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 2024.09.17 19:11:27 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 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.414 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.79 3 0.414 0.665 0.000- 2 2.77 1 2.77 14 2.77 7 2.77 12 2.77 4 2.77 25 2.78 26 2.78 19 2.78 4 0.164 0.915 0.000- 8 2.77 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 32 2.78 23 2.78 26 2.79 5 0.914 0.415 0.000- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.79 20 2.79 6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.79 7 0.664 0.415 0.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 18 2.78 29 2.78 25 2.79 8 0.164 0.165 0.000- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.78 24 2.79 22 2.79 9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.79 10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.79 11 0.664 0.915 0.000- 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 2 2.77 21 2.78 30 2.78 17 2.79 12 0.164 0.665 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.78 26 2.78 27 2.79 13 0.665 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.78 30 2.78 31 2.79 14 0.414 0.415 0.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.79 15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.79 16 0.164 0.415 0.000- 8 2.77 5 2.77 12 2.77 15 2.77 14 2.77 10 2.77 22 2.79 27 2.79 20 2.79 17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.79 18 0.748 0.499 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 17 2.77 26 2.77 18 2.77 23 2.77 3 2.78 1 2.78 2 2.79 20 0.998 0.498 0.079- 36 2.76 27 2.77 22 2.77 24 2.77 28 2.77 34 2.77 17 2.77 18 2.77 35 2.78 16 2.79 5 2.79 10 2.79 21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.248 0.249 0.079- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.77 16 2.79 8 2.79 15 2.79 23 0.248 0.999 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 32 2.77 22 2.77 2 2.78 8 2.78 4 2.78 24 0.998 0.249 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77 35 2.78 8 2.79 5 2.79 6 2.79 25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77 29 2.77 14 2.78 3 2.78 7 2.79 26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.77 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77 27 2.77 12 2.78 3 2.78 4 2.79 27 0.248 0.498 0.079- 43 2.76 20 2.77 34 2.77 22 2.77 28 2.77 31 2.77 33 2.77 25 2.77 26 2.77 16 2.79 12 2.79 14 2.79 28 0.998 0.748 0.079- 40 2.76 47 2.76 27 2.77 20 2.77 26 2.77 17 2.77 32 2.77 30 2.77 34 2.78 12 2.78 10 2.78 9 2.79 29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.748 0.999 0.079- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.498 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 33 2.77 30 2.77 29 2.77 15 2.78 14 2.78 13 2.79 32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.77 24 2.77 9 2.78 4 2.78 6 2.78 33 0.331 0.332 0.157- 35 2.75 34 2.76 22 2.77 27 2.77 39 2.77 31 2.77 43 2.78 37 2.78 42 2.78 49 2.78 50 2.80 51 2.82 34 0.082 0.581 0.157- 35 2.76 33 2.76 27 2.77 20 2.77 43 2.77 47 2.77 36 2.77 40 2.78 28 2.78 53 2.79 55 2.79 51 2.83 35 0.082 0.332 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.77 20 2.78 44 2.78 46 2.78 24 2.78 58 2.79 57 2.80 51 2.81 36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 58 2.80 64 2.80 37 0.582 0.081 0.156- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.77 41 2.78 61 2.80 56 2.80 64 2.81 39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 35 2.77 46 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78 34 2.78 55 2.80 54 2.80 56 2.80 41 0.582 0.581 0.156- 25 2.76 18 2.76 19 2.77 43 2.77 42 2.77 36 2.77 44 2.77 45 2.77 38 2.78 64 2.80 62 2.81 60 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 48 2.77 37 2.77 44 2.77 41 2.77 49 2.77 43 2.78 33 2.78 60 2.82 52 2.82 43 0.331 0.582 0.156- 25 2.76 27 2.76 26 2.77 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.79 53 2.79 62 2.81 44 0.832 0.331 0.156- 24 2.76 29 2.76 18 2.77 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.77 63 2.80 61 2.80 62 2.82 46 0.081 0.081 0.156- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 43 2.77 45 2.77 34 2.77 53 2.79 54 2.80 63 2.81 48 0.832 0.081 0.156- 32 2.76 30 2.77 42 2.77 29 2.77 46 2.77 37 2.77 47 2.77 44 2.77 40 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.413 0.235- 66 2.70 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.79 50 2.79 51 2.80 53 2.80 50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 51 2.79 49 2.79 39 2.79 33 2.80 51 0.165 0.413 0.237- 58 2.79 57 2.79 50 2.79 55 2.79 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 52 0.666 0.164 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.165 0.666 0.235- 63 2.75 54 2.76 62 2.77 47 2.79 43 2.79 34 2.79 55 2.80 51 2.80 49 2.80 54 0.915 0.914 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.80 40 2.80 55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.79 51 2.79 34 2.79 40 2.80 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.166 0.162 0.235- 63 2.75 59 2.76 61 2.77 50 2.79 51 2.79 58 2.79 46 2.79 39 2.80 35 2.80 58 0.914 0.414 0.235- 60 2.75 64 2.76 59 2.76 55 2.78 51 2.79 35 2.79 57 2.79 44 2.79 36 2.80 59 0.915 0.164 0.236- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 41 2.81 42 2.82 61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.416 0.664 0.236- 66 2.76 64 2.76 61 2.76 53 2.77 49 2.77 60 2.77 63 2.77 41 2.81 43 2.81 45 2.82 63 0.165 0.914 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.81 46 2.81 64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.500 0.363 0.327- 69 0.99 66 1.66 67 2.38 66 0.413 0.532 0.316- 69 1.02 65 1.66 67 2.30 49 2.70 62 2.76 67 0.254 0.457 0.324- 70 1.00 68 1.53 66 2.30 65 2.38 