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 2024.09.24 07:14:45 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.79 19 2.80 4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.914 0.415 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 8 2.77 9 2.77 32 2.79 29 2.79 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.78 24 2.79 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.80 30 2.80 32 2.80 10 0.914 0.665 1.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.164 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 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 2.79 20 2.80 22 2.80 17 0.748 0.748 0.079- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 36 2.78 10 2.79 1 2.79 11 2.80 18 0.748 0.498 0.079- 41 2.76 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 44 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 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.77 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 38 2.77 19 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 39 2.78 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.77 27 2.77 23 2.77 21 2.77 35 2.79 16 2.80 8 2.81 15 2.81 23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 46 2.77 26 2.77 19 2.77 22 2.77 39 2.77 8 2.78 2 2.79 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.80 35 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77 26 2.78 7 2.79 14 2.79 3 2.79 26 0.248 0.748 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 25 2.78 3 2.79 12 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.78 34 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 25 2.77 44 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.78 32 2.78 13 2.79 11 2.80 9 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78 33 2.79 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.78 24 2.78 46 2.78 28 2.78 6 2.79 4 2.79 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78 31 2.79 42 2.79 50 2.80 51 2.85 34 0.081 0.581 0.157- 35 2.76 33 2.76 20 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79 57 2.79 51 2.79 20 2.79 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.082 0.157- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78 33 2.78 50 2.80 52 2.80 56 2.81 38 0.581 0.831 0.157- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 37 2.77 35 2.77 23 2.77 33 2.78 21 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 17 2.77 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.157- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 39 2.76 23 2.76 43 2.77 46 2.77 26 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78 35 2.78 63 2.80 57 2.80 59 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 32 2.77 30 2.77 37 2.78 54 2.80 59 2.80 52 2.80 49 0.415 0.415 0.233- 65 2.64 66 2.67 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79 50 2.79 53 2.80 51 2.80 50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.81 51 0.161 0.416 0.238- 67 2.72 68 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 53 2.81 50 2.81 34 2.84 33 2.85 52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.77 62 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.82 55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.915 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 59 2.77 61 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80 39 2.81 58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.666 0.236- 66 2.74 61 2.75 64 2.76 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.77 46 2.80 45 2.80 47 2.82 64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81 41 2.81 65 0.514 0.365 0.318- 69 0.98 66 1.55 49 2.64 66 0.422 0.526 0.314- 69 0.98 65 1.55 67 2.40 49 2.67 62 2.74 67 0.251 0.454 0.321- 70 0.99 68 1.56 66 2.40 51 2.72 68 0.091 0.560 0.319- 70 0.98 67 1.56 51 2.72 69 0.419 0.442 0.324- 65 0.98 66 0.98 70 0.159 0.460 0.318- 68 0.98 67 0.99 71 0.563 0.448 0.404- 72 0.305 0.578 0.415- 73 0.435 0.448 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663975860 0.665111130 0.999929220 0.414197390 0.914896990 0.999817830 0.414182860 0.665170440 0.999881530 0.164028720 0.915196010 0.999671530 0.914190000 0.414969120 0.000249900 0.914086370 0.165176090 0.999911050 0.664277490 0.414918040 0.999799200 0.164133600 0.165214880 0.000330510 0.913865560 0.915212680 0.999668480 0.913948570 0.665010230 0.999996930 0.664101080 0.914968600 0.999782010 0.163964470 0.665131680 0.999829400 0.664304000 0.164826960 0.999862420 0.414180920 0.414844030 0.999815500 0.414091310 0.164869890 0.000181780 0.164021340 0.414862370 0.000252900 0.747663170 0.748018040 0.078802080 0.747824040 0.498209440 0.078853270 0.497771670 0.748126360 0.078904220 0.998058040 0.497999480 0.079367690 0.497605630 0.998075180 0.078849950 0.247627600 0.248665410 0.079620940 0.247828060 0.998416780 0.078747600 0.998440410 0.248825390 0.079373500 0.497799170 0.498032300 0.078506910 0.247591750 0.748421900 0.078485740 0.247622020 0.498112250 0.078803790 0.997622600 0.747996310 0.078555860 0.747901950 0.248283080 0.078792460 0.747454150 0.998417520 0.078749460 0.497107670 0.248357520 0.078814690 0.997528070 0.998872680 0.078541510 0.329994920 0.331872600 0.157172220 0.081180870 0.581409200 0.156951880 0.082131180 0.332282350 0.158400830 0.830994830 0.581179470 0.156822480 0.581000340 0.081612180 0.156631770 0.581374880 0.831285770 0.156631380 0.331134990 0.080995190 0.156941980 0.831126570 0.831928910 0.156262020 0.581636490 0.580736760 0.156569210 0.581868920 0.330596220 0.156034970 0.331261820 0.582214200 0.155868010 0.832193130 0.330855950 0.156609140 0.330734450 0.831921730 0.156363160 0.081138010 0.082103590 0.156685080 0.080278390 0.832798360 0.155824260 0.831300440 0.081715900 0.156646160 0.414613520 0.414510840 0.233411750 0.415333380 0.162634970 0.235846910 0.161415870 0.415703970 0.238091470 0.665093240 0.163803530 0.236007830 0.163768700 0.667849200 0.234335220 0.914273620 0.915188790 0.235709660 0.911963440 0.666896290 0.235377170 0.664465160 0.914537710 0.235841660 0.164740280 0.162975640 0.236458850 0.912480810 0.414755090 0.236349220 0.914634950 0.164298410 0.236049150 0.665497020 0.414305640 0.235572110 0.414801570 0.914145870 0.235966030 0.415214670 0.665556140 0.235547060 0.164692600 0.914845620 0.235614190 0.664214410 0.664675350 0.236011370 0.514108300 0.365283320 0.318179490 0.422078310 0.525661010 0.314187030 0.251080750 0.453839220 0.320946550 0.091334510 0.560184250 0.318564550 0.419354410 0.442019340 0.323716710 0.159091880 0.460473400 0.317972050 0.563230750 0.448065420 0.404442210 0.305089690 0.577540310 0.415216650 0.435246580 0.447852920 0.413202130 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 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 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 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 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) 0.66397586 0.66511113 0.99992922 0.41419739 0.91489699 0.99981783 0.41418286 0.66517044 0.99988153 0.16402872 0.91519601 0.99967153 0.91419000 0.41496912 0.00024990 0.91408637 0.16517609 0.99991105 0.66427749 0.41491804 0.99979920 0.16413360 0.16521488 0.00033051 0.91386556 0.91521268 0.99966848 0.91394857 0.66501023 0.99999693 0.66410108 0.91496860 0.99978201 0.16396447 0.66513168 0.99982940 0.66430400 0.16482696 0.99986242 0.41418092 0.41484403 0.99981550 0.41409131 0.16486989 0.00018178 0.16402134 0.41486237 0.00025290 0.74766317 0.74801804 0.07880208 0.74782404 0.49820944 0.07885327 0.49777167 0.74812636 0.07890422 0.99805804 0.49799948 0.07936769 0.49760563 0.99807518 0.07884995 0.24762760 0.24866541 0.07962094 0.24782806 0.99841678 0.07874760 0.99844041 0.24882539 0.07937350 0.49779917 0.49803230 0.07850691 0.24759175 0.74842190 0.07848574 0.24762202 0.49811225 0.07880379 0.99762260 0.74799631 0.07855586 0.74790195 0.24828308 0.07879246 0.74745415 0.99841752 0.07874946 0.49710767 0.24835752 0.07881469 0.99752807 0.99887268 0.07854151 0.32999492 0.33187260 0.15717222 0.08118087 0.58140920 0.15695188 0.08213118 0.33228235 0.15840083 0.83099483 0.58117947 0.15682248 0.58100034 0.08161218 0.15663177 0.58137488 0.83128577 0.15663138 0.33113499 0.08099519 0.15694198 0.83112657 0.83192891 0.15626202 0.58163649 0.58073676 0.15656921 0.58186892 0.33059622 0.15603497 0.33126182 0.58221420 0.15586801 0.83219313 0.33085595 0.15660914 0.33073445 0.83192173 0.15636316 0.08113801 0.08210359 0.15668508 0.08027839 0.83279836 0.15582426 0.83130044 0.08171590 0.15664616 0.41461352 0.41451084 0.23341175 0.41533338 0.16263497 0.23584691 0.16141587 0.41570397 0.23809147 0.66509324 0.16380353 0.23600783 0.16376870 0.66784920 0.23433522 0.91427362 0.91518879 0.23570966 0.91196344 0.66689629 0.23537717 0.66446516 0.91453771 0.23584166 0.16474028 0.16297564 0.23645885 0.91248081 0.41475509 0.23634922 0.91463495 0.16429841 0.23604915 0.66549702 0.41430564 0.23557211 0.41480157 0.91414587 0.23596603 0.41521467 0.66555614 0.23554706 0.16469260 0.91484562 0.23561419 0.66421441 0.66467535 0.23601137 0.51410830 0.36528332 0.31817949 0.42207831 0.52566101 0.31418703 0.25108075 0.45383922 0.32094655 0.09133451 0.56018425 0.31856455 0.41935441 0.44201934 0.32371671 0.15909188 0.46047340 0.31797205 0.56323075 0.44806542 0.40444221 0.30508969 0.57754031 0.41521665 0.43524658 0.44785292 0.41320213 position of ions in cartesian coordinates (Angst): 11.04844389 6.38608902 29.05035428 9.66385041 8.78441716 29.04711813 8.27934274 6.38665849 29.04896877 6.89191306 8.78728821 29.04286776 12.43589330 3.98434130 0.00726020 11.05002926 1.58594431 29.04982640 9.66485521 3.98385085 29.04657689 2.73559315 1.58631676 0.00960211 15.20537131 8.78744827 29.04277915 13.81930692 6.38512023 29.05232142 12.43490452 8.78510473 29.04607748 5.50498168 6.38628634 29.04745427 8.27878179 1.58259213 29.04841358 6.89164935 3.98314024 29.04705044 5.50493677 1.58300432 0.00528115 4.11825685 3.98331633 0.00734735 12.43586699 7.18212278 2.28939039 11.05284912 4.78357630 2.29087758 9.66594546 7.18316281 2.29235780 13.82600448 4.78156036 2.30582272 11.04968332 9.58305562 2.29078112 4.12388657 2.38757010 2.31318024 8.28231809 9.58633550 2.28780761 12.44895973 2.38910615 2.30599151 8.27986650 4.78187548 2.28081499 6.89386409 7.18600045 2.28019995 5.50662073 4.78264312 2.28944006 15.20702166 7.18191413 2.28223710 9.66825868 2.38389914 2.28911090 13.82162654 9.58634261 2.28786165 6.88814031 2.38461388 2.28975674 16.59669417 9.59071285 2.28182020 5.49833966 3.18648700 4.56623187 4.12305685 5.58242186 4.55983046 2.75257066 3.19042123 4.60192595 12.43489552 5.58021610 4.55607108 6.89390551 0.78360235 4.55053050 11.05383588 7.98162095 4.55051917 4.12025319 0.77767830 4.55954284 13.82637303 7.98779609 4.53978837 9.66783047 5.57596540 4.54871298 8.28376589 3.17423179 4.53319202 6.90014173 5.59015110 4.52834143 11.06052510 3.17672560 4.54987304 8.27853598 7.98772715 4.54272673 1.35470610 0.78832064 4.55207928 5.50661432 7.99614414 4.52707038 9.66953258 0.78459823 4.55094856 6.89459852 3.97994110 6.78117400 5.50631831 1.56154566 6.85192127 4.09403563 3.99139699 6.91713115 8.28185868 1.57276563 6.85659638 5.51787563 6.41237870 6.80800303 15.20976299 8.78721889 6.84793383 13.80775326 6.40322930 6.83827419 12.43655242 8.78096752 6.85176875 2.72990623 1.56481661 6.86969960 12.41575722 3.98228628 6.86651459 11.05124593 1.57751724 6.85779683 9.67498121 3.97797087 6.84393767 9.66638510 8.77720526 6.85538199 8.29292042 6.39036180 6.84320991 6.89733106 8.78392393 6.84516019 11.04867295 6.38190487 6.85669923 7.72479689 3.50728126 9.24388119 7.59351528 5.04715356 9.12789060 5.29954200 4.35755399 9.32427095 4.11796979 5.37862972 9.25506811 7.09965228 4.24406498 9.40475078 4.31644687 4.42125232 9.23785456 8.72831097 4.30211664 11.75002115 6.58406448 5.54527457 12.06304461 7.30818533 4.30007631 12.00451795 -------------------------------------------------------------------------------------------------------- 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 4689 (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) : 0.4217685E+04 (-0.2538193E+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 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14404.413290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010701 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151523 