16 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 0.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 9 2.77 2 2.77 13 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.77 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.77 17 2.77 41 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 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 26 2.77 21 2.77 41 2.77 25 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.80 10 2.81 21 0.498 0.998 0.079- 23 2.77 39 2.77 38 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 31 2.77 39 2.77 23 2.77 21 2.77 35 2.78 16 2.81 15 2.81 8 2.81 23 0.248 0.998 0.079- 21 2.77 46 2.77 39 2.77 24 2.77 32 2.77 45 2.77 19 2.77 26 2.77 22 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.80 8 2.80 5 2.80 6 2.81 25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 19 2.77 26 2.77 29 2.77 18 2.77 31 2.77 27 2.77 14 2.79 3 2.80 7 2.80 26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 34 2.77 28 2.77 25 2.77 26 2.78 33 2.78 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78 32 2.78 12 2.79 10 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78 28 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.76 46 2.77 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78 43 2.78 42 2.78 50 2.80 51 2.84 34 0.082 0.581 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 40 2.78 43 2.78 36 2.78 28 2.78 47 2.78 53 2.78 55 2.79 51 2.84 35 0.082 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 46 2.78 44 2.78 57 2.79 20 2.79 24 2.80 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.331 0.081 0.157- 22 2.77 45 2.77 21 2.77 46 2.77 23 2.77 38 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.80 61 2.80 40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 56 2.81 54 2.81 41 0.582 0.581 0.157- 43 2.76 36 2.77 18 2.77 25 2.77 19 2.77 42 2.77 44 2.77 38 2.78 45 2.78 64 2.80 60 2.80 62 2.80 42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.82 52 2.82 43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.76 41 2.76 49 2.77 34 2.78 47 2.78 42 2.78 33 2.78 53 2.78 62 2.82 44 0.832 0.331 0.157- 24 2.76 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 42 2.77 41 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.331 0.831 0.157- 19 2.76 43 2.76 26 2.77 39 2.77 46 2.77 23 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 47 2.77 39 2.77 32 2.77 23 2.77 48 2.77 45 2.77 35 2.78 57 2.80 59 2.80 63 2.81 47 0.081 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.78 34 2.78 43 2.78 54 2.81 63 2.81 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 30 2.77 32 2.77 37 2.77 59 2.80 52 2.80 54 2.80 49 0.417 0.413 0.234- 66 2.71 65 2.73 33 2.75 42 2.75 43 2.77 60 2.77 52 2.77 62 2.78 50 2.79 51 2.80 53 2.81 50 0.416 0.162 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.79 33 2.80 51 2.81 51 0.163 0.416 0.238- 67 2.75 68 2.77 55 2.78 58 2.78 57 2.80 53 2.80 49 2.80 35 2.80 50 2.81 34 2.84 33 2.84 52 0.666 0.163 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.164 0.667 0.235- 63 2.74 54 2.75 62 2.77 47 2.78 34 2.78 43 2.78 51 2.80 55 2.80 49 2.81 54 0.915 0.914 0.236- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.165 0.163 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.79 58 2.79 51 2.80 46 2.80 39 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 51 2.78 35 2.78 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.77 58 2.77 52 2.77 60 2.77 57 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 64 2.77 59 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.415 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80 39 2.80 62 0.416 0.665 0.236- 66 2.74 64 2.75 61 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81 47 2.81 64 0.665 0.664 0.236- 62 2.75 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.505 0.367 0.323- 69 0.98 66 1.58 49 2.73 66 0.418 0.530 0.316- 69 0.99 65 1.58 67 2.35 49 2.71 62 2.74 67 0.253 0.456 0.322- 70 0.99 68 1.55 66 2.35 51 2.75 68 0.094 0.562 0.320- 70 0.98 67 1.55 51 2.77 69 0.410 0.447 0.323- 65 0.98 66 0.99 70 0.161 0.463 0.317- 68 0.98 67 0.99 71 0.563 0.447 0.400- 72 0.302 0.576 0.412- 73 0.435 0.446 0.411- 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) 0.664085740 0.665225340 0.999938600 0.414319370 0.914980850 0.999844860 0.414300500 0.665272290 0.999992690 0.164232590 0.915182910 0.999759890 0.914364570 0.414999680 0.000095230 0.914202450 0.165190050 0.999892900 0.664348980 0.415046450 0.999822150 0.164180730 0.165304300 0.000089330 0.914138310 0.915286870 0.999853120 0.914099960 0.665169000 0.000007510 0.664254370 0.915110760 0.999831510 0.164260970 0.665230940 0.000020380 0.664449330 0.165019070 0.999885810 0.414318490 0.415075420 0.999988170 0.414253310 0.165002000 0.000056520 0.164183040 0.415059690 0.000005350 0.747752120 0.748061930 0.078889210 0.747834190 0.498274360 0.078867640 0.497798710 0.748224700 0.079076900 0.998210750 0.497941270 0.079296000 0.497603790 0.998246670 0.078882650 0.247562430 0.248778480 0.079424920 0.247866400 0.998442340 0.078777670 0.998469010 0.248834240 0.079310110 0.497793060 0.498236370 0.078814400 0.247850900 0.748287390 0.078868760 0.247653110 0.498088530 0.078996210 0.997818290 0.747890120 0.078784090 0.747903480 0.248337850 0.078929010 0.747587170 0.998467900 0.078874520 0.497140040 0.248454290 0.078910630 0.997744350 0.998675140 0.078752100 0.330371310 0.331512160 0.157084260 0.081502180 0.581211690 0.156917020 0.082479410 0.332085380 0.158107670 0.831094480 0.581020710 0.156679270 0.581405990 0.081423860 0.156614990 0.581534360 0.831225320 0.156600730 0.331438360 0.080743290 0.156740840 0.831318400 0.831696540 0.156340000 0.581558530 0.580692270 0.156766460 0.582077660 0.330446060 0.156220390 0.331635610 0.581783580 0.156306140 0.832008940 0.330837440 0.156557100 0.331048600 0.831371660 0.156597480 0.081266890 0.081626450 0.156570950 0.080561740 0.832276650 0.156114730 0.831454940 0.081395500 0.156712010 0.416532340 0.413362880 0.233624580 0.416028570 0.162084770 0.235668530 0.163124990 0.415802790 0.237909130 0.665888640 0.163131800 0.236112160 0.164492710 0.667306350 0.234618910 0.914767600 0.914472360 0.235818180 0.912721810 0.665947760 0.235207690 0.665029180 0.913889530 0.235748510 0.165398400 0.162502270 0.235933310 0.913541820 0.414053190 0.235907990 0.915070380 0.163791480 0.235854580 0.665902330 0.413897120 0.235899510 0.415265260 0.913388440 0.235795530 0.415829540 0.664607480 0.236248220 0.165251800 0.914078150 0.235709870 0.664619180 0.663977550 0.235875130 0.505105110 0.366529910 0.322899740 0.418109220 0.529578060 0.315654560 0.253108130 0.456428090 0.321522070 0.094169420 0.562356800 0.320156780 0.409954780 0.446752680 0.323370120 0.161114350 0.462622000 0.317389020 0.563121070 0.447033500 0.400449330 0.302027880 0.575620830 0.411715450 0.434651730 0.446357850 0.411223580 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) 0.66408574 0.66522534 0.99993860 0.41431937 0.91498085 0.99984486 0.41430050 0.66527229 0.99999269 0.16423259 0.91518291 0.99975989 0.91436457 0.41499968 0.00009523 0.91420245 0.16519005 0.99989290 0.66434898 0.41504645 0.99982215 0.16418073 0.16530430 0.00008933 0.91413831 0.91528687 0.99985312 0.91409996 0.66516900 0.00000751 0.66425437 0.91511076 0.99983151 0.16426097 0.66523094 0.00002038 0.66444933 0.16501907 0.99988581 0.41431849 0.41507542 0.99998817 0.41425331 0.16500200 0.00005652 0.16418304 0.41505969 0.00000535 0.74775212 0.74806193 0.07888921 0.74783419 0.49827436 0.07886764 0.49779871 0.74822470 0.07907690 0.99821075 0.49794127 0.07929600 0.49760379 0.99824667 0.07888265 0.24756243 0.24877848 0.07942492 0.24786640 0.99844234 0.07877767 0.99846901 0.24883424 0.07931011 0.49779306 0.49823637 0.07881440 0.24785090 0.74828739 0.07886876 0.24765311 0.49808853 0.07899621 0.99781829 0.74789012 0.07878409 0.74790348 0.24833785 0.07892901 0.74758717 0.99846790 0.07887452 0.49714004 0.24845429 0.07891063 0.99774435 0.99867514 0.07875210 0.33037131 0.33151216 0.15708426 0.08150218 0.58121169 0.15691702 0.08247941 0.33208538 0.15810767 0.83109448 0.58102071 0.15667927 0.58140599 0.08142386 0.15661499 0.58153436 0.83122532 0.15660073 0.33143836 0.08074329 0.15674084 0.83131840 0.83169654 0.15634000 0.58155853 0.58069227 0.15676646 0.58207766 0.33044606 0.15622039 0.33163561 0.58178358 0.15630614 0.83200894 0.33083744 0.15655710 0.33104860 0.83137166 0.15659748 0.08126689 0.08162645 0.15657095 0.08056174 0.83227665 0.15611473 0.83145494 0.08139550 0.15671201 0.41653234 0.41336288 0.23362458 0.41602857 0.16208477 0.23566853 0.16312499 0.41580279 0.23790913 0.66588864 0.16313180 0.23611216 0.16449271 0.66730635 0.23461891 0.91476760 0.91447236 0.23581818 0.91272181 0.66594776 0.23520769 0.66502918 0.91388953 0.23574851 0.16539840 0.16250227 0.23593331 0.91354182 0.41405319 0.23590799 0.91507038 0.16379148 0.23585458 0.66590233 0.41389712 0.23589951 0.41526526 0.91338844 0.23579553 0.41582954 0.66460748 0.23624822 0.16525180 0.91407815 0.23570987 0.66461918 0.66397755 0.23587513 0.50510511 0.36652991 0.32289974 0.41810922 0.52957806 0.31565456 0.25310813 0.45642809 0.32152207 0.09416942 0.56235680 0.32015678 0.40995478 0.44675268 0.32337012 0.16111435 0.46262200 0.31738902 0.56312107 0.44703350 0.40044933 0.30202788 0.57562083 0.41171545 0.43465173 0.44635785 0.41122358 position of ions in cartesian coordinates (Angst): 11.05029516 6.38718558 29.05062691 9.66566759 8.78522230 29.04790354 8.28121154 6.38763637 29.05219836 6.89410067 8.78716239 29.04543496 12.43799807 3.98463470 0.00276666 11.05139355 1.58607834 29.04929922 9.66635959 3.98508376 29.04724376 2.73661135 1.58717532 0.00259525 15.20880642 8.78816056 29.04814351 13.82186541 6.38664463 0.00021818 12.43739200 8.78646964 29.04751569 5.50881914 6.38723935 0.00059209 8.28145795 1.58443667 29.04909324 6.89445723 3.98536192 29.05206704 5.50746516 1.58427278 0.00164204 4.12114340 3.98521089 0.00015543 12.43709639 7.18254415 2.29192173 11.05332146 4.78419960 2.29129507 9.66679033 7.18410699 2.29737458 13.82737479 4.78100143 2.30373996 11.05061348 9.58470214 2.29173115 4.12379081 2.38865573 2.30748540 8.28288479 9.58658087 2.28868123 12.44932580 2.38919111 2.30414989 8.28092995 4.78383484 2.28974832 6.89599156 7.18470891 2.29132761 5.50683389 4.78241535 2.29503034 15.20860250 7.18089451 2.28886774 9.66857920 2.38442501 2.29307802 13.82338051 9.58682629 2.29149495 6.88903559 2.38554301 2.29254403 16.59799688 9.58881611 2.28793836 5.50051454 3.18302620 4.56367644 4.12552426 5.58052543 4.55881772 2.75533954 3.18853000 4.59340897 12.43512017 5.57869173 4.55191050 6.89735893 0.78179419 4.55004302 11.05526884 7.98104050 4.54962873 4.12222020 0.77525967 4.55369926 13.82721160 7.98556494 4.54205389 9.66671945 5.57553820 4.55444358 8.28524771 3.17279001 4.53857893 6.90189874 5.58601645 4.54107018 11.05838032 3.17654785 4.54836117 8.27896958 7.98244559 4.54953431 1.35348997 0.78373936 4.54876355 5.50686367 7.99113488 4.53550926 9.66946934 0.78152189 4.55286168 6.90950858 3.96891890 6.78735725 5.51097577 1.55626288 6.84673893 4.11353224 3.99234579 6.91183376 8.28695345 1.56631598 6.85962745 5.52289335 6.40716648 6.81624494 15.21126810 8.78034002 6.85108662 13.81090302 6.39412192 6.83335042 12.43921242 8.77474395 6.84906254 2.73457862 1.56027153 6.85443143 12.42362951 3.97554694 6.85369582 11.05326330 1.57264992 6.85214413 9.67721017 3.97404843 6.85344946 9.66732714 8.76993272 6.85042859 8.29447851 6.38125318 6.86358032 6.89927637 8.77655500 6.84793996 11.04929230 6.37520488 6.85274116 7.63188978 3.51925042 9.38101587 7.57122430 5.08476323 9.17052593 5.33637059 4.38241110 9.34099124 4.16144354 5.39948951 9.30132627 7.02167851 4.28951230 9.39468154 4.35078042 4.44188216 9.22091617 8.72137451 4.29220860 11.63401841 6.53947791 5.52684458 11.96132636 7.29330240 4.28572132 11.94703635 -------------------------------------------------------------------------------------------------------- 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 4701 (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) : 0.4217920E+04 (-0.2538143E+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] -14407.334860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010572 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165374 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -401139.16741069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40158639 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00208366 eigenvalues EBANDS = 2463.93318028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.92010832 eV energy without entropy = 4217.92219198 energy(sigma->0) = 4217.92080287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4322966E+04 (-0.3929437E+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] -14407.334860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010572 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165374 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -401139.16741069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40158639 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00218426 eigenvalues EBANDS = -1859.03285457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.04602713 eV energy without entropy = -105.04384288 energy(sigma->0) = -105.04529905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3221663E+03 (-0.3009184E+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] -14407.334860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010572 