68 0.097 0.561 0.322- 70 0.97 67 1.53 69 0.415 0.453 0.334- 65 0.99 66 1.02 70 0.165 0.465 0.314- 68 0.97 67 1.00 71 0.566 0.441 0.394- 72 0.294 0.574 0.412- 73 0.425 0.451 0.402- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664412860 0.665210380 0.000403300 0.414454050 0.915152600 0.000391830 0.414459450 0.665194560 0.000410450 0.164439110 0.915211940 0.000360750 0.914435060 0.415142530 0.000410450 0.914418710 0.165162080 0.000362840 0.664457330 0.415162920 0.000368700 0.164414120 0.165172690 0.000404950 0.914402110 0.915251350 0.000387810 0.914401470 0.665233160 0.000406730 0.664437730 0.915184540 0.000375640 0.164430430 0.665215230 0.000414630 0.664515970 0.165133270 0.000373890 0.414489950 0.415165760 0.000414990 0.414488030 0.165146900 0.000410660 0.164445320 0.415174260 0.000385040 0.747813610 0.748399020 0.078822790 0.747828520 0.498505560 0.078802310 0.497808240 0.748459400 0.078872870 0.998026020 0.498388720 0.078946270 0.497740090 0.998459050 0.078814240 0.247670260 0.248685940 0.078923710 0.247848560 0.998505200 0.078790680 0.997999740 0.248672090 0.078922920 0.497736700 0.498556080 0.078816720 0.247815280 0.748479530 0.078823510 0.247676760 0.498413150 0.078930260 0.997932070 0.748224870 0.078846570 0.747894420 0.248415690 0.078804780 0.747805820 0.998520220 0.078817040 0.497528530 0.248593830 0.078854760 0.997808700 0.998489700 0.078798910 0.330696190 0.331508070 0.156779330 0.081810120 0.580907040 0.156869000 0.082248110 0.331863910 0.157191480 0.831393830 0.581193590 0.156361560 0.581751570 0.081412710 0.156236120 0.581662340 0.831216070 0.156333520 0.331604120 0.080953970 0.156323670 0.831642500 0.831377640 0.156183610 0.581607280 0.580943380 0.156422390 0.581997470 0.330861460 0.156093350 0.331466940 0.581530650 0.156419220 0.831787820 0.331007880 0.156235750 0.331389760 0.831226870 0.156358850 0.081211460 0.081419950 0.156186410 0.081162950 0.831442560 0.156227770 0.831531380 0.081320600 0.156468830 0.417685550 0.413245780 0.234654290 0.416869320 0.161780170 0.235313030 0.165136620 0.413453560 0.237097210 0.665772950 0.163501420 0.235936090 0.165160100 0.666003140 0.235284560 0.914873530 0.914318400 0.235567800 0.913217880 0.665302620 0.235251970 0.665373710 0.913716530 0.235556790 0.165542290 0.161979500 0.235383130 0.913665480 0.413900650 0.235470530 0.915280870 0.163734070 0.235646150 0.665816160 0.413725630 0.235810710 0.415642760 0.913217570 0.235593810 0.415898370 0.663982400 0.236067500 0.165445340 0.913887860 0.235521020 0.664976510 0.663915470 0.235679300 0.499735690 0.363058200 0.327083670 0.412967460 0.532357020 0.316260660 0.254282480 0.457473260 0.323693190 0.097111990 0.560813360 0.321744620 0.414593730 0.453054980 0.334279150 0.164609970 0.464574240 0.314303740 0.566165960 0.441252960 0.394048640 0.294123470 0.574191000 0.411672430 0.425217160 0.451011020 0.402299550 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66441286 0.66521038 0.00040330 0.41445405 0.91515260 0.00039183 0.41445945 0.66519456 0.00041045 0.16443911 0.91521194 0.00036075 0.91443506 0.41514253 0.00041045 0.91441871 0.16516208 0.00036284 0.66445733 0.41516292 0.00036870 0.16441412 0.16517269 0.00040495 0.91440211 0.91525135 0.00038781 0.91440147 0.66523316 0.00040673 0.66443773 0.91518454 0.00037564 0.16443043 0.66521523 0.00041463 0.66451597 0.16513327 0.00037389 0.41448995 0.41516576 0.00041499 0.41448803 0.16514690 0.00041066 0.16444532 0.41517426 0.00038504 0.74781361 0.74839902 0.07882279 0.74782852 0.49850556 0.07880231 0.49780824 0.74845940 0.07887287 0.99802602 0.49838872 0.07894627 0.49774009 0.99845905 0.07881424 0.24767026 0.24868594 0.07892371 0.24784856 0.99850520 0.07879068 0.99799974 0.24867209 0.07892292 0.49773670 0.49855608 0.07881672 0.24781528 0.74847953 0.07882351 0.24767676 0.49841315 0.07893026 0.99793207 0.74822487 0.07884657 0.74789442 0.24841569 0.07880478 0.74780582 0.99852022 0.07881704 0.49752853 0.24859383 0.07885476 0.99780870 0.99848970 0.07879891 0.33069619 0.33150807 0.15677933 0.08181012 0.58090704 0.15686900 0.08224811 0.33186391 0.15719148 0.83139383 0.58119359 0.15636156 0.58175157 0.08141271 0.15623612 0.58166234 0.83121607 0.15633352 0.33160412 0.08095397 0.15632367 0.83164250 0.83137764 0.15618361 0.58160728 0.58094338 0.15642239 0.58199747 0.33086146 0.15609335 0.33146694 0.58153065 0.15641922 0.83178782 0.33100788 0.15623575 0.33138976 0.83122687 0.15635885 0.08121146 0.08141995 0.15618641 0.08116295 0.83144256 0.15622777 0.83153138 0.08132060 0.15646883 0.41768555 0.41324578 0.23465429 0.41686932 0.16178017 0.23531303 0.16513662 0.41345356 0.23709721 0.66577295 0.16350142 0.23593609 0.16516010 0.66600314 0.23528456 0.91487353 0.91431840 0.23556780 0.91321788 0.66530262 0.23525197 0.66537371 0.91371653 0.23555679 0.16554229 0.16197950 0.23538313 0.91366548 0.41390065 0.23547053 0.91528087 0.16373407 0.23564615 0.66581616 0.41372563 0.23581071 0.41564276 0.91321757 0.23559381 0.41589837 0.66398240 0.23606750 0.16544534 0.91388786 0.23552102 0.66497651 0.66391547 0.23567930 0.49973569 0.36305820 0.32708367 0.41296746 0.53235702 0.31626066 0.25428248 0.45747326 0.32369319 0.09711199 0.56081336 0.32174462 0.41459373 0.45305498 0.33427915 0.16460997 0.46457424 0.31430374 0.56616596 0.44125296 0.39404864 0.29412347 0.57419100 0.41167243 0.42521716 0.45101102 0.40229955 position of ions in cartesian coordinates (Angst): 11.05383898 6.38704194 0.01171684 9.66811286 8.78687137 0.01138361 8.28254291 6.38689005 0.01192456 6.89655126 8.78744112 0.01048066 12.43957147 3.98600628 0.01192456 11.05363615 1.58580979 0.01054138 9.66820650 3.98620205 0.01071162 2.73846935 1.58591166 0.01176477 15.21153425 8.78781952 0.01126682 