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400672.80322401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.42945745 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00240172 eigenvalues EBANDS = 2461.29519132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.68501847 eV energy without entropy = 4217.68742019 energy(sigma->0) = 4217.68581904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4323859E+04 (-0.3928903E+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 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14404.413290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010701 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151523 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400672.80322401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.42945745 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00233632 eigenvalues EBANDS = -1862.56383742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.17394488 eV energy without entropy = -106.17160855 energy(sigma->0) = -106.17316610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3212196E+03 (-0.3003214E+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 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14404.413290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010701 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151523 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400672.80322401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.42945745 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01182639 eigenvalues EBANDS = -2183.79755574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.39350048 eV energy without entropy = -427.40532687 energy(sigma->0) = -427.39744261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8443473E+01 (-0.8349111E+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 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14404.413290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010701 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151523 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400672.80322401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.42945745 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01271893 eigenvalues EBANDS = -2192.24192108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.83697328 eV energy without entropy = -435.84969221 energy(sigma->0) = -435.84121292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2742714E+00 (-0.2735976E+00) number of electron 674.0000008 magnetization 69.8747925 augmentation part 188.3593431 magnetization 53.6289526 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14404.413290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99807E+01 rms(broyden)= 0.99803E+01 rms(prec ) = 0.10056E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151523 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400672.80322401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.42945745 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01289725 eigenvalues EBANDS = -2192.51637076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.11124465 eV energy without entropy = -436.12414190 energy(sigma->0) = -436.11554373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) : 0.4686005E+02 (-0.1102400E+02) number of electron 674.0000009 magnetization 67.0735595 augmentation part 199.4638013 magnetization 50.8766267 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.835252 electrons x Angstroem Tr[quadrupol] -14391.706244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020410 eV added-field ion interaction 42.149230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72166E+01 rms(broyden)= 0.72159E+01 rms(prec ) = 0.77303E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 0.9131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.78103616 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -399815.02752264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96463959 PAW double counting = 52099.45563158 -50391.32782156 entropy T*S EENTRO = 0.01852176 eigenvalues EBANDS = -2960.38824038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.25119898 eV energy without entropy = -389.26972075 energy(sigma->0) = -389.25737290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11373 total energy-change (2. order) :-0.4129151E+03 (-0.4368471E+02) number of electron 674.0000008 magnetization 65.5265680 augmentation part 181.3204986 magnetization 46.6570821 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.541623 electrons x Angstroem Tr[quadrupol] -14392.717859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.251929 eV added-field ion interaction -466.734159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14897E+02 rms(broyden)= 0.14897E+02 rms(prec ) = 0.20054E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6105 1.0724 0.1486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 885.66612939 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400685.75867686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.01389312 PAW double counting = 56055.91442903 -54380.92894396 entropy T*S EENTRO = 0.00572629 eigenvalues EBANDS = -1952.35145728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -802.16634378 eV energy without entropy = -802.17207006 energy(sigma->0) = -802.16825254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10040 total energy-change (2. order) : 0.3050180E+03 (-0.1158786E+02) number of electron 674.0000008 magnetization 62.7250158 augmentation part 195.9770732 magnetization 50.3936508 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.514574 electrons x Angstroem Tr[quadrupol] -14407.538308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.184985 eV added-field ion interaction 134.395304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91114E+01 rms(broyden)= 0.91110E+01 rms(prec ) = 0.10298E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6301 1.4036 0.3291 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1487.86253530 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400383.95265914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.81184517 PAW double counting = 57994.61623897 -56344.04385080 entropy T*S EENTRO = -0.02372084 eigenvalues EBANDS = -2526.69132628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.14838113 eV energy without entropy = -497.12466029 energy(sigma->0) = -497.14047418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.8344796E+02 (-0.6714794E+01) number of electron 674.0000009 magnetization 60.2085609 augmentation part 200.4966400 magnetization 49.1674312 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.150911 electrons x Angstroem Tr[quadrupol] -14382.357899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000666 eV added-field ion interaction -8.515933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55980E+01 rms(broyden)= 0.55977E+01 rms(prec ) = 0.74067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7094 1.6994 0.6377 0.3800 0.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.13561720 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -399757.27576301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.10316438 PAW double counting = 60731.89209992 -59110.79271759 entropy T*S EENTRO = -0.01504146 eigenvalues EBANDS = -2902.02033699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.70042106 eV energy without entropy = -413.68537960 energy(sigma->0) = -413.69540724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10295 total energy-change (2. order) : 0.2048751E+02 (-0.4173013E+01) number of electron 674.0000009 magnetization 58.5734121 augmentation part 200.0155767 magnetization 43.6630669 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.321026 electrons x Angstroem Tr[quadrupol] -14408.757478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.157604 eV added-field ion interaction -103.275545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44181E+01 rms(broyden)= 0.44177E+01 rms(prec ) = 0.63073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6853 1.8352 0.6378 0.4496 0.3799 0.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1250.21906680 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400387.46378644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59732044 PAW double counting = 61255.94084486 -59627.99752455 entropy T*S EENTRO = -0.02286610 eigenvalues EBANDS = -2165.75852677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.21291526 eV energy without entropy = -393.19004916 energy(sigma->0) = -393.20529323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) : 0.7776032E+01 (-0.2299482E+01) number of electron 674.0000009 magnetization 56.8463644 augmentation part 199.4782327 magnetization 40.4921560 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.835478 electrons x Angstroem Tr[quadrupol] -14422.663222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020421 eV added-field ion interaction -42.160654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43377E+01 rms(broyden)= 0.43375E+01 rms(prec ) = 0.54421E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 2.1152 0.7092 0.4220 0.4220 0.1254 0.2160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.47114187 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400632.63899116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.05452624 PAW double counting = 61723.25541830 -60096.75673723 entropy T*S EENTRO = -0.01330868 eigenvalues EBANDS = -1974.08148916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.43688333 eV energy without entropy = -385.42357465 energy(sigma->0) = -385.43244710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10010 total energy-change (2. order) : 0.9294740E+01 (-0.7847672E+00) number of electron 674.0000009 magnetization 55.8022759 augmentation part 200.5232586 magnetization 39.6163737 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.039449 electrons x Angstroem Tr[quadrupol] -14414.433605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 1.637602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28661E+01 rms(broyden)= 0.28652E+01 rms(prec ) = 0.36403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6389 2.0671 0.5825 0.5825 0.4318 0.4318 0.1248 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.28977321 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400425.77313900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96312039 PAW double counting = 62463.30343911 -60845.86770748 entropy T*S EENTRO = 0.01199976 eigenvalues EBANDS = -2204.34218578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.14214330 eV energy without entropy = -376.15414306 energy(sigma->0) = -376.14614322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.6481607E+00 (-0.3301210E+00) number of electron 674.0000009 magnetization 55.1663457 augmentation part 200.8858522 magnetization 39.2164006 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.331532 electrons x Angstroem Tr[quadrupol] -14408.372616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003216 eV added-field ion interaction 9.805869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23311E+01 rms(broyden)= 0.23311E+01 rms(prec ) = 0.29804E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6018 2.0783 0.5312 0.5312 0.5552 0.1250 0.3821 0.3821 0.2292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.45487019 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400296.82411781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.72418734 PAW double counting = 62314.30135846 -60696.03786010 entropy T*S EENTRO = -0.00227123 eigenvalues EBANDS = -2340.38270599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.49398264 eV energy without entropy = -375.49171141 energy(sigma->0) = -375.49322556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10125 total energy-change (2. order) : 0.1138906E+01 (-0.1303417E+00) number of electron 674.0000009 magnetization 53.7467017 augmentation part 200.9503259 magnetization 38.0147892 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.384581 electrons x Angstroem Tr[quadrupol] -14404.991555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004327 eV added-field ion interaction 11.374935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15254E+01 rms(broyden)= 0.15253E+01 rms(prec ) = 