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165374 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -401139.16741069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40158639 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01170616 eigenvalues EBANDS = -2181.21304959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.21233173 eV energy without entropy = -427.22403789 energy(sigma->0) = -427.21623378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8510851E+01 (-0.8409641E+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] -14407.334860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010572 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165374 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -401139.16741069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40158639 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01291590 eigenvalues EBANDS = -2189.72511074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.72318314 eV energy without entropy = -435.73609904 energy(sigma->0) = -435.72748844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2838542E+00 (-0.2831289E+00) number of electron 674.0000008 magnetization 69.8767406 augmentation part 188.3692718 magnetization 53.6217511 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14407.334860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99288E+01 rms(broyden)= 0.99284E+01 rms(prec ) = 0.10004E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165374 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -401139.16741069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40158639 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01300331 eigenvalues EBANDS = -2190.00905230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.00703729 eV energy without entropy = -436.02004060 energy(sigma->0) = -436.01137173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9712 total energy-change (2. order) : 0.4773868E+02 (-0.1101667E+02) number of electron 674.0000008 magnetization 67.0382259 augmentation part 199.3862907 magnetization 50.5913931 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.753579 electrons x Angstroem Tr[quadrupol] -14394.753828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016613 eV added-field ion interaction 35.822265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71488E+01 rms(broyden)= 0.71482E+01 rms(prec ) = 0.76225E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9212 0.9212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.45787651 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400289.69101093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94999243 PAW double counting = 52056.93759196 -50348.77110092 entropy T*S EENTRO = 0.02000833 eigenvalues EBANDS = -2942.43297001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.26835407 eV energy without entropy = -388.28836240 energy(sigma->0) = -388.27502352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11195 total energy-change (2. order) :-0.3755153E+03 (-0.3971069E+02) number of electron 674.0000008 magnetization 65.4326751 augmentation part 182.4912872 magnetization 47.5623205 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.165429 electrons x Angstroem Tr[quadrupol] -14407.750883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.112064 eV added-field ion interaction -237.895047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14361E+02 rms(broyden)= 0.14360E+02 rms(prec ) = 0.19163E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6231 1.0869 0.1593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1114.64511474 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -401157.84853521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34985146 PAW double counting = 56066.41115728 -54392.21720793 entropy T*S EENTRO = 0.00621494 eigenvalues EBANDS = -2133.39151864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -763.78366480 eV energy without entropy = -763.78987974 energy(sigma->0) = -763.78573645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10086 total energy-change (2. order) : 0.2669703E+03 (-0.1118326E+02) number of electron 674.0000008 magnetization 62.6821577 augmentation part 196.3013558 magnetization 50.1220524 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.504702 electrons x Angstroem Tr[quadrupol] -14411.098351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.183533 eV added-field ion interaction 89.171624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90609E+01 rms(broyden)= 0.90606E+01 rms(prec ) = 0.10319E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 1.4149 0.3369 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1442.64031576 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400871.30350031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.64382651 PAW double counting = 58035.17496944 -56385.63789315 entropy T*S EENTRO = 0.00754238 eigenvalues EBANDS = -2456.59986965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.81335046 eV energy without entropy = -496.82089283 energy(sigma->0) = -496.81586458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) : 0.8867000E+02 (-0.6730930E+01) number of electron 674.0000009 magnetization 60.3724350 augmentation part 201.0729285 magnetization 48.0922233 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.121805 electrons x Angstroem Tr[quadrupol] -14388.997292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000434 eV added-field ion interaction -5.063320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53648E+01 rms(broyden)= 0.53647E+01 rms(prec ) = 0.69520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7070 1.7065 0.6069 0.3914 0.1232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.58847159 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400252.40040217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.87233156 PAW double counting = 60693.97568586 -59073.23641213 entropy T*S EENTRO = -0.00024150 eigenvalues EBANDS = -2868.20403878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.14334700 eV energy without entropy = -408.14310550 energy(sigma->0) = -408.14326650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) : 0.1176939E+02 (-0.4157327E+01) number of electron 674.0000009 magnetization 58.6853423 augmentation part 200.1350388 magnetization 43.7539041 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.179517 electrons x Angstroem Tr[quadrupol] -14411.201953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.138971 eV added-field ion interaction -77.594499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43765E+01 rms(broyden)= 0.43759E+01 rms(prec ) = 0.61942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6915 1.8679 0.6603 0.4011 0.4011 0.1271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.91875559 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400821.27958738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.16655772 PAW double counting = 61163.52216720 -59535.94017443 entropy T*S EENTRO = -0.01567146 eigenvalues EBANDS = -2222.00726263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.37395683 eV energy without entropy = -396.35828537 energy(sigma->0) = -396.36873301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10309 total energy-change (2. order) : 0.3627094E+01 (-0.2449845E+01) number of electron 674.0000008 magnetization 56.9335966 augmentation part 199.3998810 magnetization 41.3806001 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.432368 electrons x Angstroem Tr[quadrupol] -14423.626874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005469 eV added-field ion interaction -16.683063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47329E+01 rms(broyden)= 0.47327E+01 rms(prec ) = 0.60800E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6786 2.1703 0.7427 0.4142 0.4142 0.1297 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.96369350 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -401051.57521189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55934347 PAW double counting = 61637.88256941 -60011.85217522 entropy T*S EENTRO = -0.00334882 eigenvalues EBANDS = -2049.98299143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.74686242 eV energy without entropy = -392.74351360 energy(sigma->0) = -392.74574615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9947 total energy-change (2. order) : 0.1682393E+02 (-0.7781403E+00) number of electron 674.0000008 magnetization 55.9853711 augmentation part 200.4627943 magnetization 40.1582856 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.198558 electrons x Angstroem Tr[quadrupol] -14415.428505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001153 eV added-field ion interaction 8.253855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28954E+01 rms(broyden)= 0.28945E+01 rms(prec ) = 0.36483E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6377 2.0668 0.6467 0.6467 0.3622 0.3622 0.1285 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.90492713 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400861.18378996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.74933475 PAW double counting = 62383.61646756 -60766.85751661 entropy T*S EENTRO = 0.00582811 eigenvalues EBANDS = -2238.41944663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.92293709 eV energy without entropy = -375.92876520 energy(sigma->0) = -375.92487979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10146 total energy-change (2. order) : 0.3519261E+00 (-0.2993863E+00) number of electron 674.0000008 magnetization 55.3249264 augmentation part 200.8598802 magnetization 39.1989502 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.349511 electrons x Angstroem Tr[quadrupol] -14411.072340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003574 eV added-field ion interaction 10.357559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24126E+01 rms(broyden)= 0.24125E+01 rms(prec ) = 0.31421E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5998 2.0917 0.5822 0.4926 0.4926 0.3961 0.3961 0.1288 0.2188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.00621019 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400763.06408244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.59809748 PAW double counting = 62120.13194410 -60501.24962451 entropy T*S EENTRO = -0.00003660 eigenvalues EBANDS = -2339.25477778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.57101099 eV energy without entropy = -375.57097439 energy(sigma->0) = -375.57099879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) : 0.1082548E+01 (-0.1329866E+00) number of electron 674.0000008 magnetization 53.9663291 augmentation part 200.9146341 magnetization 38.2759512 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.340238 electrons x Angstroem Tr[quadrupol] -14408.272839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003387 eV added-field ion interaction 8.052492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16007E+01 rms(broyden)= 0.16007E+01 rms(prec ) = 0.19147E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6191 2.1428 0.7276 0.7276 0.6417 0.3855 0.3855 0.1287 0.2337 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.70133040 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400707.23806106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.78376409 PAW double counting = 62149.48478287 -60530.90270044 entropy T*S EENTRO = -0.01318829 eigenvalues EBANDS = -2389.56564878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.48846264 eV energy without entropy = -374.47527435 energy(sigma->0) = -374.48406655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10467 total energy-change (2. order) :-0.2755293E+01 (-0.1203328E+00) number of electron 674.0000008 magnetization 52.0018572 augmentation part 201.0342548 magnetization 36.0265477 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.360765 electrons x Angstroem Tr[quadrupol] -14403.606993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003808 eV added-field ion interaction 8.538309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12475E+01 rms(broyden)= 0.12473E+01 rms(prec ) = 0.13982E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6245 2.0983 0.8702 0.8702 0.5615 0.5615 0.3631 0.3631 0.1287 0.2285 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.18672683 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400617.92224095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.85366302 PAW double counting = 62250.95159929 -60633.48504539 entropy T*S EENTRO = -0.00783458 eigenvalues EBANDS = -2478.08188200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.24375521 eV energy without entropy = -377.23592063 energy(sigma->0) = -377.24114369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10612 total energy-change (2. order) :-0.5582125E+01 (-0.1268212E+00) number of electron 674.0000008 magnetization 49.5236134 augmentation part 200.9297066 magnetization 34.2775717 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.417111 electrons x Angstroem Tr[quadrupol] -14402.668318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005090 eV added-field ion interaction 23.561394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14210E+01 rms(broyden)= 0.14209E+01 rms(prec ) = 0.17287E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6442 1.8725 1.1110 1.1110 0.6793 0.6793 0.3532 0.3532 0.3723 0.1288 0.2384 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.20852962 