13.82556389 6.38726067 0.01181649 12.43983389 8.78717804 0.01091325 5.51061084 6.38708851 0.01204600 8.28282984 1.58553317 0.01086241 6.89685899 3.98622932 0.01205646 5.51087072 1.58566404 0.01193066 4.12468639 3.98631094 0.01118634 12.43964677 7.18578073 2.28999207 11.05454025 4.78641948 2.28939708 9.66819703 7.18636047 2.29144701 13.82780712 4.78529764 2.29357946 11.05330195 9.58674131 2.28974367 4.12447332 2.38776720 2.29292404 8.28303546 9.58718442 2.28905920 12.44322418 2.38763422 2.29290109 8.28207739 4.78690455 2.28981572 6.89666176 7.18655375 2.29001299 5.50889561 4.78553220 2.29311433 15.21171964 7.18410862 2.29068294 9.66891026 2.38517239 2.28946884 13.82609469 9.58732864 2.28982502 6.89411627 2.38688281 2.29092088 16.59768234 9.58703560 2.28929830 5.50409378 3.18298693 4.55481749 4.12724955 5.57760032 4.55742262 2.75154743 3.18640354 4.56679144 12.43939739 5.58035164 4.54268026 6.90112853 0.78168713 4.53903593 11.05663646 7.98095168 4.54186563 4.12522586 0.77728252 4.54157947 13.82903706 7.98250301 4.53751039 9.66865195 5.57794924 4.54444752 8.28666140 3.17677848 4.53488812 6.89862661 5.58358794 4.54435543 11.05687362 3.17818434 4.53902518 8.28194935 7.98105538 4.54260153 1.35173070 0.78175665 4.53759173 5.50890549 7.98312634 4.53879334 9.66990161 0.78080273 4.54579672 6.92164497 3.96779456 6.81727281 5.51860855 1.55333826 6.83641080 4.12281215 3.96978957 6.88824553 8.28771978 1.56986490 6.85451219 5.52306836 6.39465366 6.83558368 15.21158907 8.77886176 6.84381248 13.81282659 6.38792759 6.83463686 12.44207317 8.77308289 6.84349261 2.73327597 1.55525213 6.83844737 12.42415492 3.97408232 6.84098655 11.05527873 1.57209870 6.84608874 9.67530416 3.97240186 6.85086960 9.67056523 8.76829210 6.84456813 8.29177652 6.37525145 6.85832997 6.90036726 8.77472792 6.84245341 11.05290984 6.37460882 6.84705182 7.55311431 3.48591667 9.50256912 7.52962315 5.11144552 9.18813459 5.35518434 4.39244634 9.40406751 4.18551154 5.38467011 9.34745685 7.10804657 4.35002406 9.71161516 4.40035815 4.46062666 9.13128135 8.72308877 4.23670653 11.44806294 6.44391632 5.51311602 11.96007652 7.21449688 4.33039891 11.68777176 -------------------------------------------------------------------------------------------------------- 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 4708 (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) : 0.4224790E+04 (-0.2538607E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14410.689656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010655 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64157044 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -402182.79100874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17576816 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00074998 eigenvalues EBANDS = 2466.96184435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.79044812 eV energy without entropy = 4224.78969814 energy(sigma->0) = 4224.79019813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4328208E+04 (-0.3932751E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14410.689656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010655 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64157044 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -402182.79100874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17576816 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00129571 eigenvalues EBANDS = -1861.24672588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.41757637 eV energy without entropy = -103.41887208 energy(sigma->0) = -103.41800828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3222638E+03 (-0.3015903E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14410.689656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010655 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64157044 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -402182.79100874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17576816 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01121235 eigenvalues EBANDS = -2183.52042877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.68136263 eV energy without entropy = -425.69257498 energy(sigma->0) = -425.68510008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8562279E+01 (-0.8449115E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14410.689656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010655 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64157044 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -402182.79100874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17576816 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01517492 eigenvalues EBANDS = -2192.08667046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.24364175 eV energy without entropy = -434.25881667 energy(sigma->0) = -434.24870006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.2892834E+00 (-0.2884895E+00) number of electron 674.0000009 magnetization 69.7945676 augmentation part 188.7181636 magnetization 54.5804111 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14410.689656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10009E+02 rms(broyden)= 0.10008E+02 rms(prec ) = 0.10076E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64157044 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -402182.79100874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17576816 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01542797 eigenvalues EBANDS = -2192.37620693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.53292517 eV energy without entropy = -434.54835314 energy(sigma->0) = -434.53806782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9696 total