0.18068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6261 2.1164 0.7620 0.7620 0.5762 0.4274 0.4274 0.1249 0.2472 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.02282479 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400229.93529938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.15105823 PAW double counting = 62315.77895948 -60697.57896541 entropy T*S EENTRO = -0.01421253 eigenvalues EBANDS = -2406.05199815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.35507647 eV energy without entropy = -374.34086394 energy(sigma->0) = -374.35033896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.3388053E+01 (-0.1206301E+00) number of electron 674.0000009 magnetization 51.7396567 augmentation part 201.1022937 magnetization 36.0002124 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.524656 electrons x Angstroem Tr[quadrupol] -14399.235369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008053 eV added-field ion interaction 17.083380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12191E+01 rms(broyden)= 0.12190E+01 rms(prec ) = 0.13277E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6332 2.0864 0.9366 0.9366 0.5397 0.5397 0.3637 0.3637 0.1249 0.2346 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.72754400 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400116.33269791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.83935544 PAW double counting = 62393.32344565 -60775.94422870 entropy T*S EENTRO = -0.00887883 eigenvalues EBANDS = -2524.62022582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.74312967 eV energy without entropy = -377.73425084 energy(sigma->0) = -377.74017006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.5405315E+01 (-0.1201981E+00) number of electron 674.0000009 magnetization 48.7490700 augmentation part 201.0200417 magnetization 33.4410360 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.730830 electrons x Angstroem Tr[quadrupol] -14397.510651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015626 eV added-field ion interaction 43.421381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12764E+01 rms(broyden)= 0.12764E+01 rms(prec ) = 0.15049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6595 1.8566 1.1929 1.1929 0.6729 0.6729 0.3894 0.3894 0.1249 0.3223 0.2516 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.05797187 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400080.65779509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.56068379 PAW double counting = 62370.67529263 -60751.95247010 entropy T*S EENTRO = -0.01147928 eigenvalues EBANDS = -2590.09320539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14844507 eV energy without entropy = -383.13696579 energy(sigma->0) = -383.14461864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11371 total energy-change (2. order) :-0.5776188E+01 (-0.2173681E+00) number of electron 674.0000009 magnetization 46.6390846 augmentation part 200.5647781 magnetization 31.9541771 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.832458 electrons x Angstroem Tr[quadrupol] -14398.403206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020274 eV added-field ion interaction 59.394509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93706E+00 rms(broyden)= 0.93703E+00 rms(prec ) = 0.10079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6717 1.8329 1.8329 0.9192 0.6863 0.6863 0.5689 0.3716 0.3716 0.1249 0.2534 0.2261 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.02645209 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400107.90414491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.94713090 PAW double counting = 62259.68641889 -60637.71423419 entropy T*S EENTRO = -0.00379614 eigenvalues EBANDS = -2584.23501581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.92463267 eV energy without entropy = -388.92083653 energy(sigma->0) = -388.92336729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10468 total energy-change (2. order) :-0.3048705E+01 (-0.7405844E-01) number of electron 674.0000009 magnetization 44.6673033 augmentation part 200.4538609 magnetization 30.3466662 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.921384 electrons x Angstroem Tr[quadrupol] -14398.408076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024836 eV added-field ion interaction 71.237410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63079E+00 rms(broyden)= 0.63078E+00 rms(prec ) = 0.64865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6717 1.9233 1.9233 0.8804 0.6623 0.6623 0.7172 0.3966 0.3966 0.3731 0.1249 0.2472 0.2384 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.86478973 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400106.31391992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.74215728 PAW double counting = 62241.94233263 -60619.22250505 entropy T*S EENTRO = -0.01073915 eigenvalues EBANDS = -2599.24800945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.97333743 eV energy without entropy = -391.96259828 energy(sigma->0) = -391.96975772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10522 total energy-change (2. order) :-0.2635426E+01 (-0.4404590E-01) number of electron 674.0000009 magnetization 41.6764033 augmentation part 200.4830485 magnetization 27.9858127 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.980149 electrons x Angstroem Tr[quadrupol] -14397.345500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028106 eV added-field ion interaction 75.780884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64687E+00 rms(broyden)= 0.64687E+00 rms(prec ) = 0.70831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 2.1060 2.1060 0.8799 0.8799 0.7067 0.7067 0.6435 0.3934 0.3934 0.1249 0.3092 0.2488 0.2298 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.40499475 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400083.18162768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.80622937 PAW double counting = 62260.12582293 -60637.83356171 entropy T*S EENTRO = -0.01338099 eigenvalues EBANDS = -2627.18979677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.60876361 eV energy without entropy = -394.59538261 energy(sigma->0) = -394.60430328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.3177740E+01 (-0.9354888E-01) number of electron 674.0000009 magnetization 38.3895457 augmentation part 200.5071689 magnetization 25.7583406 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.013262 electrons x Angstroem Tr[quadrupol] -14396.254291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030037 eV added-field ion interaction 72.294626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74833E+00 rms(broyden)= 0.74832E+00 rms(prec ) = 0.86755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 2.3036 2.3036 1.0608 1.0608 0.6891 0.6891 0.6293 0.3863 0.3863 0.1249 0.3489 0.2921 0.2422 0.2243 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.91680585 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400066.74913557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.71956290 PAW double counting = 62241.92027129 -60619.86287811 entropy T*S EENTRO = -0.01423453 eigenvalues EBANDS = -2640.98945224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.78650391 eV energy without entropy = -397.77226938 energy(sigma->0) = -397.78175907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11917 total energy-change (2. order) :-0.2801497E+01 (-0.1003325E+00) number of electron 674.0000009 magnetization 34.8116926 augmentation part 200.4494400 magnetization 23.3599548 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.998247 electrons x Angstroem Tr[quadrupol] -14395.991644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029153 eV added-field ion interaction 62.288051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73222E+00 rms(broyden)= 0.73221E+00 rms(prec ) = 0.85981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7618 2.6107 2.5085 1.2304 1.2304 0.6637 0.6637 0.5920 0.5920 0.3855 0.3855 0.3335 0.1249 0.2417 0.2347 0.1858 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.91111461 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400070.84387736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.86582203 PAW double counting = 62194.57295298 -60572.38487745 entropy T*S EENTRO = -0.01515091 eigenvalues EBANDS = -2627.96654143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.58800104 eV energy without entropy = -400.57285013 energy(sigma->0) = -400.58295074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12116 total energy-change (2. order) :-0.3031337E+01 (-0.1038425E+00) number of electron 674.0000009 magnetization 28.9468734 augmentation part 200.3121837 magnetization 18.8521173 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.882923 electrons x Angstroem Tr[quadrupol] -14397.032475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022806 eV added-field ion interaction 52.457843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65126E+00 rms(broyden)= 0.65125E+00 rms(prec ) = 0.76587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8432 4.0030 2.4238 1.3839 1.3839 0.6719 0.6719 0.6638 0.6638 0.3880 0.3880 0.4165 0.1249 0.2909 0.2492 0.2290 0.1859 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.08725289 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400097.02569258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.66513336 PAW double counting = 62109.53521310 -60486.81230289 entropy T*S EENTRO = -0.01803620 eigenvalues EBANDS = -2593.32346200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.61933783 eV energy without entropy = -403.60130163 energy(sigma->0) = -403.61332576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12969 total energy-change (2. order) :-0.4378916E+01 (-0.1999998E+00) number of electron 674.0000009 magnetization 26.2421885 augmentation part 200.0768480 magnetization 18.6260993 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.591891 electrons x Angstroem Tr[quadrupol] -14399.444468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010249 eV added-field ion interaction 31.634524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66299E+00 rms(broyden)= 0.66297E+00 rms(prec ) = 0.79700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8426 4.4327 2.4928 1.4190 1.4190 0.6767 0.6767 0.6491 0.6491 0.4747 0.3872 0.3872 0.1249 0.2825 0.2642 0.2245 0.2245 0.1856 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.27649117 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400149.78136366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39725020 PAW double counting = 61960.49508799 -60336.92082070 entropy T*S EENTRO = -0.02502178 eigenvalues EBANDS = -2521.71243326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.99825354 eV energy without entropy = -407.97323176 energy(sigma->0) = -407.98991295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11508 total energy-change (2. order) :-0.1528478E+01 (-0.4214795E-01) number of electron 674.0000009 magnetization 25.4919398 augmentation part 199.9845825 magnetization 19.1426951 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.483918 electrons x Angstroem Tr[quadrupol] -14401.702293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006851 eV added-field ion interaction 41.745961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59693E+00 rms(broyden)= 0.59692E+00 rms(prec ) = 0.70087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8029 4.4067 2.4782 1.4137 1.4137 0.6763 0.6763 0.6540 0.6540 0.4805 0.3874 0.3874 0.1249 0.2875 0.2675 0.2316 0.2316 0.1857 0.1955 0.1022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.39132704 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400179.18016120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.15155844 PAW double counting = 61893.64348344 -60269.77338405 entropy T*S EENTRO = -0.02377690 eigenvalues EBANDS = -2503.00833506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52673178 eV energy without entropy = -409.50295488 energy(sigma->0) = -409.51880615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.4896407E+00 (-0.4958819E-02) number of electron 674.0000009 magnetization 25.4188741 augmentation part 199.9717671 magnetization 19.4259995 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.472909 electrons x Angstroem