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400603.71580996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.88635476 PAW double counting = 62166.03511281 -60546.77834871 entropy T*S EENTRO = -0.01620176 eigenvalues EBANDS = -2511.70677554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82588022 eV energy without entropy = -382.80967846 energy(sigma->0) = -382.82047963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10985 total energy-change (2. order) :-0.4048097E+01 (-0.1540506E+00) number of electron 674.0000008 magnetization 47.2117896 augmentation part 200.5761600 magnetization 32.1252108 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.484960 electrons x Angstroem Tr[quadrupol] -14403.144855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006880 eV added-field ion interaction 18.712333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98840E+00 rms(broyden)= 0.98837E+00 rms(prec ) = 0.11426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6639 1.7899 1.7899 0.9488 0.6851 0.6851 0.5809 0.3531 0.3531 0.1287 0.2468 0.2216 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.35767761 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400636.68405443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.31319481 PAW double counting = 62023.20354754 -60401.02957857 entropy T*S EENTRO = -0.00700863 eigenvalues EBANDS = -2478.28901366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.87397677 eV energy without entropy = -386.86696814 energy(sigma->0) = -386.87164056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.3790656E+01 (-0.8471410E-01) number of electron 674.0000008 magnetization 44.7318603 augmentation part 200.4403440 magnetization 30.1392154 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.549547 electrons x Angstroem Tr[quadrupol] -14403.797268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008835 eV added-field ion interaction 32.681925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71921E+00 rms(broyden)= 0.71920E+00 rms(prec ) = 0.80604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6728 1.9542 1.9542 0.9286 0.6683 0.6683 0.6462 0.3650 0.3650 0.4182 0.1288 0.2339 0.2339 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.32531541 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400644.72150919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.58451312 PAW double counting = 62016.19103835 -60393.39196203 entropy T*S EENTRO = -0.00807244 eigenvalues EBANDS = -2485.90521456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.66463278 eV energy without entropy = -390.65656034 energy(sigma->0) = -390.66194197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.3462623E+01 (-0.6320243E-01) number of electron 674.0000008 magnetization 40.9416817 augmentation part 200.4462682 magnetization 27.0876758 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.607531 electrons x Angstroem Tr[quadrupol] -14403.375122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010798 eV added-field ion interaction 37.942902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69512E+00 rms(broyden)= 0.69511E+00 rms(prec ) = 0.80399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7172 2.1625 2.1625 0.9129 0.9129 0.7068 0.7068 0.6602 0.3618 0.3618 0.1288 0.3165 0.2392 0.2241 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.58432937 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400632.26884630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.12836747 PAW double counting = 62058.12996840 -60435.83136365 entropy T*S EENTRO = -0.01293526 eigenvalues EBANDS = -2504.11803392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.12725532 eV energy without entropy = -394.11432006 energy(sigma->0) = -394.12294357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11713 total energy-change (2. order) :-0.3947638E+01 (-0.1307466E+00) number of electron 674.0000008 magnetization 37.4592587 augmentation part 200.4658103 magnetization 24.9310989 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.627780 electrons x Angstroem Tr[quadrupol] -14403.207287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011530 eV added-field ion interaction 41.080609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72020E+00 rms(broyden)= 0.72020E+00 rms(prec ) = 0.84803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7385 2.3173 2.3173 1.0894 1.0894 0.7003 0.7003 0.5324 0.5324 0.3586 0.3586 0.1288 0.3115 0.2362 0.2229 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.72130466 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400622.86254890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.49847233 PAW double counting = 62062.68526434 -60440.78262727 entropy T*S EENTRO = -0.01630083 eigenvalues EBANDS = -2517.57971602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.07489313 eV energy without entropy = -398.05859230 energy(sigma->0) = -398.06945952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11842 total energy-change (2. order) :-0.3051222E+01 (-0.1164356E+00) number of electron 674.0000008 magnetization 34.1558995 augmentation part 200.3992768 magnetization 22.9896478 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.609398 electrons x Angstroem Tr[quadrupol] -14403.626862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010864 eV added-field ion interaction 36.241313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65665E+00 rms(broyden)= 0.65664E+00 rms(prec ) = 0.75625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7691 2.6489 2.4271 1.2652 1.2652 0.6812 0.6812 0.6206 0.6206 0.3591 0.3591 0.1288 0.3442 0.1831 0.2227 0.2381 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.88267416 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400632.26276263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.37445162 PAW double counting = 62018.99488928 -60396.94168177 entropy T*S EENTRO = -0.01766071 eigenvalues EBANDS = -2504.41728384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.12611533 eV energy without entropy = -401.10845462 energy(sigma->0) = -401.12022842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11858 total energy-change (2. order) :-0.2922750E+01 (-0.9431841E-01) number of electron 674.0000008 magnetization 29.1456705 augmentation part 200.2907227 magnetization 19.2281460 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.525662 electrons x Angstroem Tr[quadrupol] -14404.329750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008084 eV added-field ion interaction 26.556338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61661E+00 rms(broyden)= 0.61660E+00 rms(prec ) = 0.71135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 3.7665 2.3665 1.3903 1.3903 0.6820 0.6820 0.6683 0.6683 0.4599 0.3599 0.3599 0.1288 0.2970 0.1831 0.2394 0.2239 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.20047953 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400649.79221433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.19449777 PAW double counting = 61944.08413177 -60321.61457731 entropy T*S EENTRO = -0.01654087 eigenvalues EBANDS = -2478.36590049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.04886537 eV energy without entropy = -404.03232450 energy(sigma->0) = -404.04335175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12659 total energy-change (2. order) :-0.3545979E+01 (-0.1539959E+00) number of electron 674.0000008 magnetization 25.8377420 augmentation part 200.1071113 magnetization 18.0505016 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.347327 electrons x Angstroem Tr[quadrupol] -14405.811451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003529 eV added-field ion interaction 14.438014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61449E+00 rms(broyden)= 0.61447E+00 rms(prec ) = 0.72064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8500 4.3755 2.4709 1.4294 1.4294 0.6878 0.6878 0.6869 0.6869 0.5697 0.3601 0.3601 0.1288 0.3007 0.3007 0.2348 0.2237 0.1832 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.08671062 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400681.99225520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.48912362 PAW double counting = 61828.26750957 -60205.21017202 entropy T*S EENTRO = -0.02272759 eigenvalues EBANDS = -2435.47429148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.59484392 eV energy without entropy = -407.57211634 energy(sigma->0) = -407.58726806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11742 total energy-change (2. order) :-0.2032600E+01 (-0.6128382E-01) number of electron 674.0000008 magnetization 24.8311536 augmentation part 200.0148448 magnetization 18.6234274 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.171472 electrons x Angstroem Tr[quadrupol] -14407.355517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000860 eV added-field ion interaction 6.616314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64410E+00 rms(broyden)= 0.64409E+00 rms(prec ) = 0.76730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8081 4.3516 2.4426 1.4227 1.4227 0.6871 0.6871 0.6900 0.6900 0.5730 0.3601 0.3601 0.1288 0.3042 0.3042 0.2355 0.2236 0.1832 0.1857 0.1024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.26767960 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400708.16748900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.89686728 PAW double counting = 61744.72494747 -60121.33454355 entropy T*S EENTRO = -0.02281969 eigenvalues EBANDS = -2402.25334415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62744348 eV energy without entropy = -409.60462379 energy(sigma->0) = -409.61983692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) :-0.2800742E+00 (-0.7251477E-02) number of electron 674.0000008 magnetization 24.7692054 augmentation part 199.9945096 magnetization 19.0228886 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.143194 electrons x Angstroem Tr[quadrupol] -14408.326031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000600 eV added-field ion interaction 11.506486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60626E+00 rms(broyden)= 0.60625E+00 rms(prec ) = 0.71266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8033 4.3459 2.4050 1.4136 1.4136 0.6192 0.6883 0.6883 0.7045 0.7045 0.5963 0.3600 0.3600 0.1288 0.3115 0.3115 0.2347 0.2239 0.1828 0.1870 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.15811125 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400717.68832645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.66889665 PAW double counting = 61718.62777163 -60095.14854991 entropy T*S EENTRO = -0.02328940 eigenvalues EBANDS = -2397.76338996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90751763 eV energy without entropy = -409.88422823 energy(sigma->0) = -409.89975450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11159 total energy-change (2. order) :-0.8450016E-01 (-0.1241042E-02) number of electron 674.0000008 magnetization 24.5452789 augmentation part 199.9923179 magnetization 18.8331667 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.165323 electrons x Angstroem Tr[quadrupol] -14408.608329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000800 eV added-field ion interaction 16.737521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59041E+00 rms(broyden)= 0.59041E+00 rms(prec ) = 0.68674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7653 4.3460 2.4049 1.4136 1.4136 0.6228 0.6883 0.6883 0.7044 0.7044 0.5964 0.3600 0.3600 0.3115 0.3115 0.1288 0.2347 0.2239 0.1828 0.1869 0.1869 0.0022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.38894641 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400718.23907367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.57153929 PAW double counting = 61717.23571460 -60093.75565926 entropy T*S EENTRO = -0.02397332 eigenvalues EBANDS = -2402.43077042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.99201780 eV energy without entropy = -409.96804448 energy(sigma->0) = -409.98402669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) :-0.1740978E+00 (-0.4245235E-03) number of electron 674.0000008 magnetization 25.1232433 augmentation part 199.9936133 magnetization 19.5333962 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.162133 electrons x Angstroem Tr[quadrupol] -14408.565475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000769 eV added-field ion interaction 17.865851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61573E+00 rms(broyden)= 0.61573E+00 rms(prec ) = 0.72540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7910 4.3255 2.3848 1.3446 1.4048 1.4048 0.6883 0.6883 0.6985 0.6985 0.5774 0.3605 0.3605 0.3536 0.3536 0.1288 0.3062 0.3062 0.2366 0.2230 0.1943 0.1829 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.51730733 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400718.05832359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.42130430 PAW double counting = 61711.10852801 -60087.62278666 entropy T*S EENTRO = -0.02247570 eigenvalues EBANDS = -2403.77092781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.16611557 eV energy without entropy = -410.14363987 energy(sigma->0) = -410.15862367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11853 total energy-change (2. order) : 0.3097269E+00 (-0.1546648E-02) number of electron 674.0000008 magnetization 27.8801212 augmentation part 199.9826170 magnetization 21.9165848 