energy-change (2. order) : 0.5588302E+02 (-0.1093205E+02) number of electron 674.0000009 magnetization 66.5441606 augmentation part 198.6388633 magnetization 48.2073008 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.188944 electrons x Angstroem Tr[quadrupol] -14401.226576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001044 eV added-field ion interaction 9.560451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68106E+01 rms(broyden)= 0.68104E+01 rms(prec ) = 0.70448E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0393 1.0393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.21163190 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401442.52144494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.28492243 PAW double counting = 52121.15097343 -50412.53277352 entropy T*S EENTRO = -0.01105121 eigenvalues EBANDS = -2804.18176765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.64990932 eV energy without entropy = -378.63885811 energy(sigma->0) = -378.64622558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) :-0.1781315E+03 (-0.1991773E+02) number of electron 674.0000009 magnetization 64.2344128 augmentation part 191.3714596 magnetization 47.1441475 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -3.213961 electrons x Angstroem Tr[quadrupol] -14418.488151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.302193 eV added-field ion interaction -124.267207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10335E+02 rms(broyden)= 0.10334E+02 rms(prec ) = 0.12465E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8069 1.3256 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1229.08282562 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -402260.38043158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.61653017 PAW double counting = 57120.71970930 -55456.37595200 entropy T*S EENTRO = 0.01055388 eigenvalues EBANDS = -1971.40429282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -556.78145721 eV energy without entropy = -556.79201109 energy(sigma->0) = -556.78497517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10286 total energy-change (2. order) : 0.4799502E+02 (-0.1002705E+02) number of electron 674.0000010 magnetization 62.4088917 augmentation part 197.4781086 magnetization 48.6003334 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 3.374314 electrons x Angstroem Tr[quadrupol] -14421.829695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.333100 eV added-field ion interaction 150.602569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85018E+01 rms(broyden)= 0.85012E+01 rms(prec ) = 0.10654E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7717 1.6623 0.4639 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1503.92169528 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401807.54020492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.20010653 PAW double counting = 59951.75512368 -58318.88386147 entropy T*S EENTRO = 0.00603449 eigenvalues EBANDS = -2622.19493244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -508.78643860 eV energy without entropy = -508.79247309 energy(sigma->0) = -508.78845010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) : 0.1030995E+03 (-0.5007149E+01) number of electron 674.0000009 magnetization 60.0783401 augmentation part 201.9217785 magnetization 49.9457518 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.018993 electrons x Angstroem Tr[quadrupol] -14402.538158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030377 eV added-field ion interaction -30.278303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50708E+01 rms(broyden)= 0.50702E+01 rms(prec ) = 0.68762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7669 1.9486 0.6713 0.3071 0.1405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.34354527 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401432.09937468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.98093176 PAW double counting = 61519.48389363 -59904.46036765 entropy T*S EENTRO = -0.02324484 eigenvalues EBANDS = -2697.86190924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.68692552 eV energy without entropy = -405.66368067 energy(sigma->0) = -405.67917724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10398 total energy-change (2. order) :-0.1115516E+02 (-0.4104600E+01) number of electron 674.0000010 magnetization 58.1537808 augmentation part 200.5467386 magnetization 43.4943297 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 1.766561 electrons x Angstroem Tr[quadrupol] -14416.476782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.091298 eV added-field ion interaction 68.303759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54894E+01 rms(broyden)= 0.54891E+01 rms(prec ) = 0.71759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7443 2.1855 0.7592 0.3268 0.3268 0.