Tr[quadrupol] -14402.637564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006543 eV added-field ion interaction 49.262163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56320E+00 rms(broyden)= 0.56320E+00 rms(prec ) = 0.64854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7972 4.4013 2.4626 1.4057 1.4057 0.5622 0.6776 0.6776 0.6556 0.6556 0.5206 0.3874 0.3874 0.1249 0.2896 0.2896 0.2348 0.2348 0.2011 0.1848 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.90783655 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400187.38431107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69972434 PAW double counting = 61877.11223609 -60253.20703810 entropy T*S EENTRO = -0.02491830 eigenvalues EBANDS = -2502.39245850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01637248 eV energy without entropy = -409.99145418 energy(sigma->0) = -410.00806638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.1416286E+00 (-0.1061005E-02) number of electron 674.0000009 magnetization 25.3201323 augmentation part 199.9691059 magnetization 19.3692118 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.486297 electrons x Angstroem Tr[quadrupol] -14402.858702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006918 eV added-field ion interaction 55.009526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55442E+00 rms(broyden)= 0.55442E+00 rms(prec ) = 0.63366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7611 4.3999 2.4624 1.4057 1.4057 0.5861 0.6777 0.6777 0.6548 0.6548 0.5224 0.3874 0.3874 0.1249 0.2894 0.2894 0.2347 0.2347 0.2015 0.1850 0.1850 0.0154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.65482381 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400188.05419968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55424142 PAW double counting = 61875.75329915 -60251.84959510 entropy T*S EENTRO = -0.02522246 eigenvalues EBANDS = -2507.46390473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.15800109 eV energy without entropy = -410.13277863 energy(sigma->0) = -410.14959360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10773 total energy-change (2. order) :-0.9665132E-01 (-0.2418862E-03) number of electron 674.0000009 magnetization 28.4796883 augmentation part 199.9686719 magnetization 22.5866194 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.486543 electrons x Angstroem Tr[quadrupol] -14402.966652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006926 eV added-field ion interaction 56.489081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56152E+00 rms(broyden)= 0.56152E+00 rms(prec ) = 0.64421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8656 4.5157 2.6324 2.2861 1.3670 1.3670 0.6896 0.6896 0.6448 0.6448 0.6739 0.6739 0.3859 0.3859 0.3787 0.1249 0.3093 0.2547 0.2485 0.2301 0.1858 0.1953 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.13437200 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400188.07994174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46284341 PAW double counting = 61873.81019336 -60249.90899122 entropy T*S EENTRO = -0.02481739 eigenvalues EBANDS = -2508.92086732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.25465240 eV energy without entropy = -410.22983501 energy(sigma->0) = -410.24637994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17363 total energy-change (2. order) : 0.1064119E+01 (-0.3613041E-01) number of electron 674.0000009 magnetization 31.9441475 augmentation part 199.9489676 magnetization 24.0795103 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.636740 electrons x Angstroem Tr[quadrupol] -14402.543495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011861 eV added-field ion interaction 51.129774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47703E+00 rms(broyden)= 0.47700E+00 rms(prec ) = 0.52942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 4.4513 4.6595 2.2791 1.3360 1.3360 0.6841 0.6841 0.7591 0.7591 0.6206 0.6206 0.4593 0.3859 0.3859 0.1249 0.3489 0.3156 0.2504 0.2504 0.2296 0.1858 0.1949 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.77012883 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400198.17835886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.61550627 PAW double counting = 61959.50332221 -60335.82311885 entropy T*S EENTRO = -0.02207906 eigenvalues EBANDS = -2493.32849020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.19053317 eV energy without entropy = -409.16845411 energy(sigma->0) = -409.18317349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17094 total energy-change (2. order) : 0.5215167E-01 (-0.3141941E-01) number of electron 674.0000009 magnetization 34.4307381 augmentation part 199.9556865 magnetization 24.8947728 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.838347 electrons x Angstroem Tr[quadrupol] -14403.102988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020562 eV added-field ion interaction 87.329203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68468E+00 rms(broyden)= 0.68466E+00 rms(prec ) = 0.86934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 5.6206 4.5826 2.3053 1.3377 1.3377 0.7921 0.7921 0.6813 0.6813 0.5919 0.5919 0.3866 0.3866 0.4342 0.3522 0.3399 0.1249 0.2644 0.2473 0.2299 0.2137 0.1858 0.1949 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.96085846 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400195.18655705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.07622139 PAW double counting = 62018.70082116 -60395.13701963 entropy T*S EENTRO = -0.01167407 eigenvalues EBANDS = -2532.81358825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13838150 eV energy without entropy = -409.12670743 energy(sigma->0) = -409.13449014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15488 total energy-change (2. order) : 0.8018803E+00 (-0.9552232E-02) number of electron 674.0000009 magnetization 28.5623666 augmentation part 199.9432139 magnetization 18.1786354 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.956981 electrons x Angstroem Tr[quadrupol] -14403.297276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026793 eV added-field ion interaction 111.108235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81397E+00 rms(broyden)= 0.81397E+00 rms(prec ) = 0.10509E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8705 5.0592 3.3339 2.2866 1.3439 1.3439 0.5666 0.8070 0.8070 0.6827 0.6827 0.6112 0.6112 0.5210 0.3865 0.3865 0.3579 0.1249 0.3179 0.2728 0.2447 0.2447 0.2294 0.1858 0.1948 0.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1464.73365902 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400189.28558912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.15633563 PAW double counting = 62053.04479790 -60429.55034322 entropy T*S EENTRO = -0.00802065 eigenvalues EBANDS = -2562.69989726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.33650120 eV energy without entropy = -408.32848056 energy(sigma->0) = -408.33382765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17039 total energy-change (2. order) :-0.1072116E+01 (-0.5902009E-01) number of electron 674.0000009 magnetization 21.9442508 augmentation part 199.9253322 magnetization 13.7836533 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.696672 electrons x Angstroem Tr[quadrupol] -14404.663684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014199 eV added-field ion interaction 82.964294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63104E+00 rms(broyden)= 0.63103E+00 rms(prec ) = 0.77959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9000 6.0281 2.2815 1.9698 1.9698 1.3755 1.3755 0.8633 0.8633 0.6824 0.6824 0.6400 0.6400 0.4939 0.4939 0.3870 0.3870 0.3517 0.1249 0.3105 0.2508 0.2508 0.2296 0.1858 0.1944 0.2100 0.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.60231143 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400214.37527570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.80387752 PAW double counting = 61963.77671269 -60340.05804371 entropy T*S EENTRO = -0.02032486 eigenvalues EBANDS = -2509.41043151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.40861764 eV energy without entropy = -409.38829278 energy(sigma->0) = -409.40184269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17642 total energy-change (2. order) :-0.2017942E+01 (-0.9344015E-01) number of electron 674.0000009 magnetization 10.2478858 augmentation part 199.8628243 magnetization 5.2388661 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.195942 electrons x Angstroem Tr[quadrupol] -14405.941510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001123 eV added-field ion interaction 11.641673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59614E+00 rms(broyden)= 0.59611E+00 rms(prec ) = 0.63724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0414 9.5069 2.1735 2.1735 2.2362 1.4656 1.4656 1.0418 1.0418 0.6852 0.6852 0.6276 0.6276 0.5490 0.5490 0.3865 0.3865 0.3583 0.1249 0.3131 0.2757 0.2451 0.2451 0.2297 0.1948 0.1587 0.1858 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.29276606 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400260.24647189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.82441611 PAW double counting = 61866.48244658 -60242.60523230 entropy T*S EENTRO = -0.02581122 eigenvalues EBANDS = -2392.42122992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42656008 eV energy without entropy = -411.40074886 energy(sigma->0) = -411.41795634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17763 total energy-change (2. order) :-0.1983617E+01 (-0.1170559E+00) number of electron 674.0000009 magnetization 4.6890952 augmentation part 199.8528091 magnetization 3.0760358 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.336218 electrons x Angstroem Tr[quadrupol] -14413.098748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003307 eV added-field ion interaction -26.998064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70855E+00 rms(broyden)= 0.70852E+00 rms(prec ) = 0.88680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 13.1844 2.1097 1.9349 1.9349 1.6398 1.6398 0.9946 0.9946 0.6855 0.6855 0.6218 0.6218 0.5513 0.4608 0.4608 0.3850 0.3850 0.3609 0.1249 0.3120 0.2644 0.2456 0.2456 0.2291 0.1949 0.1858 0.1586 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.65084527 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400362.68675013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.39888990 PAW double counting = 61732.27373224 -60108.26605678 entropy T*S EENTRO = 0.00884147 eigenvalues EBANDS = -2252.06223590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.41017745 eV energy without entropy = -413.41901892 energy(sigma->0) = -413.41312461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16563 total energy-change (2. order) :-0.7620630E+00 (-0.2456897E-01) number of electron 674.0000009 magnetization 4.4628743 augmentation part 199.8453942 magnetization 3.9641127 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.590766 electrons x Angstroem Tr[quadrupol] -14415.551103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010210 eV added-field ion interaction -49.200741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61725E+00 rms(broyden)= 0.61723E+00 rms(prec ) = 0.77951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1267 13.8025 2.0989 1.9068 1.9068 1.6696 1.6696 0.8971 0.8971 0.6878 0.6878 0.6431 0.6431 0.6433 0.4289 0.4289 0.3894 0.3894 0.4035 0.3428 0.1249 0.3082 0.2706 0.2462 0.2416 0.2295 0.1947 0.1858 0.1587 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.44126514 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400398.84463758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63530781 PAW double counting = 61695.68673603 -60071.85434677 entropy T*S EENTRO = 0.00902366 eigenvalues EBANDS = -2193.51814523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.17224042 eV energy without entropy = -414.18126408 energy(sigma->0) = -414.17524831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13161 total energy-change (2. order) :-0.3461194E+00 (-0.2123066E-02) number of electron 674.0000009 magnetization 5.0714589 augmentation part 199.8526138 magnetization 4.6052412 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.606571 electrons x Angstroem Tr[quadrupol] -14415.217755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010764 eV added-field