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.225712 electrons x Angstroem Tr[quadrupol] -14409.064661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001490 eV added-field ion interaction 26.218647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49526E+00 rms(broyden)= 0.49526E+00 rms(prec ) = 0.53016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8470 4.3379 2.8930 2.3258 1.3715 1.3715 0.6884 0.6884 0.7288 0.7288 0.5232 0.5232 0.5621 0.3601 0.3601 0.1288 0.3174 0.3174 0.2498 0.2411 0.2227 0.1830 0.1920 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.86938188 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400723.00388774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.65569100 PAW double counting = 61725.25070879 -60101.75891027 entropy T*S EENTRO = -0.02887527 eigenvalues EBANDS = -2407.10175561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85638865 eV energy without entropy = -409.82751338 energy(sigma->0) = -409.84676356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16185 total energy-change (2. order) : 0.3509944E+00 (-0.2514685E-01) number of electron 674.0000008 magnetization 31.3347690 augmentation part 199.9873848 magnetization 23.7075027 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.353652 electrons x Angstroem Tr[quadrupol] -14408.581412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003659 eV added-field ion interaction 26.307786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43913E+00 rms(broyden)= 0.43911E+00 rms(prec ) = 0.47845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9795 5.3177 5.0734 2.3436 1.3817 1.3817 0.8272 0.8272 0.6837 0.6837 0.6453 0.6453 0.6021 0.3598 0.3598 0.3611 0.3611 0.1288 0.2911 0.2442 0.2335 0.2236 0.1831 0.1879 0.1617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.95635274 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400724.12408608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.04940175 PAW double counting = 61784.33122688 -60160.87571114 entropy T*S EENTRO = -0.02442983 eigenvalues EBANDS = -2406.07940709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.50539421 eV energy without entropy = -409.48096438 energy(sigma->0) = -409.49725093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16737 total energy-change (2. order) :-0.2518501E+00 (-0.2537067E-01) number of electron 674.0000008 magnetization 34.5138860 augmentation part 199.9579377 magnetization 25.1644398 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.492098 electrons x Angstroem Tr[quadrupol] -14408.084161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007084 eV added-field ion interaction 26.328955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71461E+00 rms(broyden)= 0.71459E+00 rms(prec ) = 0.90398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0141 6.8889 5.0447 2.3800 1.3958 1.3958 0.8234 0.8234 0.6789 0.6789 0.6604 0.6604 0.5919 0.3599 0.3599 0.3800 0.3800 0.1288 0.2944 0.2393 0.2393 0.2221 0.1831 0.1962 0.1895 0.1582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.97409589 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400732.94479262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.41700269 PAW double counting = 61844.60868238 -60221.24211015 entropy T*S EENTRO = -0.01433767 eigenvalues EBANDS = -2397.81704338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75724430 eV energy without entropy = -409.74290663 energy(sigma->0) = -409.75246508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15753 total energy-change (2. order) : 0.8175804E+00 (-0.1579227E-01) number of electron 674.0000008 magnetization 27.3715606 augmentation part 199.9321981 magnetization 16.8979221 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.614066 electrons x Angstroem Tr[quadrupol] -14407.521058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011031 eV added-field ion interaction 25.526083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97635E+00 rms(broyden)= 0.97634E+00 rms(prec ) = 0.12903E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9271 5.4798 4.8942 2.3451 1.3897 1.3897 0.8285 0.8285 0.6816 0.6816 0.6539 0.6539 0.6021 0.3193 0.3598 0.3598 0.3777 0.3777 0.1288 0.2958 0.2416 0.2416 0.2217 0.2217 0.1831 0.1878 0.1599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.16727695 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400736.84062792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.86897887 PAW double counting = 61895.66011682 -60272.37932412 entropy T*S EENTRO = -0.00549632 eigenvalues EBANDS = -2393.67184679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.93966395 eV energy without entropy = -408.93416763 energy(sigma->0) = -408.93783184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17046 total energy-change (2. order) :-0.6162336E+00 (-0.8546920E-01) number of electron 674.0000008 magnetization 20.2383264 augmentation part 199.9304234 magnetization 12.4878357 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.289588 electrons x Angstroem Tr[quadrupol] -14409.149583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002453 eV added-field ion interaction 11.173857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58365E+00 rms(broyden)= 0.58363E+00 rms(prec ) = 0.70202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9368 6.9099 2.1760 2.1760 2.3038 1.4122 1.4122 0.8321 0.8321 0.6872 0.6872 0.7138 0.7138 0.5609 0.5609 0.3597 0.3597 0.3734 0.3734 0.1288 0.2948 0.2442 0.2347 0.2235 0.1831 0.1942 0.1868 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.82362907 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400749.85441187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.54331641 PAW double counting = 61773.68477651 -60150.15446066 entropy T*S EENTRO = -0.02010340 eigenvalues EBANDS = -2365.83990220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.55589758 eV energy without entropy = -409.53579418 energy(sigma->0) = -409.54919645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17238 total energy-change (2. order) :-0.2293851E+01 (-0.8779409E-01) number of electron 674.0000008 magnetization 8.9439074 augmentation part 199.8878048 magnetization 4.6484176 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.043797 electrons x Angstroem Tr[quadrupol] -14412.003490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction -1.167237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61591E+00 rms(broyden)= 0.61588E+00 rms(prec ) = 0.66976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0447 9.7684 2.4295 2.4295 2.2903 1.4493 1.4493 0.9894 0.9894 0.6919 0.6919 0.6711 0.6711 0.5208 0.5208 0.4920 0.3597 0.3597 0.3589 0.1288 0.3019 0.2737 0.2407 0.2323 0.2234 0.1831 0.1896 0.1857 0.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.48493225 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400782.57288489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.29078827 PAW double counting = 61659.16941556 -60035.48304683 entropy T*S EENTRO = -0.02342771 eigenvalues EBANDS = -2320.97678351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.84974829 eV energy without entropy = -411.82632058 energy(sigma->0) = -411.84193905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17550 total energy-change (2. order) :-0.1235575E+01 (-0.8727105E-01) number of electron 674.0000008 magnetization 3.7624149 augmentation part 199.8842744 magnetization 2.3595015 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.479988 electrons x Angstroem Tr[quadrupol] -14416.437376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006740 eV added-field ion interaction -29.977305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53768E+00 rms(broyden)= 0.53763E+00 rms(prec ) = 0.58923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1310 13.3273 2.1992 2.1992 2.2123 1.5299 1.5299 0.9491 0.9491 0.6936 0.6936 0.6659 0.6659 0.6473 0.4964 0.4964 0.3598 0.3598 0.3500 0.3500 0.1288 0.2890 0.2890 0.2438 0.2319 0.2240 0.1890 0.1831 0.1847 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.66818055 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400835.97374148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16287670 PAW double counting = 61492.21973226 -59868.15855854 entropy T*S EENTRO = 0.01070484 eigenvalues EBANDS = -2239.27577579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.08532290 eV energy without entropy = -413.09602774 energy(sigma->0) = -413.08889118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15960 total energy-change (2. order) :-0.8470167E+00 (-0.1962223E-01) number of electron 674.0000008 magnetization 4.0312526 augmentation part 199.3184567 magnetization 3.3857920 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.739562 electrons x Angstroem Tr[quadrupol] -14418.514352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016001 eV added-field ion interaction -30.742828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79585E+00 rms(broyden)= 0.79418E+00 rms(prec ) = 0.91689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0921 13.2808 2.1988 2.1988 2.2216 1.5275 1.5275 0.9418 0.9418 0.6935 0.6935 0.6658 0.6658 0.6572 0.4925 0.4925 0.3598 0.3598 0.3487 0.3487 0.1288 0.2905 0.2905 0.2438 0.2321 0.2240 0.1890 0.1831 0.1847 0.1607 0.0189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.89339656 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400850.27833088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39484423 PAW double counting = 61432.25377712 -59808.17096515 entropy T*S EENTRO = 0.02025024 eigenvalues EBANDS = -2224.30657028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.93233959 eV energy without entropy = -413.95258984 energy(sigma->0) = -413.93908967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11125 total energy-change (2. order) : 0.4344516E+00 (-0.9434443E-03) number of electron 674.0000008 magnetization 3.5098779 augmentation part 199.7473118 magnetization 2.6892774 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.668726 electrons x Angstroem Tr[quadrupol] -14417.315653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013083 eV added-field ion interaction -45.755272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52476E+00 rms(broyden)= 0.52418E+00 rms(prec ) = 0.56028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 14.2008 2.1309 2.1309 2.1598 1.6010 1.6010 0.8954 0.8954 0.6951 0.6951 0.6658 0.6658 0.6807 0.4766 0.4766 0.3598 0.3598 0.3457 0.3081 0.3081 0.3008 0.1288 0.2465 0.2334 0.2240 0.1882 0.1830 0.1848 0.1610 0.1183 0.1183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.88387058 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400842.94796781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69645597 PAW double counting = 61428.14439989 -59804.02499279 entropy T*S EENTRO = 0.00715115 eigenvalues EBANDS = -2216.51806359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.49788804 eV energy without entropy = -413.50503919 energy(sigma->0) = -413.50027176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12220 total energy-change (2. order) :-0.5147866E+00 (-0.2218243E-02) number of electron 674.0000008 magnetization 3.9586170 augmentation part 199.3282882 magnetization 3.1845808 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.768131 electrons x Angstroem Tr[quadrupol] -14418.446179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017261 eV added-field ion interaction -34.222197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76168E+00 rms(broyden)= 0.76120E+00 rms(prec ) = 0.89707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0561 14.2172 2.1291 2.1291 2.1573 1.6010 1.6010 0.8965 0.8965 0.6951 0.6951 0.6660 0.6660 0.6812 0.4781 0.4781 0.3598 0.3598 0.3460 0.3156 0.3156 0.2999 0.0308 0.1288 0.2465 0.2335 0.2240 0.1830 0.1878 0.1853 0.1615 0.0871 0.1445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.41276745 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400851.91831529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34944512 PAW double counting = 61450.13950867 -59826.19428115 entropy T*S EENTRO = 0.01737755 eigenvalues EBANDS = -2219.08043558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01267467 eV energy without entropy = -414.03005222 energy(sigma->0) = -414.01846719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10879 total energy-change (2. order) : 0.1374871E+00 (-0.8464048E-03) number of electron 674.0000008 magnetization 3.9453933 augmentation part 199.5348163 magnetization 2.6271163 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.705719 electrons x Angstroem Tr[quadrupol] -14417.501364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014570 eV added-field ion interaction -48.286420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63153E+00 rms(broyden)= 0.63118E+00 rms(prec ) = 0.70557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0510 14.4143 2.0892 2.0892 2.1090 1.6325 1.6325 0.8398 0.8398 0.7004 0.7004 0.6923 0.6923 0.6106 0.5090 0.5090 0.4943 0.4943 0.3598 0.3598 0.1844 0.3656 0.3027 0.1288 0.2776 0.2408 0.2311 0.2237 0.1607 0.1952 0.1831 0.1875 0.1785 0.0540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.35123484 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400849.03328480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40422020 PAW double counting = 61458.48290380 -59834.55843364 entropy T*S EENTRO = 0.01477286 eigenvalues EBANDS = -2207.79785940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87518759 