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.86468622 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401696.09521772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.41125925 PAW double counting = 62189.34728828 -60577.02779754 entropy T*S EENTRO = -0.01553509 eigenvalues EBANDS = -2542.27636796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84208432 eV energy without entropy = -416.82654923 energy(sigma->0) = -416.83690596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.3991632E+02 (-0.1225370E+01) number of electron 674.0000010 magnetization 57.3166485 augmentation part 201.0926100 magnetization 42.6876996 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.314993 electrons x Angstroem Tr[quadrupol] -14413.023488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002903 eV added-field ion interaction 9.359678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30679E+01 rms(broyden)= 0.30678E+01 rms(prec ) = 0.34595E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6974 1.7854 0.8717 0.8717 0.2660 0.2660 0.1236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.00900051 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401729.95233002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.02958402 PAW double counting = 62705.80864144 -61096.81776227 entropy T*S EENTRO = 0.00931910 eigenvalues EBANDS = -2408.96181695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.92576395 eV energy without entropy = -376.93508305 energy(sigma->0) = -376.92887032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10122 total energy-change (2. order) : 0.4773239E+01 (-0.7715915E+00) number of electron 674.0000010 magnetization 56.2439158 augmentation part 200.7975351 magnetization 40.3690219 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.120860 electrons x Angstroem Tr[quadrupol] -14411.892051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000427 eV added-field ion interaction 2.148829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18469E+01 rms(broyden)= 0.18468E+01 rms(prec ) = 0.20793E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 1.8930 0.8216 0.8216 0.4522 0.2633 0.2633 0.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80062682 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401724.43437603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.22697673 PAW double counting = 61760.10276792 -60137.55405207 entropy T*S EENTRO = -0.00569721 eigenvalues EBANDS = -2417.23837090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.15252451 eV energy without entropy = -372.14682730 energy(sigma->0) = -372.15062544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10203 total energy-change (2. order) :-0.2600699E+01 (-0.2268760E+00) number of electron 674.0000010 magnetization 54.7366945 augmentation part 200.7725725 magnetization 39.1903620 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.107378 electrons x Angstroem Tr[quadrupol] -14411.048338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction 2.549861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14461E+01 rms(broyden)= 0.14461E+01 rms(prec ) = 0.15377E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6566 2.0373 0.8236 0.8236 0.6757 0.2656 0.2656 0.1231 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.20174936 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401711.93048143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.17029125 PAW double counting = 61889.58350036 -60267.58611234 entropy T*S EENTRO = -0.00936180 eigenvalues EBANDS = -2429.13240933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.75322370 eV energy without entropy = -374.74386190 energy(sigma->0) = -374.75010310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10102 total energy-change (2. order) :-0.1617248E+01 (-0.7924418E-01) number of electron 674.0000010 magnetization 51.9839602 augmentation part 200.8455892 magnetization 35.7473392 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.094688 electrons x Angstroem Tr[quadrupol] -14410.629391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000262 eV added-field ion interaction 2.531048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10159E+01 rms(broyden)= 0.10159E+01 rms(prec ) = 0.10523E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6799 2.1279 0.9689 0.9689 0.5916 0.5916 0.2653 0.2653 0.1231 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.18301107 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401704.65782788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.04043795 PAW double counting = 62238.22277398 -60619.77517266 entropy T*S EENTRO = -0.01104344 eigenvalues EBANDS = -2432.32225083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.37047158 eV energy without entropy = -376.35942814 energy(sigma->0) = -376.36679043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11121 total energy-change (2. order) :-0.6874028E+01 (-0.1896001E+00) number of electron 674.0000010 magnetization 49.3757592 augmentation part 200.8603241 magnetization 33.4862765 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.111649 electrons x Angstroem Tr[quadrupol] -14410.339133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction 3.317538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12515E+01 rms(broyden)= 0.12515E+01 rms(prec ) = 0.14334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7146 2.1552 1.1503 1.1503 0.6988 0.6988 0.4289 0.2650 0.2650 0.1231 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.96939878 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401708.55449269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.19100533 PAW double counting = 62396.14669493 -60779.13186438 entropy T*S EENTRO = -0.00213979 eigenvalues EBANDS = -2430.81270176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24449935 eV energy without entropy = -383.24235955 energy(sigma->0) = -383.24378608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11078 total energy-change (2. order) :-0.4226900E+01 (-0.1804831E+00) number of electron 674.0000010 magnetization 47.0722936 augmentation part 200.5570912 magnetization 31.5067710 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.189053 electrons x Angstroem Tr[quadrupol] -14410.761468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001046 eV added-field ion interaction 6.181583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96955E+00 rms(broyden)= 0.96952E+00 rms(prec ) = 0.11154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7301 