ion interaction -52.326769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52198E+00 rms(broyden)= 0.52198E+00 rms(prec ) = 0.64335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1317 14.1016 1.9992 1.9992 2.1024 1.6632 1.6632 0.8653 0.8653 0.7690 0.7690 0.6759 0.6759 0.5632 0.5632 0.6038 0.5381 0.3868 0.3868 0.3587 0.1249 0.3122 0.2987 0.2480 0.2480 0.2300 0.2233 0.1948 0.1858 0.1586 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.31468400 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400394.41870718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17691110 PAW double counting = 61704.29581565 -60080.58482645 entropy T*S EENTRO = 0.00642918 eigenvalues EBANDS = -2194.58122264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51835983 eV energy without entropy = -414.52478901 energy(sigma->0) = -414.52050289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13990 total energy-change (2. order) :-0.5528294E+00 (-0.3124922E-02) number of electron 674.0000009 magnetization 5.0282327 augmentation part 199.8685678 magnetization 4.4350323 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.583559 electrons x Angstroem Tr[quadrupol] -14414.670612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009963 eV added-field ion interaction -52.082773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47962E+00 rms(broyden)= 0.47962E+00 rms(prec ) = 0.59083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1770 15.4508 2.1241 2.1241 1.9748 1.7344 1.7344 0.9996 0.9996 0.9264 0.9264 0.6833 0.6833 0.5824 0.5824 0.5781 0.5781 0.3864 0.3864 0.3561 0.3561 0.1249 0.3088 0.2614 0.2440 0.2440 0.2292 0.1587 0.1858 0.1951 0.1917 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.55948083 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400384.18083367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57610731 PAW double counting = 61729.51762220 -60106.04569646 entropy T*S EENTRO = 0.00583610 eigenvalues EBANDS = -2204.77626201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07118920 eV energy without entropy = -415.07702531 energy(sigma->0) = -415.07313457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15400 total energy-change (2. order) :-0.7367879E+00 (-0.6634032E-02) number of electron 674.0000009 magnetization 3.3074928 augmentation part 199.9121131 magnetization 2.6947034 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.592748 electrons x Angstroem Tr[quadrupol] -14414.647590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010279 eV added-field ion interaction -52.902843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43626E+00 rms(broyden)= 0.43625E+00 rms(prec ) = 0.55367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2480 18.1441 2.1146 2.1146 1.9721 1.9721 1.4953 1.1102 1.1102 1.0098 1.0098 0.6853 0.6853 0.6226 0.6226 0.5402 0.5402 0.4645 0.3864 0.3864 0.3688 0.1249 0.3092 0.2982 0.2500 0.2500 0.2292 0.2324 0.1947 0.1858 0.1587 0.1786 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.73909488 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400372.75526499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.72872626 PAW double counting = 61779.69524743 -60156.86556253 entropy T*S EENTRO = 0.00634338 eigenvalues EBANDS = -2214.62911807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80797714 eV energy without entropy = -415.81432052 energy(sigma->0) = -415.81009160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14957 total energy-change (2. order) :-0.3165743E+00 (-0.5387239E-02) number of electron 674.0000009 magnetization 1.4540037 augmentation part 199.9923608 magnetization 1.1349425 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.661611 electrons x Angstroem Tr[quadrupol] -14415.092275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012806 eV added-field ion interaction -57.074904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31808E+00 rms(broyden)= 0.31807E+00 rms(prec ) = 0.41049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 20.6716 2.4470 2.4470 1.7534 1.7534 1.4131 1.1995 1.1995 0.9952 0.9952 0.6891 0.6891 0.7051 0.7051 0.5883 0.5245 0.5245 0.3867 0.3867 0.3996 0.3504 0.1249 0.3097 0.2828 0.2482 0.2482 0.2295 0.2248 0.1947 0.1858 0.1777 0.1587 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.56450665 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400362.58728894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11952525 PAW double counting = 61814.30050705 -60192.18559481 entropy T*S EENTRO = 0.00429913 eigenvalues EBANDS = -2219.61306228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12455144 eV energy without entropy = -416.12885057 energy(sigma->0) = -416.12598448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13815 total energy-change (2. order) :-0.1966459E+00 (-0.2924110E-02) number of electron 674.0000009 magnetization 0.7707715 augmentation part 200.0486144 magnetization 0.8071872 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.711215 electrons x Angstroem Tr[quadrupol] -14415.203715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014798 eV added-field ion interaction -59.232045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22333E+00 rms(broyden)= 0.22333E+00 rms(prec ) = 0.27641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 22.1088 2.5911 2.5911 1.7362 1.7362 1.4846 1.3434 1.3434 0.9355 0.9355 0.6892 0.6892 0.7067 0.7067 0.6356 0.5237 0.5237 0.3866 0.3866 0.4493 0.1249 0.3504 0.3273 0.3030 0.2678 0.2467 0.2467 0.2293 0.2275 0.1948 0.1858 0.1779 0.1587 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.40537318 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400350.19681079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67442272 PAW double counting = 61809.82691926 -60187.96093231 entropy T*S EENTRO = 0.00398624 eigenvalues EBANDS = -2229.34671213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32119734 eV energy without entropy = -416.32518357 energy(sigma->0) = -416.32252608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12210 total energy-change (2. order) :-0.2446857E+00 (-0.1140109E-02) number of electron 674.0000009 magnetization 0.7605097 augmentation part 200.0838972 magnetization 0.9183253 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.698534 electrons x Angstroem Tr[quadrupol] -14414.790333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014275 eV added-field ion interaction -56.091787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17263E+00 rms(broyden)= 0.17263E+00 rms(prec ) = 0.20400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 22.3495 2.6244 2.6244 1.7434 1.7434 1.5108 1.3732 1.3732 0.9334 0.9334 0.6888 0.6888 0.7029 0.7029 0.6035 0.5194 0.5194 0.3866 0.3866 0.4021 0.4021 0.3726 0.1249 0.3017 0.2741 0.2664 0.2461 0.2461 0.2294 0.1858 0.1947 0.2152 0.1777 0.1587 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.54615391 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400331.87425168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27782677 PAW double counting = 61807.04347577 -60185.27310091 entropy T*S EENTRO = 0.00264039 eigenvalues EBANDS = -2250.56118384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56588308 eV energy without entropy = -416.56852347 energy(sigma->0) = -416.56676321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10534 total energy-change (2. order) :-0.1293264E+00 (-0.2534461E-03) number of electron 674.0000009 magnetization 0.9111135 augmentation part 200.0936715 magnetization 1.0612634 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.677598 electrons x Angstroem Tr[quadrupol] -14414.528777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013432 eV added-field ion interaction -52.388932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15431E+00 rms(broyden)= 0.15431E+00 rms(prec ) = 0.18203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 22.3717 2.6609 2.6609 1.7557 1.7557 1.5124 1.3934 1.3934 0.9517 0.9517 0.6874 0.6874 0.7191 0.7191 0.5463 0.5463 0.5528 0.5528 0.5518 0.3866 0.3866 0.3648 0.1249 0.3139 0.3139 0.2741 0.2472 0.2472 0.2293 0.2229 0.1947 0.1858 0.1907 0.1777 0.1587 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.24985254 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400322.15672734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10131805 PAW double counting = 61808.15679958 -60186.40689407 entropy T*S EENTRO = 0.00342460 eigenvalues EBANDS = -2263.91553939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69520952 eV energy without entropy = -416.69863413 energy(sigma->0) = -416.69635106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10591 total energy-change (2. order) :-0.9355729E-01 (-0.2147405E-03) number of electron 674.0000009 magnetization 1.1942160 augmentation part 200.1012862 magnetization 1.3086842 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.641375 electrons x Angstroem Tr[quadrupol] -14414.083539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012035 eV added-field ion interaction -49.588353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14558E+00 rms(broyden)= 0.14558E+00 rms(prec ) = 0.17425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3045 22.2951 2.7869 2.7869 1.7734 1.7734 1.4386 1.3236 1.3236 1.0013 1.0013 0.9587 0.9587 0.6867 0.6867 0.6786 0.6786 0.5388 0.5388 0.5520 0.3866 0.3866 0.3722 0.3483 0.1249 0.3152 0.2913 0.2601 0.2464 0.2464 0.2292 0.2259 0.1948 0.1858 0.1587 0.1780 0.1645 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.05182913 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400310.88060329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96840698 PAW double counting = 61811.01246288 -60189.27878090 entropy T*S EENTRO = 0.00253037 eigenvalues EBANDS = -2277.93716849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78876681 eV energy without entropy = -416.79129719 energy(sigma->0) = -416.78961027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12608 total energy-change (2. order) :-0.1380721E+00 (-0.8657586E-03) number of electron 674.0000009 magnetization 1.3632939 augmentation part 200.1225319 magnetization 1.3860620 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.534178 electrons x Angstroem Tr[quadrupol] -14413.283883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008348 eV added-field ion interaction -30.143758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13035E+00 rms(broyden)= 0.13035E+00 rms(prec ) = 0.16485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 22.1235 2.8374 2.8374 1.7602 1.7602 1.4013 1.4013 1.3981 1.2537 1.2537 0.9264 0.9264 0.6876 0.6876 0.6771 0.6771 0.5322 0.5322 0.5460 0.5460 0.3866 0.3866 0.3609 0.3460 0.1249 0.3100 0.2824 0.2555 0.2463 0.2463 0.2293 0.2239 0.1948 0.1858 0.1778 0.1587 0.1640 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.50011027 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400278.17030268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72044976 PAW double counting = 61818.74631438 -60197.07643976 entropy T*S EENTRO = 0.00274467 eigenvalues EBANDS = -2329.92227201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92683888 eV energy without entropy = -416.92958355 energy(sigma->0) = -416.92775377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11971 total energy-change (2. order) :-0.8820666E-01 (-0.5057987E-03) number of electron 674.0000009 magnetization 1.3834359 augmentation part 200.1395678 magnetization 1.3350770 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.453248 electrons x Angstroem Tr[quadrupol] -14412.176075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006010 eV added-field ion interaction -26.929186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12558E+00 rms(broyden)= 0.12558E+00 rms(prec ) = 0.16339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 22.0117 2.8823 2.8823 1.7543 1.7543 1.7140 1.5564 1.5564 1.2332 1.2332 0.9570 0.9570 0.6881 0.6881 0.6982 0.6982 0.5946 0.5946 0.5327 0.5327 0.3866 0.3866 0.3966 0.3586 0.1249 0.3178 0.3063 0.2833 0.2486 0.2486 0.2446 0.2292 0.2242 0.1948 0.1858 0.1587 0.1779 0.1640 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.71702026 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400253.69008322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55852703 PAW double counting = 61823.08639567 -60201.47804814 