eV energy without entropy = -413.88996045 energy(sigma->0) = -413.88011187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11071 total energy-change (2. order) :-0.1834535E+00 (-0.7839788E-03) number of electron 674.0000008 magnetization 4.5255554 augmentation part 199.5026621 magnetization 3.3006775 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.687875 electrons x Angstroem Tr[quadrupol] -14417.257936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013843 eV added-field ion interaction -55.274882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63793E+00 rms(broyden)= 0.63793E+00 rms(prec ) = 0.71811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0649 14.7352 2.0756 2.0756 2.0591 1.7395 1.7395 0.9342 0.9342 0.7778 0.7778 0.6873 0.6873 0.6532 0.6532 0.5590 0.5590 0.5228 0.2890 0.3598 0.3598 0.3480 0.3480 0.2927 0.1288 0.2654 0.2428 0.2312 0.2241 0.1900 0.1831 0.1856 0.1607 0.1723 0.0548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.36350095 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400850.14051856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17640366 PAW double counting = 61471.41954341 -59847.60792188 entropy T*S EENTRO = 0.01498656 eigenvalues EBANDS = -2199.54589379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05864109 eV energy without entropy = -414.07362765 energy(sigma->0) = -414.06363661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14824 total energy-change (2. order) :-0.5118937E+00 (-0.5156794E-02) number of electron 674.0000008 magnetization 4.1285991 augmentation part 199.4373945 magnetization 3.4495505 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.683079 electrons x Angstroem Tr[quadrupol] -14417.168397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013650 eV added-field ion interaction -56.927554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57976E+00 rms(broyden)= 0.57940E+00 rms(prec ) = 0.67698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 16.7070 2.1483 2.1483 2.0533 2.0533 1.7919 1.0716 1.0716 0.9666 0.9666 0.6907 0.6907 0.6472 0.6472 0.5566 0.5566 0.5782 0.2938 0.3598 0.3598 0.3795 0.3795 0.3119 0.1288 0.2899 0.2518 0.2408 0.2240 0.2301 0.1903 0.1831 0.1858 0.1607 0.1716 0.0547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.71102070 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400848.73761318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50305233 PAW double counting = 61531.39723238 -59908.06712426 entropy T*S EENTRO = 0.00819202 eigenvalues EBANDS = -2198.64655337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57053482 eV energy without entropy = -414.57872684 energy(sigma->0) = -414.57326550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15546 total energy-change (2. order) :-0.9709651E+00 (-0.7943613E-02) number of electron 674.0000008 magnetization 3.5285811 augmentation part 199.6515409 magnetization 3.7572812 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.713748 electrons x Angstroem Tr[quadrupol] -14417.121166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014904 eV added-field ion interaction -59.483555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45052E+00 rms(broyden)= 0.44903E+00 rms(prec ) = 0.51187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 18.8318 2.0591 2.0591 2.2212 2.2212 1.5251 1.0883 1.0883 1.0981 1.0981 0.6921 0.6921 0.6732 0.6732 0.5295 0.5295 0.5619 0.5619 0.2893 0.3598 0.3598 0.3714 0.3714 0.3072 0.1288 0.2842 0.2417 0.2417 0.2311 0.2240 0.0547 0.1902 0.1831 0.1857 0.1607 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.15376715 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400834.91959894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29010683 PAW double counting = 61597.93355670 -59975.41579474 entropy T*S EENTRO = 0.00933717 eigenvalues EBANDS = -2208.85413265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54149991 eV energy without entropy = -415.55083708 energy(sigma->0) = -415.54461230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14020 total energy-change (2. order) :-0.5205633E+00 (-0.3143077E-02) number of electron 674.0000008 magnetization 3.1337353 augmentation part 199.9763117 magnetization 2.7407653 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.690354 electrons x Angstroem Tr[quadrupol] -14417.043063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013943 eV added-field ion interaction -57.533869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20710E+00 rms(broyden)= 0.20493E+00 rms(prec ) = 0.23226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 19.9269 2.3206 2.3206 1.9948 1.9948 1.4336 1.2403 1.2403 1.0827 1.0827 0.6936 0.6936 0.6847 0.6847 0.5478 0.5478 0.5981 0.5981 0.2897 0.3598 0.3598 0.3888 0.3888 0.3242 0.1288 0.2909 0.2661 0.2482 0.2382 0.2242 0.2286 0.0547 0.1831 0.1902 0.1858 0.1607 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.10441398 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400821.91280625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62652869 PAW double counting = 61616.79756007 -59994.62340418 entropy T*S EENTRO = 0.00575105 eigenvalues EBANDS = -2223.32136518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06206325 eV energy without entropy = -416.06781430 energy(sigma->0) = -416.06398026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12820 total energy-change (2. order) :-0.4607113E+00 (-0.1545585E-02) number of electron 674.0000008 magnetization 2.7838573 augmentation part 200.0352339 magnetization 2.4155330 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.659801 electrons x Angstroem Tr[quadrupol] -14416.809364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012736 eV added-field ion interaction -53.019006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18743E+00 rms(broyden)= 0.18723E+00 rms(prec ) = 0.21352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 20.5612 2.4214 2.4214 1.9641 1.9641 1.4236 1.3594 1.3594 1.0708 1.0708 0.6937 0.6937 0.6867 0.6867 0.5786 0.5786 0.5796 0.5796 0.2898 0.5014 0.3598 0.3598 0.3630 0.3630 0.1288 0.3009 0.2834 0.0547 0.2488 0.2395 0.2291 0.2242 0.1607 0.1831 0.1857 0.1902 0.1998 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.62048365 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400806.75752215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08421649 PAW double counting = 61625.35609982 -60003.36851590 entropy T*S EENTRO = 0.00465213 eigenvalues EBANDS = -2242.72344712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52277453 eV energy without entropy = -416.52742666 energy(sigma->0) = -416.52432524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12145 total energy-change (2. order) :-0.1059974E+00 (-0.9458788E-03) number of electron 674.0000008 magnetization 2.0963770 augmentation part 200.0640935 magnetization 1.7696599 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.634422 electrons x Angstroem Tr[quadrupol] -14416.544682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011775 eV added-field ion interaction -49.086736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15660E+00 rms(broyden)= 0.15658E+00 rms(prec ) = 0.17896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2155 21.2371 2.5798 2.5798 1.9491 1.9491 1.4793 1.4319 1.4319 1.0594 1.0594 0.6918 0.6918 0.7232 0.7232 0.6385 0.6385 0.5703 0.5703 0.5709 0.2898 0.3598 0.3598 0.3708 0.3708 0.3197 0.2985 0.1288 0.2769 0.2405 0.2405 0.2313 0.2240 0.0547 0.1902 0.1831 0.1858 0.1607 0.1717 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.55371466 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400793.34073873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90811320 PAW double counting = 61630.18560163 -60008.30199253 entropy T*S EENTRO = 0.00328715 eigenvalues EBANDS = -2259.89801583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62877188 eV energy without entropy = -416.63205904 energy(sigma->0) = -416.62986760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12148 total energy-change (2. order) :-0.9447929E-01 (-0.1087978E-02) number of electron 674.0000008 magnetization 1.6507021 augmentation part 200.0839977 magnetization 1.4419873 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.617849 electrons x Angstroem Tr[quadrupol] -14416.152610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011168 eV added-field ion interaction -45.961068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12221E+00 rms(broyden)= 0.12220E+00 rms(prec ) = 0.13278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2184 21.6922 2.6430 2.6430 1.9483 1.9483 1.5124 1.4744 1.4744 1.0560 1.0560 0.8125 0.8125 0.6912 0.6912 0.6661 0.6661 0.5512 0.5512 0.5832 0.2898 0.3598 0.3598 0.4183 0.4183 0.3696 0.1288 0.3115 0.0547 0.2830 0.2751 0.2440 0.2389 0.2242 0.2293 0.1831 0.1902 0.1858 0.1607 0.1713 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.67998990 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400776.36409657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72591157 PAW double counting = 61629.91606727 -60008.08825593 entropy T*S EENTRO = 0.00280771 eigenvalues EBANDS = -2279.85693368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72325117 eV energy without entropy = -416.72605887 energy(sigma->0) = -416.72418707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11630 total energy-change (2. order) :-0.1712946E+00 (-0.8038478E-03) number of electron 674.0000008 magnetization 0.7022445 augmentation part 200.0985774 magnetization 0.5635511 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.588704 electrons x Angstroem Tr[quadrupol] -14415.825294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010139 eV added-field ion interaction -42.036488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12434E+00 rms(broyden)= 0.12434E+00 rms(prec ) = 0.13873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2301 22.1752 2.6416 2.6416 1.9490 1.9490 1.7972 1.5046 1.5046 1.0355 1.0355 0.9857 0.9857 0.6923 0.6923 0.6839 0.6839 0.6440 0.5580 0.5580 0.5624 0.2898 0.3598 0.3598 0.4106 0.3771 0.3347 0.1288 0.0547 0.3006 0.2848 0.2617 0.2398 0.2398 0.2241 0.2307 0.1902 0.1831 0.1858 0.1607 0.1713 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.60559825 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400761.02542021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49021398 PAW double counting = 61632.85663232 -60011.07010620 entropy T*S EENTRO = 0.00215404 eigenvalues EBANDS = -2299.01487654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89454580 eV energy without entropy = -416.89669985 energy(sigma->0) = -416.89526382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13209 total energy-change (2. order) :-0.9461214E-01 (-0.2433399E-02) number of electron 674.0000008 magnetization 0.3291281 augmentation part 200.1341297 magnetization 0.3427535 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.522477 electrons x Angstroem Tr[quadrupol] -14415.423665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007986 eV added-field ion interaction -24.836556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14585E+00 rms(broyden)= 0.14584E+00 rms(prec ) = 0.16520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2312 22.3538 2.6701 2.6701 2.2635 1.9504 1.9504 1.5484 1.5484 1.0267 1.0267 0.9939 0.9939 0.6925 0.6925 0.6942 0.6942 0.6379 0.6379 0.5578 0.5578 0.2898 0.4564 0.3598 0.3598 0.3715 0.3715 0.1288 0.3236 0.3050 0.0547 0.2853 0.2508 0.2419 0.2401 0.2241 0.2302 0.1902 0.1831 0.1858 0.1607 0.1713 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.80768356 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400728.31822097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26013669 PAW double counting = 61635.22517417 -60013.52211081 entropy T*S EENTRO = 0.00230990 eigenvalues EBANDS = -2348.70538906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98915795 eV energy without entropy = -416.99146785 energy(sigma->0) = -416.98992791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12687 total energy-change (2. order) :-0.5216682E-01 (-0.1690102E-02) number of electron 674.0000008 magnetization 0.2905156 augmentation part 200.1571817 magnetization 0.3399022 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.437329 electrons x Angstroem Tr[quadrupol] -14414.691161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005595 eV added-field ion interaction -15.569645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19324E+00 rms(broyden)= 0.19324E+00 rms(prec ) = 0.23082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2260 22.3005 2.9358 2.9358 2.2341 1.9480 1.9480 1.5950 1.5950 1.0295 1.0295 0.9984 0.9984 0.6925 0.6925 0.7188 0.7188 0.6282 0.6282 0.5597 0.5597 0.2898 0.5241 0.3598 0.3598 0.3962 0.3874 0.3697 0.1288 0.3104 0.0547 0.2850 0.2678 0.2530 0.2240 0.2393 0.2351 0.2319 0.1902 0.1831 0.1858 0.1607 0.1713 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.07698523 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400702.68212158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13004071 PAW double counting = 61641.90742861 -60020.27626777 entropy T*S EENTRO = 0.00200430 eigenvalues EBANDS = -2383.46065283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04132476 eV energy without entropy = -417.04332906 energy(sigma->0) = -417.04199286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12152 total energy-change (2. order) : 0.6712636E-01 (-0.1417572E-02) number of