2.0213 1.4221 1.0734 1.0734 0.6621 0.6621 0.2665 0.2665 0.1231 0.2522 0.2079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.83276330 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401736.79133235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.90845135 PAW double counting = 62296.94287506 -60678.25047163 entropy T*S EENTRO = -0.00305691 eigenvalues EBANDS = -2409.06022860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.47139954 eV energy without entropy = -387.46834264 energy(sigma->0) = -387.47038057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10766 total energy-change (2. order) :-0.3878421E+01 (-0.1101199E+00) number of electron 674.0000010 magnetization 45.3473563 augmentation part 200.2615308 magnetization 30.6046821 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.241433 electrons x Angstroem Tr[quadrupol] -14411.277918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001705 eV added-field ion interaction 7.894272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72850E+00 rms(broyden)= 0.72849E+00 rms(prec ) = 0.80123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7186 1.9426 1.9426 0.9434 0.9434 0.6564 0.6564 0.4227 0.1231 0.2656 0.2656 0.2571 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.54479200 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401761.89026291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.35693673 PAW double counting = 62148.40293655 -60527.65263829 entropy T*S EENTRO = 0.00223173 eigenvalues EBANDS = -2389.06341701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.34982096 eV energy without entropy = -391.35205269 energy(sigma->0) = -391.35056487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) :-0.2200858E+01 (-0.4100936E-01) number of electron 674.0000010 magnetization 41.4861716 augmentation part 200.2310432 magnetization 27.1889445 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.245474 electrons x Angstroem Tr[quadrupol] -14411.257560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001763 eV added-field ion interaction 6.561607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62144E+00 rms(broyden)= 0.62143E+00 rms(prec ) = 0.67628E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7605 2.1723 2.1723 0.8628 0.8628 0.8270 0.8270 0.7138 0.1231 0.2654 0.2654 0.3413 0.2479 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.21207006 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401761.90861649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.83038041 PAW double counting = 62090.50280871 -60469.17944040 entropy T*S EENTRO = -0.00371039 eigenvalues EBANDS = -2388.95377108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.55067894 eV energy without entropy = -393.54696855 energy(sigma->0) = -393.54944214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11972 total energy-change (2. order) :-0.4329907E+01 (-0.1411974E+00) number of electron 674.0000010 magnetization 39.1789625 augmentation part 200.2756016 magnetization 26.5602308 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.268633 electrons x Angstroem Tr[quadrupol] -14411.268506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002111 eV added-field ion interaction 7.180635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65624E+00 rms(broyden)= 0.65623E+00 rms(prec ) = 0.68443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7522 2.2101 2.2101 0.9444 0.9444 0.8925 0.8925 0.6930 0.3713 0.1231 0.2658 0.2658 0.2678 0.2458 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.83074949 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401756.34028509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.03507416 PAW double counting = 61983.26715373 -60361.00327035 entropy T*S EENTRO = -0.01675791 eigenvalues EBANDS = -2397.60285014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.88058588 eV energy without entropy = -397.86382797 energy(sigma->0) = -397.87499991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) :-0.1714385E+01 (-0.4335089E-01) number of electron 674.0000010 magnetization 37.5456595 augmentation part 200.2670331 magnetization 25.9691038 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.281125 electrons x Angstroem Tr[quadrupol] -14411.535129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002312 eV added-field ion interaction 10.030875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62414E+00 rms(broyden)= 0.62413E+00 rms(prec ) = 0.64980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7390 2.2216 2.2216 1.0260 1.0260 0.9258 0.9258 0.6604 0.1231 0.2663 0.2663 0.3498 0.3498 0.2060 0.2753 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.68078786 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401757.14911580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.91058368 PAW double counting = 61950.90455899 -60328.31233634 entropy T*S EENTRO = -0.01806697 eigenvalues EBANDS = -2400.56098283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.59497117 eV energy without entropy = -399.57690420 energy(sigma->0) = -399.58894885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10937 total energy-change (2. order) :-0.1195726E+01 (-0.2381577E-01) number of electron 674.0000010 magnetization 30.9998123 augmentation part 200.2264855 magnetization 20.0867471 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.280572 electrons x Angstroem Tr[quadrupol] -14411.643185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002303 eV added-field ion interaction 9.174030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57847E+00 rms(broyden)= 0.57847E+00 rms(prec ) = 0.60196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8649 