entropy T*S EENTRO = 0.00239162 eigenvalues EBANDS = -2357.48380525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01504554 eV energy without entropy = -417.01743716 energy(sigma->0) = -417.01584275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12724 total energy-change (2. order) :-0.1499844E+00 (-0.8847373E-03) number of electron 674.0000009 magnetization 1.1770894 augmentation part 200.1606542 magnetization 1.0655699 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.338195 electrons x Angstroem Tr[quadrupol] -14410.719898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003346 eV added-field ion interaction -18.075354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12070E+00 rms(broyden)= 0.12070E+00 rms(prec ) = 0.16238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 22.1211 3.1113 3.1113 2.2613 1.7600 1.7600 1.6618 1.6618 1.2215 1.2215 0.9760 0.9760 0.6880 0.6880 0.7088 0.7088 0.6787 0.6787 0.5376 0.5376 0.5455 0.3866 0.3866 0.3627 0.3533 0.1249 0.3057 0.3057 0.2790 0.2477 0.2477 0.2439 0.2292 0.2240 0.1948 0.1858 0.1587 0.1779 0.1640 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.57351674 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400219.15757702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31811519 PAW double counting = 61823.02691816 -60201.45396313 entropy T*S EENTRO = 0.00207248 eigenvalues EBANDS = -2400.74666886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16502993 eV energy without entropy = -417.16710242 energy(sigma->0) = -417.16572076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13558 total energy-change (2. order) :-0.1392607E+00 (-0.1440247E-02) number of electron 674.0000009 magnetization 0.9189610 augmentation part 200.1846833 magnetization 0.7816380 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.224558 electrons x Angstroem Tr[quadrupol] -14408.252286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001475 eV added-field ion interaction -20.711848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84551E-01 rms(broyden)= 0.84548E-01 rms(prec ) = 0.11052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 22.2791 4.2001 2.6731 2.6731 1.7595 1.7595 1.5987 1.5987 1.2575 1.2575 0.9647 0.9647 0.6878 0.6878 0.6928 0.6928 0.7413 0.7413 0.5389 0.5389 0.5771 0.3866 0.3866 0.4140 0.1249 0.3592 0.3214 0.3214 0.2909 0.2706 0.2479 0.2479 0.2417 0.2292 0.2242 0.1948 0.1858 0.1587 0.1779 0.1640 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.93889380 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400173.28939542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05745715 PAW double counting = 61826.57789466 -60205.05820691 entropy T*S EENTRO = 0.00185088 eigenvalues EBANDS = -2443.80534132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30429066 eV energy without entropy = -417.30614154 energy(sigma->0) = -417.30490762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12914 total energy-change (2. order) :-0.1348238E+00 (-0.1053964E-02) number of electron 674.0000009 magnetization 0.6708545 augmentation part 200.2048940 magnetization 0.5471915 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.097598 electrons x Angstroem Tr[quadrupol] -14407.027168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction -5.216303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85156E-01 rms(broyden)= 0.85154E-01 rms(prec ) = 0.11980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 22.4340 5.4828 2.5120 2.5120 1.7596 1.7596 1.6147 1.6147 1.3211 1.3211 0.9423 0.9423 0.6878 0.6878 0.8287 0.8287 0.6863 0.6863 0.6600 0.5355 0.5355 0.5669 0.3866 0.3866 0.3605 0.3605 0.1249 0.3118 0.3118 0.2823 0.2570 0.2472 0.2472 0.2418 0.2293 0.2239 0.1948 0.1858 0.1587 0.1779 0.1640 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.43563513 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400136.57298243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83584287 PAW double counting = 61834.26069065 -60212.81244325 entropy T*S EENTRO = 0.00140694 eigenvalues EBANDS = -2495.85982088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43911448 eV energy without entropy = -417.44052142 energy(sigma->0) = -417.43958346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11796 total energy-change (2. order) :-0.4637844E-01 (-0.4712840E-03) number of electron 674.0000009 magnetization 0.4393770 augmentation part 200.2136664 magnetization 0.3583034 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.052758 electrons x Angstroem Tr[quadrupol] -14406.167366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000081 eV added-field ion interaction -2.032694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60877E-01 rms(broyden)= 0.60876E-01 rms(prec ) = 0.84388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 22.4921 6.2570 2.5136 2.5136 1.7603 1.7603 1.8504 1.4065 1.4065 1.3360 0.9438 0.9438 1.0702 0.6878 0.6878 0.7032 0.7032 0.7473 0.7473 0.5353 0.5353 0.5701 0.3866 0.3866 0.4316 0.3556 0.3556 0.1249 0.3068 0.3068 0.2821 0.2514 0.2466 0.2466 0.2408 0.2293 0.2239 0.1948 0.1858 0.1587 0.1779 0.1640 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.61944156 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400116.83986843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74030349 PAW double counting = 61842.10449530 -60220.71913146 entropy T*S EENTRO = 0.00132942 eigenvalues EBANDS = -2518.66461930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48549292 eV energy without entropy = -417.48682234 energy(sigma->0) = -417.48593606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11831 total energy-change (2. order) :-0.7126089E-01 (-0.4694315E-03) number of electron 674.0000009 magnetization 0.1192927 augmentation part 200.2210499 magnetization 0.0827693 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.029050 electrons x Angstroem Tr[quadrupol] -14405.307856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.945905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35998E-01 rms(broyden)= 0.35996E-01 rms(prec ) = 0.41241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 22.6207 7.2067 2.4966 2.4966 2.0123 1.7576 1.7576 1.5052 1.5052 1.2662 1.2662 0.9564 0.9564 0.8482 0.8482 0.6878 0.6878 0.6914 0.6914 0.5351 0.5351 0.5595 0.5595 0.3866 0.3866 0.3645 0.3645 0.1249 0.3197 0.3157 0.2954 0.2783 0.2499 0.2468 0.2468 0.2397 0.2293 0.2239 0.1948 0.1858 0.1587 0.1779 0.1640 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70628723 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400099.96788063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63237185 PAW double counting = 61850.11808151 -60228.79141110 entropy T*S EENTRO = 0.00104705 eigenvalues EBANDS = -2536.52780622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55675382 eV energy without entropy = -417.55780087 energy(sigma->0) = -417.55710283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.5086873E-01 (-0.2924787E-03) number of electron 674.0000009 magnetization -0.2319159 augmentation part 200.2251011 magnetization -0.2102451 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.016419 electrons x Angstroem Tr[quadrupol] -14404.665429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.485641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31835E-01 rms(broyden)= 0.31834E-01 rms(prec ) = 0.33361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 23.3061 5.2546 2.5786 1.7424 1.7424 2.0168 1.4527 1.4527 1.1663 1.1663 0.9564 0.9564 0.6982 0.6982 0.7364 0.5482 0.5482 0.6060 0.6060 0.4802 0.1494 0.1494 0.3541 0.3541 0.3608 0.3608 0.3248 0.3248 0.2917 0.2824 0.1637 0.1685 0.1786 0.1872 0.1948 0.2228 0.2324 0.2487 0.2386 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16656796 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400087.82717092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56029586 PAW double counting = 61852.77685635 -60231.46201421 entropy T*S EENTRO = 0.00091568 eigenvalues EBANDS = -2549.09562977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60762255 eV energy without entropy = -417.60853824 energy(sigma->0) = -417.60792778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11800 total energy-change (2. order) : 0.1410174E-01 (-0.3671426E-03) number of electron 674.0000009 magnetization 0.2028610 augmentation part 200.2116191 magnetization 0.3032223 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.069709 electrons x Angstroem Tr[quadrupol] -14405.093575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -4.973642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34178E-01 rms(broyden)= 0.34177E-01 rms(prec ) = 0.39294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 22.8416 6.5824 2.7764 1.7167 1.7167 1.8555 1.6212 1.6212 1.2809 1.2809 0.9592 0.9592 0.7086 0.7086 0.7139 0.7139 0.5559 0.5559 0.5899 0.5899 0.3652 0.3652 0.3804 0.1500 0.1500 0.3568 0.3268 0.3268 0.3146 0.1637 0.1685 0.1786 0.1872 0.1948 0.2853 0.2690 0.2227 0.2323 0.2486 0.2445 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.67843245 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400103.50177537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62181449 PAW double counting = 61845.13162054 -60223.74033448 entropy T*S EENTRO = 0.00146609 eigenvalues EBANDS = -2529.05730104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59352082 eV energy without entropy = -417.59498691 energy(sigma->0) = -417.59400951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10951 total energy-change (2. order) :-0.4977715E-01 (-0.1849442E-03) number of electron 674.0000009 magnetization 0.2182456 augmentation part 200.1969499 magnetization 0.2160433 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.047838 electrons x Angstroem Tr[quadrupol] -14404.733665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction -2.556761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24562E-01 rms(broyden)= 0.24561E-01 rms(prec ) = 0.31508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 22.5623 8.4680 2.7775 1.6857 1.6857 1.8302 1.5930 1.5930 1.5526 1.5526 0.9529 0.9529 0.8272 0.8272 0.7286 0.7286 0.5309 0.5309 0.6010 0.6010 0.4479 0.4013 0.4013 0.3561 0.3561 0.1584 0.1584 0.3100 0.3100 0.3083 0.1636 0.1685 0.1791 0.1873 0.1956 0.2837 0.2722 0.2211 0.2320 0.2489 0.2442 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.09538869 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400098.47839578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59499100 PAW double counting = 61849.85024870 -60228.43271033 entropy T*S EENTRO = 0.00123008 eigenvalues EBANDS = -2536.54660684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64329797 eV energy without entropy = -417.64452805 energy(sigma->0) = -417.64370800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11189 total energy-change (2. order) :-0.4520126E-01 (-0.1548804E-03) number of electron 674.0000009 magnetization 0.1020157 augmentation part 200.1929015 magnetization 0.0881685 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.055011 electrons x Angstroem Tr[quadrupol] -14404.487554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -2.447744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15421E-01 rms(broyden)= 0.15420E-01 rms(prec ) = 0.16442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 22.6426 9.1524 2.7739 1.6829 1.6829 1.6080 1.6080 1.6988 1.6650 1.6650 0.9518 0.9518 0.8562 0.8562 0.7387 0.7387 0.5362 0.5362 0.6052 0.6052 0.4381 0.4381 0.4021 0.3361 0.3361 0.1543 0.1543 0.3495 0.3495 0.3172 0.3172 0.1635 0.1684 0.1791 0.1870 0.1954 0.2846 0.2671 0.2223 0.2324 0.2494 0.2440 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.20438458 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400094.66016752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55510997 PAW double counting = 61848.92227751 -60227.47320937 entropy T*S EENTRO = 0.00107898 eigenvalues EBANDS = -2540.51052988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68849923 eV energy without entropy = -417.68957821 energy(sigma->0) = -417.68885889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10580 total energy-change (2. order) :-0.2787184E-01 (-0.4952260E-04) number of electron 674.0000009 magnetization 0.0701053 augmentation part 200.1958622 magnetization 0.0734735 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.061303 