electron 674.0000008 magnetization 0.0941385 augmentation part 200.1694969 magnetization 0.1102771 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.362581 electrons x Angstroem Tr[quadrupol] -14413.592815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003846 eV added-field ion interaction -13.990286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21866E+00 rms(broyden)= 0.21866E+00 rms(prec ) = 0.25468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2320 22.3445 3.1936 3.1936 1.9468 1.9468 2.0943 1.7031 1.7031 1.0474 1.0474 1.0618 1.0618 0.6925 0.6925 0.7631 0.7631 0.2898 0.6279 0.6279 0.5648 0.5648 0.5879 0.5879 0.3598 0.3598 0.3919 0.3699 0.3351 0.1288 0.0547 0.2954 0.2852 0.2852 0.2478 0.2241 0.2390 0.2390 0.2308 0.1831 0.1902 0.1858 0.1607 0.1713 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.65809320 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400680.44310672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13224497 PAW double counting = 61652.44851899 -60030.90139431 entropy T*S EENTRO = 0.00187142 eigenvalues EBANDS = -2407.13168453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97419841 eV energy without entropy = -416.97606983 energy(sigma->0) = -416.97482221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12529 total energy-change (2. order) : 0.3374025E-01 (-0.2348070E-02) number of electron 674.0000008 magnetization -0.5109917 augmentation part 200.1838957 magnetization -0.4992685 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.294532 electrons x Angstroem Tr[quadrupol] -14412.540340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002538 eV added-field ion interaction -10.485846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25823E+00 rms(broyden)= 0.25823E+00 rms(prec ) = 0.28556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 22.6003 3.2533 1.7975 1.7975 2.0099 1.6465 1.6465 0.9804 0.9804 1.0078 0.2924 0.8575 0.6907 0.6907 0.6346 0.6346 0.5288 0.5288 0.5890 0.0565 0.4415 0.4036 0.4036 0.3613 0.3210 0.3210 0.3194 0.1401 0.1401 0.2893 0.2594 0.1649 0.1714 0.1924 0.1841 0.1854 0.2459 0.2273 0.2273 0.2327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.16384123 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400657.71916250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07811682 PAW double counting = 61661.40256038 -60039.94065535 entropy T*S EENTRO = 0.00149162 eigenvalues EBANDS = -2433.18790892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94045816 eV energy without entropy = -416.94194978 energy(sigma->0) = -416.94095536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10886 total energy-change (2. order) : 0.2948442E-01 (-0.7423139E-03) number of electron 674.0000008 magnetization -0.5584166 augmentation part 200.1859273 magnetization -0.4255886 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.325853 electrons x Angstroem Tr[quadrupol] -14412.719182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003106 eV added-field ion interaction -9.656462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27017E+00 rms(broyden)= 0.27017E+00 rms(prec ) = 0.28188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1868 22.5991 3.2513 1.8252 1.8252 1.9872 1.6427 1.6427 0.9822 0.9822 0.9781 0.8923 0.2461 0.7166 0.7166 0.5925 0.5925 0.5189 0.5189 0.5805 0.4723 0.4723 0.0531 0.0531 0.4214 0.3699 0.3246 0.3246 0.3188 0.1443 0.2867 0.1651 0.1712 0.1866 0.1871 0.1871 0.2410 0.2410 0.2448 0.2448 0.2257 0.2312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.99265677 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400658.62140327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05682514 PAW double counting = 61653.70424842 -60032.23718045 entropy T*S EENTRO = 0.00179480 eigenvalues EBANDS = -2433.06917371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91097374 eV energy without entropy = -416.91276854 energy(sigma->0) = -416.91157201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10502 total energy-change (2. order) :-0.5799599E-01 (-0.1756389E-03) number of electron 674.0000008 magnetization -0.5530616 augmentation part 200.1869383 magnetization -0.4135307 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.321891 electrons x Angstroem Tr[quadrupol] -14412.564969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003031 eV added-field ion interaction -10.499474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28247E+00 rms(broyden)= 0.28247E+00 rms(prec ) = 0.29288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2053 22.7932 3.2859 1.8545 1.8545 2.1161 1.6098 1.6098 1.0608 0.9719 0.9719 1.0204 0.3368 0.8961 0.7470 0.7470 0.6651 0.6651 0.5972 0.5177 0.5177 0.5000 0.4525 0.3680 0.3680 0.0550 0.3717 0.3536 0.3261 0.3006 0.1527 0.1527 0.2842 0.2665 0.2450 0.2373 0.2253 0.2253 0.1649 0.1718 0.1950 0.1856 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.14971969 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400656.40019769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97920873 PAW double counting = 61654.03671671 -60032.57150545 entropy T*S EENTRO = 0.00182521 eigenvalues EBANDS = -2434.42599550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96896973 eV energy without entropy = -416.97079495 energy(sigma->0) = -416.96957814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11057 total energy-change (2. order) :-0.9456736E-01 (-0.7604100E-03) number of electron 674.0000008 magnetization -0.4860974 augmentation part 200.1880454 magnetization -0.3393045 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.331829 electrons x Angstroem Tr[quadrupol] -14412.736986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003221 eV added-field ion interaction -10.823612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25007E+00 rms(broyden)= 0.25007E+00 rms(prec ) = 0.26238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 22.9396 3.3074 1.9205 1.8680 1.8680 2.0527 1.6005 1.6005 0.9716 0.9716 1.1361 0.3163 0.8955 0.7656 0.7656 0.7121 0.7121 0.5036 0.5036 0.5861 0.5265 0.0552 0.4555 0.3558 0.3558 0.3780 0.3780 0.3496 0.1514 0.1514 0.2968 0.2930 0.2930 0.1649 0.1714 0.1828 0.1856 0.1952 0.2622 0.2244 0.2244 0.2451 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.82539225 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400659.26531669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91506444 PAW double counting = 61654.21620643 -60032.75968361 entropy T*S EENTRO = 0.00180193 eigenvalues EBANDS = -2431.25826039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06353709 eV energy without entropy = -417.06533902 energy(sigma->0) = -417.06413773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12041 total energy-change (2. order) :-0.9948255E-01 (-0.1289649E-02) number of electron 674.0000008 magnetization -0.3301334 augmentation part 200.1862763 magnetization -0.1792958 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.345358 electrons x Angstroem Tr[quadrupol] -14412.885705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003489 eV added-field ion interaction -11.264927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20682E+00 rms(broyden)= 0.20682E+00 rms(prec ) = 0.22002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 22.9982 2.6354 3.3119 1.8796 1.8796 1.9305 1.6392 1.6392 0.9715 0.9715 1.1258 0.3002 0.8117 0.8117 0.9162 0.7524 0.7524 0.4950 0.4950 0.5833 0.5833 0.5606 0.4625 0.0566 0.3448 0.3448 0.3747 0.3703 0.1430 0.1430 0.3227 0.3068 0.2907 0.1650 0.1714 0.1938 0.1855 0.1836 0.2690 0.2587 0.2248 0.2248 0.2451 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.38380946 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400662.32539367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84219465 PAW double counting = 61656.13741867 -60034.69419283 entropy T*S EENTRO = 0.00185731 eigenvalues EBANDS = -2427.76997179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16301964 eV energy without entropy = -417.16487695 energy(sigma->0) = -417.16363874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12235 total energy-change (2. order) :-0.7970680E-01 (-0.1044728E-02) number of electron 674.0000008 magnetization 0.0412668 augmentation part 200.1803937 magnetization 0.1793901 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.353812 electrons x Angstroem Tr[quadrupol] -14412.942514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003662 eV added-field ion interaction -11.540653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16779E+00 rms(broyden)= 0.16779E+00 rms(prec ) = 0.18309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 19.4920 3.0220 2.7407 2.1331 1.7081 1.7081 1.3612 1.1504 1.1504 1.0077 1.0077 0.3373 0.7388 0.7388 0.6488 0.6488 0.5631 0.5631 0.4714 0.4714 0.5035 0.0488 0.4363 0.1366 0.1366 0.3730 0.3341 0.3082 0.3082 0.2904 0.1663 0.1729 0.1835 0.1883 0.2092 0.2248 0.2689 0.2412 0.2523 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.10791033 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400664.54827558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78551030 PAW double counting = 61658.93073624 -60037.49016714 entropy T*S EENTRO = 0.00184037 eigenvalues EBANDS = -2425.29153954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24272644 eV energy without entropy = -417.24456681 energy(sigma->0) = -417.24333990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13027 total energy-change (2. order) :-0.6875118E-01 (-0.1467726E-02) number of electron 674.0000008 magnetization -0.1908381 augmentation part 200.1674322 magnetization -0.1140089 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.346655 electrons x Angstroem Tr[quadrupol] -14412.868040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003516 eV added-field ion interaction -11.307218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13672E+00 rms(broyden)= 0.13672E+00 rms(prec ) = 0.16653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1826 19.5872 3.4753 2.7509 2.4615 1.7246 1.7246 1.4635 1.1775 1.1775 0.9988 0.9988 0.3383 0.7676 0.7676 0.7849 0.6241 0.6241 0.5354 0.5354 0.5442 0.5442 0.0482 0.4376 0.1372 0.1372 0.3793 0.3676 0.3179 0.3093 0.3093 0.2904 0.1663 0.1729 0.1835 0.1882 0.2092 0.2248 0.2681 0.2412 0.2457 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.34149180 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400665.06086215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74786338 PAW double counting = 61664.52480981 -60043.07485275 entropy T*S EENTRO = 0.00164789 eigenvalues EBANDS = -2425.05283415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31147762 eV energy without entropy = -417.31312551 energy(sigma->0) = -417.31202692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13537 total energy-change (2. order) :-0.8254184E-01 (-0.1752619E-02) number of electron 674.0000008 magnetization -0.3225959 augmentation part 200.1729364 magnetization -0.2019230 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.338815 electrons x Angstroem Tr[quadrupol] -14412.439712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003358 eV added-field ion interaction -9.029698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87516E-01 rms(broyden)= 0.87515E-01 rms(prec ) = 0.10862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2071 20.0689 3.5647 3.1125 2.5626 1.7280 1.7280 1.4941 1.4941 0.9986 0.9986 1.1182 1.1182 0.3307 0.8233 0.8233 0.6438 0.6438 0.5940 0.5940 0.5161 0.5161 0.0490 0.4377 0.1469 0.1469 0.4144 0.3755 0.3620 0.1720 0.1665 0.1816 0.1877 0.2091 0.2091 0.3028 0.2935 0.2935 0.2730 0.2730 0.2402 0.2454 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.61916894 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400655.34657022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64032882 PAW double counting = 61659.54574715 -60038.07979450 entropy T*S EENTRO = 0.00179074 eigenvalues EBANDS = -2437.03594895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39401946 eV energy without entropy = -417.39581021 energy(sigma->0) = -417.39461638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12854 total energy-change (2. order) :-0.6399160E-01 (-0.3730483E-03) number of electron 674.0000008 magnetization -0.4113877 augmentation part 200.1739955 magnetization -0.2795561 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.315815 electrons x Angstroem Tr[quadrupol] -14411.771232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002918 eV added-field ion interaction -7.474469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75343E-01 rms(broyden)= 0.75342E-01 rms(prec ) = 0.93645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2313 20.8062 3.5728 3.6994 2.5496 1.7307 1.7307 1.7051 1.7051 1.1894 1.1894 0.9980 0.9980 0.3302 0.8025 0.8025 0.6489 0.6489 0.5894 0.5894 0.5292 0.5292 0.0491 0.4480 0.1530 0.1530 0.3944 0.3944 0.3715 0.3249 0.2974 0.2974 0.3013 0.2886 0.1666 0.1719 0.1814 0.1877 0.2089 0.2089 0.2701 0.2395 0.2450 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.17483891 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400642.44134586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55386315 PAW double counting = 61658.50322548 -60037.03312183 entropy T*S EENTRO = 0.00179882 eigenvalues EBANDS = -2451.47852828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45801106 eV energy without entropy = -417.45980988 energy(sigma->0) = -417.45861067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12528 total energy-change (2. order) :-0.6799766E-01 (-0.2415332E-03) number of electron 674.0000008 magnetization -0.5014373 augmentation part 200.1720681 magnetization -0.3699011 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.294060 electrons x Angstroem Tr[quadrupol] -14411.013875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002530 eV added-field ion interaction -6.959584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64896E-01 rms(broyden)= 0.64896E-01 rms(prec ) = 0.80296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2453 21.2092 3.5653 4.1717 2.5113 1.7539 1.7539 1.8334 1.8334 1.2135 1.2135 1.0009 1.0009 0.3291 0.7770 0.7770 0.7061 0.6168 0.6168 0.6006 0.6006 0.5398 0.5024 0.5024 0.0497 0.4432 0.1410 0.1410 0.3828 0.3678 0.1663 0.1733 0.1826 0.1876 0.2096 0.2183 0.3236 0.3049 0.3049 0.2908 0.2786 0.2664 0.2390 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.69011217 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400629.34031266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46644160 PAW double counting = 61659.18285196 -60037.71367985 entropy T*S EENTRO = 0.00168559 eigenvalues EBANDS = -2465.07436610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52600873 eV energy without entropy = -417.52769432 energy(sigma->0) = -417.52657059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11760 total energy-change (2. order) :-0.5039811E-01 (-0.1128128E-03) number of electron 674.0000008 magnetization -0.5405866 augmentation part 200.1720091 magnetization -0.4005965 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.293608 electrons x Angstroem Tr[quadrupol] -14410.624815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002522 eV added-field ion interaction -6.948888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49724E-01 rms(broyden)= 0.49723E-01 rms(prec ) = 0.54145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0848 13.8662 4.2439 3.3280 2.0833 1.4394 1.4394 1.7816 1.5895 1.5895 0.3529 0.9072 0.9072 0.7418 0.7418 0.7308 0.5734 0.5734 0.5716 0.4796 0.4796 0.4802 0.0499 0.1345 0.1345 0.3909 0.3619 0.3466 0.1661 0.1737 0.1858 0.1858 0.2122 0.3057 0.2967 0.2711 0.2711 0.2756 0.2467 0.2467 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.70081560 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400622.94102918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40014614 PAW double counting = 61658.89525864 -60037.43058807 entropy T*S EENTRO = 0.00162345 eigenvalues EBANDS = -2471.46389198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57640684 eV energy without entropy = -417.57803029 energy(sigma->0) = -417.57694799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11261 total energy-change (2. order) :-0.3258910E-01 (-0.6731185E-04) number of electron 674.0000008 magnetization -0.5346966 augmentation part 200.1724501 magnetization -0.3931505 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.298529 electrons x Angstroem Tr[quadrupol] -14410.419448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002607 eV added-field ion interaction -7.065343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43510E-01 rms(broyden)= 0.43509E-01 rms(prec ) = 0.45176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0798 13.9094 4.3711 3.3175 1.5596 1.5596 1.9944 1.8942 1.5824 1.5824 0.9312 0.9312 0.3534 0.7596 0.7596 0.7390 0.6309 0.6309 0.5650 0.4801 0.4801 0.4907 0.0515 0.1424 0.1424 0.3912 0.3634 0.3470 0.1661 0.1743 0.1743 0.1814 0.1874 0.3093 0.3093 0.2971 0.2704 0.2704 0.2404 0.2404 0.2488 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.58427563 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400620.14391542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35838922 PAW double counting = 61659.27445135 -60037.81652668 entropy T*S EENTRO = 0.00136326 eigenvalues EBANDS = -2474.12829186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60899593 eV energy without entropy = -417.61035920 energy(sigma->0) = -417.60945035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10559 total energy-change (2. order) :-0.2546160E-01 (-0.2235471E-04) number of electron 674.0000008 magnetization -0.4137652 augmentation part 200.1714400 magnetization -0.2795279 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.298928 electrons x Angstroem Tr[quadrupol] -14410.324661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002614 eV added-field ion interaction -7.074786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43206E-01 rms(broyden)= 0.43205E-01 rms(prec ) = 0.45039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0905 14.1334 4.7840 3.3148 2.0624 2.0624 1.5537 1.5537 1.5515 1.5515 0.3560 0.9184 0.9184 0.8052 0.8052 0.7366 0.7366 0.7322 0.5501 0.4890 0.4890 0.4918 0.0504 0.3828 0.3828 0.1389 0.1389 0.3841 0.3633 0.1661 0.1741 0.1839 0.1839 0.3205 0.2125 0.2971 0.2809 0.2809 0.2692 0.2692 0.2467 0.2424 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.57482567 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400618.85087168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33094644 PAW double counting = 61659.01366888 -60037.55083670 entropy T*S EENTRO = 0.00142010 eigenvalues EBANDS = -2475.41486881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63445753 eV energy without entropy = -417.63587764 energy(sigma->0) = -417.63493090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10955 total energy-change (2. order) :-0.3399992E-01 (-0.2632718E-04) number of electron 674.0000008 magnetization -0.2193205 augmentation part 200.1683876 magnetization -0.1153104 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.302336 electrons x Angstroem Tr[quadrupol] -14409.542731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002674 eV added-field ion interaction -19.784269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38009E-01 rms(broyden)= 0.38009E-01 rms(prec ) = 0.41025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1185 14.1008 5.7001 3.3161 2.3261 2.3261 1.4859 1.4859 1.5327 1.5327 1.0692 1.0692 0.9523 0.9523 0.3514 0.7510 0.6721 0.6721 0.5589 0.5589 0.0490 0.5352 0.4549 0.4549 0.4878 0.1334 0.1334 0.3851 0.3652 0.3341 0.1659 0.1727 0.1849 0.1849 0.3033 0.3033 0.2957 0.2203 0.2803 0.2671 0.2342 0.2404 0.2460 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.86528231 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400618.13360802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29906055 PAW double counting = 61660.33727987 -60038.87302730 entropy T*S EENTRO = 0.00121226 eigenvalues EBANDS = -2463.42591567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66845745 eV energy without entropy = -417.66966971 energy(sigma->0) = -417.66886154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11965 total energy-change (2. order) :-0.3843440E-01 (-0.5583114E-04) number of electron 674.0000008 magnetization -0.1909893 augmentation part 200.1643854 magnetization -0.1346305 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.309677 electrons x Angstroem Tr[quadrupol] -14409.192286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002806 eV added-field ion interaction -23.960499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32816E-01 rms(broyden)= 0.32816E-01 rms(prec ) = 0.39084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 14.1193 6.7584 3.3169 2.5973 2.5973 1.4460 1.4460 1.5970 1.5970 1.3017 1.3017 0.9516 0.9516 0.3530 0.6334 0.6334 0.6942 0.6123 0.6123 0.5251 0.5251 0.5026 0.5026 0.0480 0.4467 0.1279 0.1279 0.3718 0.3615 0.1659 0.1844 0.1844 0.1729 0.3259 0.3058 0.2989 0.2927 0.2204 0.2688 0.2664 0.2352 0.2378 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.68892078 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400617.41181327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26349512 PAW double counting = 61662.56735244 -60041.10854706 entropy T*S EENTRO = 0.00107104 eigenvalues EBANDS = -2459.96862947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70689185 eV energy without entropy = -417.70796289 energy(sigma->0) = -417.70724887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11537 total energy-change (2. order) :-0.2185962E-01 (-0.3746138E-04) number of electron 674.0000008 magnetization -0.0098136 augmentation part 200.1650831 magnetization 0.0335702 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.320302 electrons x Angstroem Tr[quadrupol] -14409.168297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003001 eV added-field ion interaction -24.782546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30879E-01 rms(broyden)= 0.30879E-01 rms(prec ) = 0.37369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0547 7.9931 7.9931 3.0383 2.5672 2.5672 1.7475 0.9462 0.9462 1.2498 1.2498 0.3733 0.9851 0.9851 0.5888 0.5888 0.7366 0.6408 0.6408 0.6380 0.0454 0.5140 0.4577 0.4577 0.1370 0.1370 0.3953 0.3671 0.1663 0.1715 0.1843 0.3168 0.3022 0.2984 0.2776 0.2714 0.2593 0.2447 0.2331 0.2369 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.86667825 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400618.23688557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24020152 PAW double counting = 61661.39001296 -60039.93095174 entropy T*S EENTRO = 0.00106783 eigenvalues EBANDS = -2458.32013329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72875147 eV energy without entropy = -417.72981930 energy(sigma->0) = -417.72910741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11681 total energy-change (2. order) :-0.7889802E-02 (-0.5138820E-04) number of electron 674.0000008 magnetization -0.0045669 augmentation part 200.1615311 magnetization -0.0015754 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.322031 electrons x Angstroem Tr[quadrupol] -14409.275524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003034 eV added-field ion interaction -22.994707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25416E-01 rms(broyden)= 0.25416E-01 rms(prec ) = 0.29584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0695 8.4503 8.4503 3.0390 2.5600 2.5600 1.7128 1.4725 0.9373 0.9373 1.1865 1.1865 0.3733 0.9584 0.5815 0.5815 0.7037 0.7037 0.6466 0.6466 0.5131 0.5131 0.0469 0.5015 0.1377 0.1377 0.3928 0.3749 0.3460 0.1662 0.1715 0.1842 0.3147 0.3020 0.2949 0.2784 0.2716 0.2609 0.2447 0.2331 0.2370 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.65448423 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400619.61641551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24043474 PAW double counting = 61663.28665066 -60041.82680181 entropy T*S EENTRO = 0.00111378 eigenvalues EBANDS = -2458.73736594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73664127 eV energy without entropy = -417.73775505 energy(sigma->0) = -417.73701253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9951 total energy-change (2. order) :-0.4108873E-02 (-0.1490355E-04) number of electron 674.0000008 magnetization 0.0122912 augmentation part 200.1622353 magnetization 0.0120458 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.323992 electrons x Angstroem Tr[quadrupol] -14409.350784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003071 eV added-field ion interaction -21.201360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24346E-01 rms(broyden)= 0.24346E-01 rms(prec ) = 0.28906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0849 8.7675 8.7675 3.0438 2.7587 2.4449 1.7517 1.7517 1.2850 1.2850 0.9421 0.9421 0.3730 0.8014 0.8014 0.5741 0.5741 0.7451 0.6591 0.6591 0.5199 0.5199 0.5524 0.0466 0.4711 0.1382 0.1382 0.3942 0.3721 0.1660 0.1718 0.1846 0.3191 0.3037 0.3037 0.2894 0.2707 0.2655 0.2627 0.2332 0.2363 0.2363 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.44779406 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400619.40715143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23777951 PAW double counting = 61662.85361004 -60041.39110682 entropy T*S EENTRO = 0.00109556 eigenvalues EBANDS = -2460.74402962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74075015 eV energy without entropy = -417.74184571 energy(sigma->0) = -417.74111533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9231 total energy-change (2. order) :-0.1518060E-02 (-0.1122042E-04) number of electron 674.0000008 magnetization -0.0044651 augmentation part 200.1630010 magnetization -0.0081319 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.327377 electrons x Angstroem Tr[quadrupol] -14409.426589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003135 eV added-field ion interaction -20.446090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23188E-01 rms(broyden)= 0.23188E-01 rms(prec ) = 0.28431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 9.0920 9.0920 3.0517 2.6522 2.6522 1.6613 1.6613 1.5809 0.9448 0.9448 1.0736 1.0736 0.3719 0.5722 0.5722 0.8084 0.6864 0.6864 0.6708 0.6708 0.5536 0.5271 0.0432 0.4345 0.4345 0.1380 0.1380 0.3953 0.3621 0.1658 0.1720 0.1848 0.3163 0.3085 0.2938 0.2756 0.2672 0.2672 0.2289 0.2358 0.2358 0.2480 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.20300019 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400620.04336170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24020864 PAW double counting = 61662.38445382 -60040.91881198 entropy T*S EENTRO = 0.00106577 eigenvalues EBANDS = -2460.87008150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74226821 eV energy without entropy = -417.74333397 energy(sigma->0) = -417.74262346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8810 total energy-change (2. order) :-0.1287354E-02 (-0.8754306E-05) number of electron 674.0000008 magnetization 0.0164799 augmentation part 200.1641318 magnetization 0.0151772 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.327646 electrons x Angstroem Tr[quadrupol] -14409.476920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003141 eV added-field ion interaction -19.485304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22419E-01 rms(broyden)= 0.22419E-01 rms(prec ) = 0.27653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1161 9.5230 9.5230 3.0601 2.8047 2.8047 1.7721 1.7721 1.5824 0.9438 0.9438 1.1883 1.1883 0.3717 0.5725 0.5725 0.7809 0.7809 0.7320 0.6780 0.6780 0.6567 0.5407 0.0428 0.4153 0.4153 0.1369 0.1369 0.3947 0.3673 0.1659 0.1715 0.1850 0.2143 0.3186 0.3081 0.2974 0.3038 0.2730 0.2669 0.2617 0.2511 0.2336 0.2395 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.16378113 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400619.90947654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23969431 PAW double counting = 61661.95094804 -60040.48226761 entropy T*S EENTRO = 0.00109186 eigenvalues EBANDS = -2461.96858531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74355556 eV energy without entropy = -417.74464742 energy(sigma->0) = -417.74391951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8174 total energy-change (2. order) :-0.5008583E-03 (-0.5549605E-05) number of electron 674.0000008 magnetization -0.0024501 augmentation part 200.1644889 magnetization -0.0080623 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.327168 electrons x Angstroem Tr[quadrupol] -14409.537809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003131 eV added-field ion interaction -18.480749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21546E-01 rms(broyden)= 0.21546E-01 rms(prec ) = 0.26150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9671 7.5585 5.2733 2.1869 2.8164 2.1209 1.7281 1.7281 0.4163 1.1864 1.1864 0.8479 0.8479 0.8456 0.8281 0.7123 0.7123 0.7522 0.6452 0.6452 0.0566 0.0566 0.5137 0.5137 0.4014 0.3603 0.1652 0.1740 0.1960 0.1960 0.3359 0.3111 0.2965 0.2965 0.2766 0.2697 0.2346 0.2590 0.2401 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.16834503 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400620.08263797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24158367 PAW double counting = 61662.27521271 -60040.80545383 entropy T*S EENTRO = 0.00109598 eigenvalues EBANDS = -2462.80346058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74405642 eV energy without entropy = -417.74515240 energy(sigma->0) = -417.74442175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7546 total energy-change (2. order) :-0.4733478E-04 (-0.4618540E-05) number of electron 674.0000008 magnetization 0.0135060 augmentation part 200.1656766 magnetization 0.0134957 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.326987 electrons x Angstroem Tr[quadrupol] -14409.559911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003128 eV added-field ion interaction -18.470539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21035E-01 rms(broyden)= 0.21035E-01 rms(prec ) = 0.25790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9805 8.0075 5.3215 2.2092 2.6604 2.6604 1.7263 1.7263 1.1911 1.1911 0.4143 0.8055 0.8055 0.9021 0.9021 0.8272 0.6964 0.6964 0.6865 0.6865 0.5397 0.5397 0.0531 0.0531 0.4370 0.3991 0.3516 0.1652 0.1740 0.1934 0.1934 0.3363 0.3139 0.3025 0.2855 0.2229 0.2399 0.2481 0.2481 0.2477 0.2699 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.17855846 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400620.18271280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24224522 PAW double counting = 61662.31049656 -60040.84157324 entropy T*S EENTRO = 0.00109037 eigenvalues EBANDS = -2462.71346689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74410375 eV energy without entropy = -417.74519412 energy(sigma->0) = -417.74446721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8079 total energy-change (2. order) :-0.5590498E-03 (-0.5414739E-05) number of electron 674.0000008 magnetization 0.0089657 augmentation part 200.1663077 magnetization 0.0057078 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.324516 electrons x Angstroem Tr[quadrupol] -14409.536952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003081 eV added-field ion interaction -18.330948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20211E-01 rms(broyden)= 0.20210E-01 rms(prec ) = 0.24790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9938 8.1580 5.3536 2.1953 2.8902 2.8902 1.7289 1.7289 1.3043 1.3043 0.4165 0.8125 0.8125 0.9993 0.9993 0.8357 0.7173 0.7173 0.7066 0.6780 0.6003 0.5406 0.0553 0.0553 0.4634 0.4018 0.3873 0.3428 0.1650 0.1740 0.1836 0.1966 0.2044 0.3164 0.3000 0.3101 0.2810 0.2697 0.2645 0.2401 0.2461 0.2461 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.31819663 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400619.61571167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24362126 PAW double counting = 61662.89861511 -60041.42982355 entropy T*S EENTRO = 0.00109347 eigenvalues EBANDS = -2463.42191261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74466280 eV energy without entropy = -417.74575628 energy(sigma->0) = -417.74502729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7218 total energy-change (2. order) :-0.3581081E-06 (-0.2753894E-05) number of electron 674.0000008 magnetization 0.0089657 augmentation part 200.1663077 magnetization 0.0057078 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.322548 electrons x Angstroem Tr[quadrupol] -14409.536860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003044 eV added-field ion interaction -18.219779 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.42940307 Ewald energy TEWEN = 350652.31062525 -Hartree energ DENC = -400619.31904956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24498030 PAW double counting = 61662.96412216 -60041.49502098 entropy T*S EENTRO = 0.00110322 eigenvalues EBANDS = -2463.83145993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74466316 eV energy without entropy = -417.74576638 energy(sigma->0) = -417.74503090 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.64400 E6 (eV) : -19.8978 E8 (eV) : -17.7462 % 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 386353.07229385537.24662************ -289.96459 131.54624 170.85616 Hartree396523.21733395870.89774************ -150.57527 107.24254 177.85256 E(xc) -2990.11763 -2990.77648 -3010.10858 -0.54411 0.09409 -0.12795 Local ************************800891.28332 416.86617 -232.85883 -349.04109 n-local 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0.731E+01 -.284E+01 -.480E-01 -.830E-01 -.682E-01 ----------------------------------------------------------------------------------------------- -.349E+02 0.588E+01 0.223E+02 -.995E-13 0.114E-12 0.728E-11 0.349E+02 -.634E+01 -.207E+01 -.298E-01 0.447E+00 -.202E+02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05030 6.38719 29.05063 -0.000150 -0.000353 -0.008474 9.66567 8.78522 29.04790 0.000414 0.000771 -0.009529 8.28121 6.38764 29.05220 0.002176 0.000634 -0.010811 6.89410 8.78716 29.04543 0.001090 0.002207 -0.011962 12.43800 3.98463 0.00277 -0.001088 0.001675 -0.000332 11.05139 1.58608 29.04930 0.000181 0.002458 -0.005506 9.66636 3.98508 29.04724 0.001384 0.000624 -0.009118 2.73661 1.58718 0.00260 0.002879 0.000326 0.005757 15.20881 8.78816 29.04814 -0.002587 0.003057 -0.019790 13.82187 6.38664 0.00022 -0.001240 -0.001115 -0.009157 12.43739 8.78647 29.04752 -0.000580 -0.000111 -0.011997 5.50882 6.38724 0.00059 -0.002731 0.001602 -0.018156 8.28146 1.58444 29.04909 0.001007 -0.001399 -0.009225 6.89446 3.98536 29.05207 -0.000116 -0.002635 -0.018843 5.50747 1.58427 0.00164 -0.001800 0.000071 -0.001873 4.12114 3.98521 0.00016 -0.001744 -0.002048 0.003792 12.43710 7.18254 2.29192 -0.000108 -0.000032 -0.001128 11.05332 4.78420 2.29130 0.003224 0.000545 0.004685 9.66679 7.18411 2.29737 0.003371 0.001085 -0.001133 13.82737 4.78100 2.30374 0.005079 0.000167 0.016882 11.05061 9.58470 2.29173 -0.000421 -0.002966 0.002238 4.12379 2.38866 2.30749 0.001461 0.001785 0.019455 8.28288 9.58658 2.28868 0.004798 -0.000673 0.003705 12.44933 2.38919 2.30415 0.005274 0.002108 0.008175 8.28093 4.78383 2.28975 0.004970 -0.001840 -0.013900 6.89599 7.18471 2.29133 0.000273 0.007866 -0.017697 5.50683 4.78242 2.29503 -0.002051 -0.000108 0.000708 15.20860 7.18089 2.28887 0.000861 0.000600 -0.002231 9.66858 2.38443 2.29308 0.006646 -0.002263 -0.005794 13.82338 9.58683 2.29149 0.003450 0.002277 -0.002656 6.88904 2.38554 2.29254 -0.001170 -0.001720 0.001162 16.59800 9.58882 2.28794 0.001068 0.008021 -0.010851 5.50051 3.18303 4.56368 -0.003739 0.011084 0.001798 4.12552 5.58053 4.55882 0.001637 0.002231 -0.006333 2.75534 3.18853 4.59341 0.000441 0.008112 0.009471 12.43512 5.57869 4.55191 0.006150 0.006541 0.001341 6.89736 0.78179 4.55004 -0.005028 0.007904 -0.005419 11.05527 7.98104 4.54963 0.001814 0.000254 -0.005346 4.12222 0.77526 4.55370 0.000021 0.002866 0.001173 13.82721 7.98556 4.54205 0.004727 0.000144 -0.010979 9.66672 5.57554 4.55444 0.007829 -0.003047 -0.016022 8.28525 3.17279 4.53858 0.000902 0.002381 -0.011456 6.90190 5.58602 4.54107 -0.003978 0.007996 -0.022123 11.05838 3.17655 4.54836 0.010320 0.002525 0.000063 8.27897 7.98245 4.54953 0.003789 0.013873 -0.018443 1.35349 0.78374 4.54876 0.010125 0.010933 0.000482 5.50686 7.99113 4.53551 0.000155 0.011578 -0.022607 9.66947 0.78152 4.55286 0.005396 0.005585 -0.009164 6.90951 3.96892 6.78736 -0.015774 0.023693 -0.035667 5.51098 1.55626 6.84674 -0.003650 0.010387 0.009059 4.11353 3.99235 6.91183 -0.037515 -0.010667 -0.007328 8.28695 1.56632 6.85963 -0.006461 0.013937 -0.001510 5.52289 6.40717 6.81624 0.001795 0.010205 -0.012468 15.21127 8.78034 6.85109 0.004147 0.014187 -0.007511 13.81090 6.39412 6.83335 -0.005915 0.022583 0.012102 12.43921 8.77474 6.84906 -0.002203 0.007283 0.005122 2.73458 1.56027 6.85443 -0.002409 0.012077 0.031772 12.42363 3.97555 6.85370 -0.010271 0.013323 0.025447 11.05326 1.57265 6.85214 0.004997 0.009799 0.011489 9.67721 3.97405 6.85345 -0.001919 0.003124 -0.014119 9.66733 8.76993 6.85043 0.004716 0.017069 0.012325 8.29448 6.38125 6.86358 -0.007371 0.010641 -0.023597 6.89928 8.77655 6.84794 -0.000154 0.015027 -0.005275 11.04929 6.37520 6.85274 0.012271 0.012637 0.009858 7.63189 3.51925 9.38102 -0.000876 0.125053 -0.271419 7.57122 5.08476 9.17053 -0.057907 -0.206917 -0.060816 5.33637 4.38241 9.34099 -0.108509 -0.099400 -0.077837 4.16144 5.39949 9.30133 -0.159061 -0.022854 -0.105301 7.02168 4.28951 9.39468 0.299312 -0.155673 0.166598 4.35078 4.44188 9.22092 -0.064911 -0.115968 0.085206 8.72137 4.29221 11.63402 -0.531196 0.182893 0.351000 6.53948 5.52684 11.96133 0.318756 -0.086181 0.174819 7.29330 4.28572 11.94704 0.295724 0.082169 -0.024781 ----------------------------------------------------------------------------------- total drift: -0.001025 -0.011418 0.023101 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3886650314 eV energy without entropy= -455.3897682551 energy(sigma->0) = -455.38903277 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 7.790 2 0.375 0.214 7.201 7.790 3 0.375 0.215 7.200 7.790 4 0.375 0.213 7.202 7.790 5 0.375 0.214 7.200 7.790 6 0.375 0.213 7.203 7.791 7 0.375 0.214 7.201 7.790 8 0.375 0.214 7.201 7.790 9 0.375 0.213 7.203 7.791 10 0.375 0.214 7.202 7.790 11 0.375 0.214 7.202 7.790 12 0.375 0.214 7.201 7.790 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.790 15 0.375 0.214 7.201 7.790 16 0.376 0.213 7.201 7.790 17 0.365 0.273 7.196 7.835 18 0.365 0.273 7.197 7.835 19 0.366 0.273 7.196 7.834 20 0.365 0.273 7.197 7.834 21 0.365 0.273 7.196 7.834 22 0.366 0.273 7.196 7.835 23 0.365 0.273 7.197 7.835 24 0.365 0.272 7.198 7.835 25 0.366 0.274 7.196 7.835 26 0.366 0.274 7.196 7.835 27 0.365 0.273 7.197 7.836 28 0.365 0.273 7.198 7.836 29 0.366 0.273 7.194 7.833 30 0.365 0.273 7.195 7.833 31 0.365 0.273 7.199 7.836 32 0.365 0.273 7.194 7.833 33 0.366 0.275 7.194 7.835 34 0.365 0.272 7.198 7.836 35 0.366 0.274 7.191 7.830 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.197 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.198 7.837 41 0.365 0.272 7.198 7.835 42 0.367 0.275 7.196 7.837 43 0.366 0.275 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.198 7.839 48 0.365 0.273 7.199 7.837 49 0.370 0.226 7.211 7.807 50 0.374 0.212 7.210 7.797 51 0.352 0.225 7.183 7.760 52 0.376 0.215 7.206 7.797 53 0.377 0.217 7.216 7.810 54 0.376 0.216 7.201 7.793 55 0.377 0.217 7.209 7.803 56 0.376 0.217 7.200 7.793 57 0.374 0.213 7.207 7.793 58 0.375 0.214 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.217 7.205 7.799 61 0.377 0.217 7.199 7.793 62 0.378 0.218 7.208 7.804 63 0.377 0.217 7.199 7.793 64 0.377 0.217 7.200 7.793 65 1.152 0.621 0.349 2.122 66 1.136 0.615 0.340 2.092 67 1.151 0.704 0.345 2.200 68 1.170 0.625 0.350 2.144 69 0.147 0.642 0.000 0.789 70 0.147 0.638 0.000 0.786 71 0.155 0.623 0.000 0.779 72 0.155 0.624 0.000 0.779 73 0.523 0.696 0.110 1.329 -------------------------------------------------- tot 29.42 21.42 462.28 513.12 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): 5526.705 User time (sec): 5284.143 System time (sec): 242.562 Elapsed time (sec): 5532.036 Maximum memory used (kb): 209684. Average memory used (kb): N/A Minor page faults: 591710 Major page faults: 7 Voluntary context switches: 3514