electrons x Angstroem Tr[quadrupol] -14404.427596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -2.544792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12358E-01 rms(broyden)= 0.12358E-01 rms(prec ) = 0.14471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 22.6435 9.7570 2.7342 1.6759 1.6759 1.7987 1.7987 1.6590 1.6590 1.4327 0.9536 0.9536 0.9300 0.9300 0.7314 0.7314 0.5312 0.5312 0.6346 0.6346 0.5681 0.5681 0.3899 0.3899 0.1547 0.1547 0.3524 0.3524 0.3249 0.3249 0.3154 0.1635 0.1684 0.1791 0.1870 0.1956 0.2979 0.2829 0.2219 0.2635 0.2324 0.2495 0.2440 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10731490 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400092.87663109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52089070 PAW double counting = 61846.00157334 -60224.54345298 entropy T*S EENTRO = 0.00108917 eigenvalues EBANDS = -2542.19971161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71637108 eV energy without entropy = -417.71746025 energy(sigma->0) = -417.71673413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11006 total energy-change (2. order) :-0.3931823E-01 (-0.5325426E-04) number of electron 674.0000009 magnetization 0.0531046 augmentation part 200.1984346 magnetization 0.0536792 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.060227 electrons x Angstroem Tr[quadrupol] -14404.233025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction -4.297098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93559E-02 rms(broyden)= 0.93554E-02 rms(prec ) = 0.10045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 19.1479 8.2095 2.5063 1.9399 1.9399 1.9781 1.9781 1.3273 1.1875 1.1875 0.7869 0.7869 0.7187 0.7187 0.5820 0.5820 0.6267 0.6267 0.5243 0.4850 0.4563 0.4563 0.3665 0.3449 0.1721 0.1721 0.3151 0.1636 0.1676 0.1812 0.2986 0.1936 0.2124 0.2124 0.2841 0.2719 0.2586 0.2479 0.2479 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.35501227 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400091.36754381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47663589 PAW double counting = 61843.17731385 -60221.71505178 entropy T*S EENTRO = 0.00125693 eigenvalues EBANDS = -2541.95586915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75568930 eV energy without entropy = -417.75694623 energy(sigma->0) = -417.75610828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11069 total energy-change (2. order) :-0.3173604E-01 (-0.3632339E-04) number of electron 674.0000009 magnetization 0.0425620 augmentation part 200.1988871 magnetization 0.0427085 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.066956 electrons x Angstroem Tr[quadrupol] -14404.132202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -5.776080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70523E-02 rms(broyden)= 0.70519E-02 rms(prec ) = 0.80659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 19.1407 9.6979 1.9292 1.9292 2.3669 2.1528 2.1528 1.5163 1.1262 1.1262 0.8056 0.8056 0.9124 0.6822 0.6822 0.6036 0.6036 0.6090 0.6090 0.5004 0.4426 0.4426 0.3681 0.3681 0.1677 0.1677 0.3425 0.1637 0.1674 0.1808 0.3000 0.3000 0.1935 0.2147 0.2147 0.2830 0.2700 0.2500 0.2500 0.2515 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.87600552 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400091.30801587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44468061 PAW double counting = 61843.26239063 -60221.80576468 entropy T*S EENTRO = 0.00113841 eigenvalues EBANDS = -2540.53041647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78742534 eV energy without entropy = -417.78856376 energy(sigma->0) = -417.78780481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) :-0.4304631E-01 (-0.5701912E-04) number of electron 674.0000009 magnetization -0.0415779 augmentation part 200.1987509 magnetization -0.0466045 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.078756 electrons x Angstroem Tr[quadrupol] -14404.165924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -5.384109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75524E-02 rms(broyden)= 0.75519E-02 rms(prec ) = 0.10778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 20.0522 9.8049 2.4710 2.4710 2.1473 1.8154 1.8154 1.5860 1.1847 1.1847 1.1173 0.7871 0.7871 0.7158 0.7158 0.5929 0.5929 0.6488 0.6488 0.5085 0.4492 0.4492 0.4359 0.3620 0.3620 0.1704 0.1704 0.3214 0.1637 0.1675 0.1811 0.3042 0.1943 0.2129 0.2129 0.2858 0.2730 0.2730 0.2518 0.2518 0.2378 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.26792658 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400091.34097234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40447668 PAW double counting = 61842.97342674 -60221.51643358 entropy T*S EENTRO = 0.00114839 eigenvalues EBANDS = -2540.89260062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83047165 eV energy without entropy = -417.83162004 energy(sigma->0) = -417.83085445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.1012966E-01 (-0.1625968E-04) number of electron 674.0000009 magnetization -0.0267285 augmentation part 200.2006422 magnetization -0.0174515 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.090349 electrons x Angstroem Tr[quadrupol] -14404.217817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction -6.985407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64659E-02 rms(broyden)= 0.64657E-02 rms(prec ) = 0.92045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 20.0422 10.3624 2.5992 2.5992 1.8084 1.8084 2.1095 1.7509 1.1825 1.1825 1.2073 0.7658 0.7658 0.7521 0.6997 0.6997 0.6320 0.6320 0.6230 0.5340 0.4951 0.4426 0.4426 0.3934 0.1622 0.1622 0.3637 0.3408 0.3408 0.1638 0.1677 0.1797 0.3089 0.1940 0.2148 0.2148 0.2892 0.2772 0.2696 0.2377 0.2507 0.2507 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.66657038 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400093.20369236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39458262 PAW double counting = 61841.45026820 -60219.99301685 entropy T*S EENTRO = 0.00119740 eigenvalues EBANDS = -2537.42906721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84060131 eV energy without entropy = -417.84179872 energy(sigma->0) = -417.84100045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9361 total energy-change (2. order) :-0.5478696E-02 (-0.1040712E-04) number of electron 674.0000009 magnetization 0.0123522 augmentation part 200.1998916 magnetization 0.0174383 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.099553 electrons x Angstroem Tr[quadrupol] -14404.312341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000290 eV added-field ion interaction -7.399991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44355E-02 rms(broyden)= 0.44352E-02 rms(prec ) = 0.62673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 19.9917 11.0705 3.0064 2.5828 1.7976 1.7976 2.1094 1.8446 1.1905 1.1905 1.1596 1.1596 0.7849 0.7849 0.7052 0.7052 0.6527 0.6527 0.6357 0.6357 0.5261 0.4607 0.4607 0.4136 0.1570 0.1570 0.3759 0.3616 0.3308 0.3084 0.3084 0.1639 0.1678 0.1788 0.1940 0.2057 0.2168 0.2798 0.2759 0.2653 0.2497 0.2497 0.2377 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.25193569 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400095.23090076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39368029 PAW double counting = 61841.38188601 -60219.92446818 entropy T*S EENTRO = 0.00121689 eigenvalues EBANDS = -2534.99198645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84608001 eV energy without entropy = -417.84729690 energy(sigma->0) = -417.84648564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9310 total energy-change (2. order) :-0.3261628E-02 (-0.1014808E-04) number of electron 674.0000009 magnetization 0.0591483 augmentation part 200.1989101 magnetization 0.0565363 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.110675 electrons x Angstroem Tr[quadrupol] -14404.578363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000358 eV added-field ion interaction -4.594328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50257E-02 rms(broyden)= 0.50255E-02 rms(prec ) = 0.73325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 13.4897 11.9141 2.6396 2.6396 1.6901 1.6901 1.7112 1.2153 1.2153 1.0236 1.0236 0.7699 0.7699 0.6860 0.6860 0.7083 0.5732 0.5732 0.4914 0.4487 0.4487 0.1404 0.1404 0.3927 0.3626 0.3553 0.3308 0.1638 0.1681 0.1789 0.1970 0.3046 0.2170 0.2808 0.2371 0.2409 0.2687 0.2479 0.2606 0.2606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.05753006 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400097.39251818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39533838 PAW double counting = 61841.49551016 -60220.03764081 entropy T*S EENTRO = 0.00120547 eigenvalues EBANDS = -2535.64132321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84934164 eV energy without entropy = -417.85054710 energy(sigma->0) = -417.84974346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8258 total energy-change (2. order) :-0.8849630E-03 (-0.4074581E-05) number of electron 674.0000009 magnetization 0.0324771 augmentation part 200.1977563 magnetization 0.0197021 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.109580 electrons x Angstroem Tr[quadrupol] -14404.681738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction -2.587200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36281E-02 rms(broyden)= 0.36276E-02 rms(prec ) = 0.37755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 13.7374 11.6129 2.7084 2.7084 1.6614 1.6235 1.6235 1.2728 1.2728 1.2374 1.2374 0.7438 0.7438 0.7731 0.6935 0.6935 0.5793 0.5793 0.4849 0.4473 0.4473 0.1306 0.1306 0.3919 0.3605 0.3605 0.3521 0.1637 0.1684 0.1795 0.1977 0.2138 0.3108 0.2994 0.2333 0.2387 0.2475 0.2697 0.2697 0.2565 0.2607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06466520 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400097.64150817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39704280 PAW double counting = 61842.31385516 -60220.85661435 entropy T*S EENTRO = 0.00122549 eigenvalues EBANDS = -2537.40144922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85022660 eV energy without entropy = -417.85145209 energy(sigma->0) = -417.85063510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7074 total energy-change (2. order) :-0.4298340E-03 (-0.1982691E-05) number of electron 674.0000009 magnetization 0.0069359 augmentation part 200.1984644 magnetization -0.0006880 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.111340 electrons x Angstroem Tr[quadrupol] -14404.753903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000363 eV added-field ion interaction -2.296559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35661E-02 rms(broyden)= 0.35659E-02 rms(prec ) = 0.46837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2489 13.5716 11.1997 2.7607 2.7607 1.4537 1.4537 1.8088 1.8088 1.4914 1.4914 1.0155 0.7454 0.7454 0.7826 0.7148 0.7148 0.5556 0.5556 0.4834 0.4834 0.4720 0.1288 0.1288 0.4099 0.3718 0.3718 0.3427 0.3427 0.1637 0.1683 0.1795 0.1944 0.3007 0.3007 0.2160 0.2329 0.2658 0.2658 0.2582 0.2582 0.2386 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35529454 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400098.48978056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39690322 PAW double counting = 61842.02492948 -60220.56871625 entropy T*S EENTRO = 0.00124683 eigenvalues EBANDS = -2536.84309019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85065644 eV energy without entropy = -417.85190326 energy(sigma->0) = -417.85107204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6399 total energy-change (2. order) :-0.5827023E-06 (-0.7768581E-06) number of electron 674.0000009 magnetization 0.0069359 augmentation part 200.1984644 magnetization -0.0006880 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.113080 electrons x Angstroem Tr[quadrupol] -14404.771743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction -2.669841 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.98200135 Ewald energy TEWEN = 350188.32192319 -Hartree energ DENC = -400098.97472771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39655883 PAW double counting = 61841.60531223 -60220.14839789 entropy T*S EENTRO = 0.00124534 eigenvalues EBANDS = -2535.98520566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85065702 eV energy without entropy = -417.85190235 energy(sigma->0) = -417.85107213 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8516 2 -73.8462 3 -73.8554 4 -73.8389 5 -73.8581 6 -73.8297 7 -73.8481 8 -73.8566 9 -73.8264 10 -73.8452 11 -73.8413 12 -73.8431 13 -73.8313 14 -73.8340 15 -73.8486 16 -73.8408 17 -74.3593 18 -74.3599 19 -74.3674 20 -74.3540 21 -74.3539 22 -74.3586 23 -74.3583 24 -74.3422 25 -74.3652 26 -74.3707 27 -74.3519 28 -74.3392 29 -74.3726 30 -74.3606 31 -74.3337 32 -74.3686 33 -74.3651 34 -74.3346 35 -74.3785 36 -74.3525 37 -74.3393 38 -74.3511 39 -74.3502 40 -74.3447 41 -74.3591 42 -74.3674 43 -74.3701 44 -74.3513 45 -74.3524 46 -74.3567 47 -74.3563 48 -74.3424 49 -73.9772 50 -73.8084 51 -74.0340 52 -73.8223 53 -73.8460 54 -73.8591 55 -73.8428 56 -73.8653 57 -73.8162 58 -73.8345 59 -73.8501 60 -73.8570 61 -73.8702 62 -73.8452 63 -73.8768 64 -73.8639 65 -40.8800 66 -40.7556 67 -40.0136 68 -40.4269 69 -77.4407 70 -76.9213 71 -76.5581 72 -76.5789 73 -94.7854 E-fermi : -0.1928 XC(G=0): -5.1557 alpha+bet : -5.3878 Fermi 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1.00000 101 -4.6402 1.00000 102 -4.6169 1.00000 103 -4.6128 1.00000 104 -4.6114 1.00000 105 -4.6095 1.00000 106 -4.6053 1.00000 107 -4.5995 1.00000 108 -4.5970 1.00000 109 -4.5959 1.00000 110 -4.5941 1.00000 111 -4.5877 1.00000 112 -4.5800 1.00000 113 -4.5373 1.00000 114 -4.4784 1.00000 115 -4.4690 1.00000 116 -4.4675 1.00000 117 -4.4614 1.00000 118 -4.4600 1.00000 119 -4.3926 1.00000 120 -4.3001 1.00000 121 -4.1927 1.00000 122 -4.1895 1.00000 123 -4.1825 1.00000 124 -4.1789 1.00000 125 -4.1720 1.00000 126 -4.1684 1.00000 127 -4.1645 1.00000 128 -4.1607 1.00000 129 -4.1145 1.00000 130 -4.0950 1.00000 131 -4.0917 1.00000 132 -4.0805 1.00000 133 -4.0503 1.00000 134 -4.0290 1.00000 135 -4.0214 1.00000 136 -4.0155 1.00000 137 -4.0095 1.00000 138 -4.0074 1.00000 139 -3.9826 1.00000 140 -3.8926 1.00000 141 -3.8818 1.00000 142 -3.8773 1.00000 143 -3.8751 1.00000 144 -3.8713 1.00000 145 -3.8607 1.00000 146 -3.8511 1.00000 147 -3.8491 1.00000 148 -3.8468 1.00000 149 -3.8411 1.00000 150 -3.7395 1.00000 151 -3.7379 1.00000 152 -3.6509 1.00000 153 -3.6445 1.00000 154 -3.6426 1.00000 155 -3.6398 1.00000 156 -3.6270 1.00000 157 -3.6220 1.00000 158 -3.5457 1.00000 159 -3.5382 1.00000 160 -3.5346 1.00000 161 -3.4068 1.00000 162 -3.3949 1.00000 163 -3.3914 1.00000 164 -3.3894 1.00000 165 -3.3874 1.00000 166 -3.3760 1.00000 167 -3.3180 1.00000 168 -3.3080 1.00000 169 -3.2925 1.00000 170 -3.2916 1.00000 171 -3.2892 1.00000 172 -3.2821 1.00000 173 -3.2762 1.00000 174 -3.2736 1.00000 175 -3.2664 1.00000 176 -3.2349 1.00000 177 -3.2198 1.00000 178 -3.2138 1.00000 179 -3.2040 1.00000 180 -3.1986 1.00000 181 -3.1966 1.00000 182 -3.1948 1.00000 183 -3.1923 1.00000 184 -3.1905 1.00000 185 -3.1877 1.00000 186 -3.1859 1.00000 187 -3.1835 1.00000 188 -3.1792 1.00000 189 -3.1712 1.00000 190 -3.1672 1.00000 191 -3.1636 1.00000 192 -3.1631 1.00000 193 -3.1546 1.00000 194 -3.1494 1.00000 195 -3.1455 1.00000 196 -3.0625 1.00000 197 -3.0588 1.00000 198 -3.0556 1.00000 199 -3.0494 1.00000 200 -3.0472 1.00000 201 -3.0415 1.00000 202 -3.0125 1.00000 203 -3.0004 1.00000 204 -2.9963 1.00000 205 -2.9796 1.00000 206 -2.9700 1.00000 207 -2.9607 1.00000 208 -2.9300 1.00000 209 -2.8956 1.00000 210 -2.8941 1.00000 211 -2.8818 1.00000 212 -2.8746 1.00000 213 -2.8672 1.00000 214 -2.8578 1.00000 215 -2.8548 1.00000 216 -2.8470 1.00000 217 -2.7515 1.00000 218 -2.5182 1.00000 219 -2.4851 1.00000 220 -2.4820 1.00000 221 -2.4797 1.00000 222 -2.4755 1.00000 223 -2.4695 1.00000 224 -2.4677 1.00000 225 -2.4254 1.00000 226 -2.4236 1.00000 227 -2.4199 1.00000 228 -2.4163 1.00000 229 -2.4143 1.00000 230 -2.4063 1.00000 231 -2.3653 1.00000 232 -2.3617 1.00000 233 -2.3572 1.00000 234 -2.2994 1.00000 235 -2.2884 1.00000 236 -2.2764 1.00000 237 -2.2172 1.00000 238 -2.2168 1.00000 239 -2.2127 1.00000 240 -2.2060 1.00000 241 -2.2036 1.00000 242 -2.1923 1.00000 243 -2.1335 1.00000 244 -2.1312 1.00000 245 -2.1264 1.00000 246 -2.1230 1.00000 247 -2.0900 1.00000 248 -2.0242 1.00000 249 -1.8496 1.00000 250 -1.8398 1.00000 251 -1.8388 1.00000 252 -1.8192 1.00000 253 -1.8168 1.00000 254 -1.8139 1.00000 255 -1.7689 1.00000 256 -1.7662 1.00000 257 -1.7643 1.00000 258 -1.7482 1.00000 259 -1.7452 1.00000 260 -1.7420 1.00000 261 -1.7381 1.00000 262 -1.7321 1.00000 263 -1.7080 1.00000 264 -1.7068 1.00000 265 -1.7035 1.00000 266 -1.7019 1.00000 267 -1.6968 1.00000 268 -1.6892 1.00000 269 -1.5479 1.00000 270 -1.5403 1.00000 271 -1.5382 1.00000 272 -1.5222 1.00000 273 -1.5167 1.00000 274 -1.5119 1.00000 275 -1.4840 1.00000 276 -1.4799 1.00000 277 -1.4640 1.00000 278 -1.4573 1.00000 279 -1.4477 1.00000 280 -1.4298 1.00000 281 -1.4149 1.00000 282 -1.4072 1.00000 283 -1.4039 1.00000 284 -1.4005 1.00000 285 -1.3815 1.00000 286 -1.3761 1.00000 287 -1.3521 1.00000 288 -1.2690 1.00000 289 -1.2611 1.00000 290 -1.2534 1.00000 291 -1.2463 1.00000 292 -1.2459 1.00000 293 -1.2394 1.00000 294 -1.2293 1.00000 295 -1.1446 1.00000 296 -1.1389 1.00000 297 -1.1325 1.00000 298 -0.9619 1.00000 299 -0.9574 1.00000 300 -0.9189 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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) -37.63242 E6 (eV) : -19.8908 E8 (eV) : -17.7416 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65222 1353.65222 1353.65222 Ewald 385895.79365385118.15341************ -288.44521 146.08844 155.57851 Hartree396090.38462395463.76421************ -147.18427 118.03214 169.87086 E(xc) -2990.35935 -2990.86820 -3010.28403 -0.54455 0.09759 -0.16460 Local ************************800085.02774 410.75464 -259.71830 -328.76599 n-local 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0.649E+01 -.199E+01 0.830E-03 -.126E-02 -.658E-02 ----------------------------------------------------------------------------------------------- -.320E+02 0.600E+01 0.884E+01 0.227E-12 -.483E-12 0.750E-11 0.320E+02 -.600E+01 -.133E+02 -.252E-02 -.146E-02 0.443E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04844 6.38609 29.05035 0.001165 -0.000417 -0.028379 9.66385 8.78442 29.04712 0.001143 -0.002347 -0.023022 8.27934 6.38666 29.04897 -0.001051 -0.001583 -0.039254 6.89191 8.78729 29.04287 -0.000096 -0.001796 -0.034578 12.43589 3.98434 0.00726 -0.000233 -0.001915 -0.025754 11.05003 1.58594 29.04983 -0.003134 -0.002391 -0.032428 9.66486 3.98385 29.04658 -0.000283 -0.002457 -0.033949 2.73559 1.58632 0.00960 -0.001256 -0.001555 -0.026455 15.20537 8.78745 29.04278 0.001949 0.003315 -0.030588 13.81931 6.38512 29.05232 0.000033 0.003324 -0.029236 12.43490 8.78510 29.04608 0.000648 -0.001315 -0.030780 5.50498 6.38629 29.04745 0.003493 -0.000023 -0.034712 8.27878 1.58259 29.04841 0.004335 -0.000990 -0.033782 6.89165 3.98314 29.04705 0.003335 -0.000201 -0.028206 5.50494 1.58300 0.00528 0.003978 -0.002816 -0.028204 4.11826 3.98332 0.00735 0.002381 -0.001029 -0.033459 12.43587 7.18212 2.28939 -0.000527 -0.001073 0.040760 11.05285 4.78358 2.29088 0.002183 0.005853 0.030949 9.66595 7.18316 2.29236 0.001011 0.003732 0.032555 13.82600 4.78156 2.30582 0.012630 -0.003586 0.055642 11.04968 9.58306 2.29078 -0.004482 0.001449 0.039317 4.12389 2.38757 2.31318 -0.003649 0.012566 0.044747 8.28232 9.58634 2.28781 0.004388 0.002197 0.036471 12.44896 2.38911 2.30599 0.011472 0.008399 0.044721 8.27987 4.78188 2.28081 0.006590 0.009583 0.024221 6.89386 7.18600 2.28020 0.006471 0.004078 0.028636 5.50662 4.78264 2.28944 -0.014113 -0.001074 0.046726 15.20702 7.18191 2.28224 0.003217 -0.007722 0.040932 9.66826 2.38390 2.28911 0.004875 -0.003899 0.029255 13.82163 9.58634 2.28786 0.006989 0.006359 0.028140 6.88814 2.38461 2.28976 -0.006626 0.004722 0.034213 16.59669 9.59071 2.28182 -0.000221 0.004460 0.031021 5.49834 3.18649 4.56623 -0.010532 -0.000106 -0.033102 4.12306 5.58242 4.55983 -0.000104 0.005965 -0.022625 2.75257 3.19042 4.60193 0.006903 0.009602 -0.008616 12.43490 5.58022 4.55607 0.001195 0.003914 -0.006907 6.89391 0.78360 4.55053 0.004309 0.008004 -0.013773 11.05384 7.98162 4.55052 0.002811 0.009391 -0.013442 4.12025 0.77768 4.55954 0.000442 0.008345 -0.008112 13.82637 7.98780 4.53979 0.002432 0.004010 -0.007823 9.66783 5.57597 4.54871 0.004000 0.009615 -0.023864 8.28377 3.17423 4.53319 -0.005280 0.014677 -0.002188 6.90014 5.59015 4.52834 -0.003755 -0.002496 -0.001668 11.06053 3.17673 4.54987 -0.005693 0.009465 -0.009560 8.27854 7.98773 4.54273 0.003193 0.006835 -0.016556 1.35471 0.78832 4.55208 -0.005006 0.002147 -0.013060 5.50661 7.99614 4.52707 -0.002120 -0.001459 -0.006980 9.66953 0.78460 4.55095 -0.000515 0.004954 -0.015123 6.89460 3.97994 6.78117 0.004816 0.003400 -0.040786 5.50632 1.56155 6.85192 0.000443 0.016808 -0.006913 4.09404 3.99140 6.91713 0.014776 -0.003990 -0.006330 8.28186 1.57277 6.85660 -0.003800 0.025342 -0.009468 5.51788 6.41238 6.80800 0.001514 -0.001755 0.011939 15.20976 8.78722 6.84793 -0.003129 0.008061 -0.013572 13.80775 6.40323 6.83827 -0.002848 0.003898 -0.000828 12.43655 8.78097 6.85177 0.002064 0.010454 -0.009496 2.72991 1.56482 6.86970 -0.006071 0.003446 -0.010469 12.41576 3.98229 6.86651 -0.002565 0.006728 -0.012967 11.05125 1.57752 6.85780 -0.012262 0.010100 -0.012880 9.67498 3.97797 6.84394 -0.033407 0.016747 0.005096 9.66639 8.77721 6.85538 -0.003352 0.005670 -0.015485 8.29292 6.39036 6.84321 -0.022033 -0.016711 0.010031 6.89733 8.78392 6.84516 -0.005994 0.000267 -0.013499 11.04867 6.38190 6.85670 -0.006457 0.011597 -0.015181 7.72480 3.50728 9.24388 0.062150 -0.141327 -0.079537 7.59352 5.04715 9.12789 0.098311 0.187176 -0.058495 5.29954 4.35755 9.32427 0.095084 -0.031435 0.041564 4.11797 5.37863 9.25507 -0.057425 0.077919 -0.005866 7.09965 4.24406 9.40475 -0.158393 -0.134683 0.140950 4.31645 4.42125 9.23785 -0.104098 -0.265789 -0.110049 8.72831 4.30212 11.75002 0.444646 0.151818 0.106882 6.58406 5.54527 12.06304 -0.066298 0.431909 0.053829 7.30819 4.30008 12.00452 -0.274569 -0.500362 0.159410 ----------------------------------------------------------------------------------- total drift: 0.000270 0.000545 -0.003533 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4830759061 eV energy without entropy= -455.4843212418 energy(sigma->0) = -455.48349102 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.792 2 0.375 0.214 7.203 7.792 3 0.375 0.215 7.202 7.792 4 0.375 0.213 7.204 7.792 5 0.376 0.215 7.202 7.792 6 0.376 0.213 7.205 7.794 7 0.375 0.214 7.203 7.792 8 0.376 0.215 7.202 7.793 9 0.375 0.213 7.205 7.793 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.204 7.793 14 0.375 0.214 7.204 7.792 15 0.375 0.215 7.203 7.792 16 0.376 0.214 7.202 7.793 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.198 7.836 19 0.366 0.273 7.197 7.836 20 0.365 0.273 7.198 7.835 21 0.365 0.273 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.837 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.200 7.837 29 0.366 0.274 7.196 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.201 7.838 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.195 7.835 34 0.365 0.272 7.199 7.835 35 0.366 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.271 7.199 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 43 0.367 0.275 7.197 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 7.835 47 0.366 0.273 7.199 7.838 48 0.365 0.272 7.199 7.837 49 0.370 0.226 7.212 7.807 50 0.374 0.212 7.210 7.796 51 0.352 0.225 7.183 7.760 52 0.375 0.215 7.207 7.797 53 0.377 0.217 7.215 7.809 54 0.376 0.216 7.200 7.792 55 0.377 0.216 7.209 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.792 58 0.375 0.214 7.205 7.794 59 0.376 0.215 7.201 7.791 60 0.377 0.217 7.205 7.799 61 0.377 0.216 7.199 7.792 62 0.379 0.218 7.207 7.804 63 0.377 0.217 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.159 0.632 0.353 2.144 66 1.155 0.635 0.351 2.141 67 1.151 0.675 0.344 2.171 68 1.170 0.629 0.351 2.149 69 0.147 0.642 0.000 0.789 70 0.148 0.638 0.000 0.786 71 0.155 0.624 0.000 0.779 72 0.155 0.624 0.000 0.779 73 0.521 0.698 0.115 1.334 -------------------------------------------------- tot 29.44 21.43 462.34 513.21 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): 6042.536 User time (sec): 4710.206 System time (sec): 1332.330 Elapsed time (sec): 6047.915 Maximum memory used (kb): 224820. Average memory used (kb): N/A Minor page faults: 180014 Major page faults: 0 Voluntary context switches: 2800