3.1424 2.6018 1.4087 1.4087 0.8557 0.8557 0.7560 0.5826 0.5826 0.1231 0.2657 0.2657 0.3319 0.2486 0.2064 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.82395245 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401760.28244166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.05486657 PAW double counting = 61938.45865698 -60315.72560712 entropy T*S EENTRO = -0.01514521 eigenvalues EBANDS = -2397.05457892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.79069668 eV energy without entropy = -400.77555146 energy(sigma->0) = -400.78564827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13687 total energy-change (2. order) :-0.4020024E+01 (-0.2364907E+00) number of electron 674.0000009 magnetization 24.6365053 augmentation part 200.0310173 magnetization 15.8187278 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.218084 electrons x Angstroem Tr[quadrupol] -14412.120932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001391 eV added-field ion interaction 8.432171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57301E+00 rms(broyden)= 0.57300E+00 rms(prec ) = 0.62973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9976 5.8235 2.3382 1.4820 1.4820 0.8622 0.8622 0.8505 0.6112 0.6112 0.4136 0.1231 0.2657 0.2657 0.3153 0.2488 0.2053 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.08300523 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401767.53579619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.31350781 PAW double counting = 61809.22147203 -60185.43999323 entropy T*S EENTRO = -0.00866688 eigenvalues EBANDS = -2391.39384931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.81072029 eV energy without entropy = -404.80205342 energy(sigma->0) = -404.80783134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13759 total energy-change (2. order) :-0.3281579E+01 (-0.1785867E+00) number of electron 674.0000009 magnetization 19.7065090 augmentation part 199.9253706 magnetization 13.3504640 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.177174 electrons x Angstroem Tr[quadrupol] -14412.447770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000918 eV added-field ion interaction 6.321769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60202E+00 rms(broyden)= 0.60201E+00 rms(prec ) = 0.65187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0822 7.7963 2.3129 1.5667 1.5667 0.8822 0.8822 0.8449 0.6465 0.6465 0.4474 0.1231 0.2657 0.2657 0.3171 0.2649 0.2462 0.2055 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.97307571 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401763.79159629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.82304204 PAW double counting = 61683.45411902 -60059.07958405 entropy T*S EENTRO = -0.02312684 eigenvalues EBANDS = -2394.39782953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.09229971 eV energy without entropy = -408.06917287 energy(sigma->0) = -408.08459076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12593 total energy-change (2. order) :-0.1575063E+01 (-0.7560981E-01) number of electron 674.0000010 magnetization 16.5159877 augmentation part 199.9041737 magnetization 12.4572436 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.166938 electrons x Angstroem Tr[quadrupol] -14412.726835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000815 eV added-field ion interaction 5.956547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60915E+00 rms(broyden)= 0.60913E+00 rms(prec ) = 0.62952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0930 8.7759 2.3225 1.6110 1.6110 0.8909 0.8909 0.8127 0.6705 0.6705 0.3857 0.1231 0.2658 0.2658 0.3167 0.3167 0.2474 0.2069 0.2020 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.60795665 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401752.95051950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.37564577 PAW double counting = 61632.09643268 -60008.07077805 entropy T*S EENTRO = -0.02574354 eigenvalues EBANDS = -2404.64995664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.66736240 eV energy without entropy = -409.64161886 energy(sigma->0) = -409.65878122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11204 total energy-change (2. order) :-0.1159948E+01 (-0.1941388E-01) number of electron 674.0000010 magnetization 14.7695971 augmentation part 199.9207419 magnetization 12.0052645 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.148028 electrons x Angstroem Tr[quadrupol] -14412.776709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000641 eV added-field ion interaction 5.281818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55599E+00 rms(broyden)= 0.55598E+00 rms(prec ) = 0.56850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0857 9.3253 2.3284 1.6406 1.6406 0.8959 0.8959 0.8065 0.6730 0.6730 0.3829 0.3221 0.3221 0.1231 0.2657 0.2657 0.3087 0.2491 0.2047 0.1970 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.93340213 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401742.80169647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.14675530 PAW double counting = 61600.79651122 -59977.04451034 entropy T*S EENTRO = -0.01635041 eigenvalues EBANDS = -2413.79102252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82731085 eV energy without entropy = -410.81096044 energy(sigma->0) = -410.82186072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10546 total energy-change (2. order) :-0.8257050E+00 (-0.6340222E-02) number of electron 674.0000010 magnetization 10.7660759 augmentation part 199.9363492 magnetization 8.5607571 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.136928 electrons x Angstroem Tr[quadrupol] -14412.740747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction 4.885748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54034E+00 rms(broyden)= 0.54033E+00 rms(prec ) = 0.55344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 10.7172 2.2721 1.8008 1.8008 0.9303 0.9303 0.8469 0.7089 0.7089 0.6392 0.6392 0.4490 0.1231 0.2657 0.2657 0.3244 0.2726 0.2480 0.2054 0.1988 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.53742495 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401736.58080657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.28677982 PAW double counting = 61584.87053791 -59961.25798948 entropy T*S EENTRO = -0.00633887 eigenvalues EBANDS = -2419.45222386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.65301586 eV energy without entropy = -411.64667700 energy(sigma->0) = -411.65090291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11684 total energy-change (2. order) :-0.6262157E+00 (-0.1561616E-01) number of electron 674.0000010 magnetization 7.3598301 augmentation part 199.9734908 magnetization 5.8195538 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.128937 electrons x Angstroem Tr[quadrupol] -14412.498655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000486 eV added-field ion interaction 4.600630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45052E+00 rms(broyden)= 0.45052E+00 rms(prec ) = 0.46509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 13.3475 2.0483 2.0483 2.0329 0.9811 0.9811 0.8875 0.7921 0.7921 0.6623 0.6623 0.4224 0.4224 0.1231 0.2657 0.2657 0.3189 0.2577 0.2474 0.2054 0.1985 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.25236905 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401717.95543534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50601908 PAW double counting = 61576.61976332 -59953.64169810 entropy T*S EENTRO = 0.00771121 eigenvalues EBANDS = -2437.01756107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.27923161 eV energy without entropy = -412.28694282 energy(sigma->0) = -412.28180201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.7847137E+00 (-0.8816527E-02) number of electron 674.0000010 magnetization 6.7144943 augmentation part 200.0321647 magnetization 5.6870843 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.174029 electrons x Angstroem Tr[quadrupol] -14412.201943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000886 eV added-field ion interaction 6.209566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35570E+00 rms(broyden)= 0.35570E+00 rms(prec ) = 0.38520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 14.8989 2.1325 2.1325 1.9611 1.0054 1.0054 0.8253 0.8253 0.7924 0.7924 0.7471 0.4798 0.4798 0.1231 0.2657 0.2657 0.3262 0.3155 0.2470 0.2452 0.2054 0.1984 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.86090579 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401694.53623285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39280944 PAW double counting = 61628.62536460 -60006.91300787 entropy T*S EENTRO = 0.00623154 eigenvalues EBANDS = -2460.44961616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.06394527 eV energy without entropy = -413.07017681 energy(sigma->0) = -413.06602245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10513 total energy-change (2. order) :-0.7879019E+00 (-0.4191793E-02) number of electron 674.0000010 magnetization 5.8352138 augmentation part 200.0575979 magnetization 4.8937452 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.205025 electrons x Angstroem Tr[quadrupol] -14411.673846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001230 eV added-field ion interaction 5.480388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35132E+00 rms(broyden)= 0.35132E+00 rms(prec ) = 0.38983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 16.8128 2.2444 2.2444 1.9548 1.0801 1.0801 0.8756 0.8756 0.8967 0.8967 0.6568 0.5244 0.5244 0.3624 0.2657 0.2657 0.1231 0.3228 0.2582 0.2489 0.2054 0.1990 0.1934 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.13138388 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401680.45657405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.49917326 PAW double counting = 61656.99024275 -60035.73328614 entropy T*S EENTRO = 0.00734267 eigenvalues EBANDS = -2473.23972972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85184713 eV energy without entropy = -413.85918980 energy(sigma->0) = -413.85429468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10562 total energy-change (2. order) :-0.6144658E+00 (-0.4100163E-02) number of electron 674.0000010 magnetization 4.1431707 augmentation part 200.0908485 magnetization 3.2605957 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.225401 electrons x Angstroem Tr[quadrupol] -14411.044458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001486 eV added-field ion interaction 5.352527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25354E+00 rms(broyden)= 0.25354E+00 rms(prec ) = 0.27365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5167 20.1432 2.4559 2.4559 1.9737 1.2421 1.2421 0.9010 0.9010 0.8782 0.8782 0.6660 0.5858 0.5858 0.4712 0.2657 0.2657 0.1231 0.3340 0.3101 0.2512 0.2462 0.2054 0.1984 0.1667 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.00326625 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401658.76747934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71084396 PAW double counting = 61675.77173112 -60054.83178231 entropy T*S EENTRO = 0.00726330 eigenvalues EBANDS = -2494.30975617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46631296 eV energy without entropy = -414.47357626 energy(sigma->0) = -414.46873406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10725 total energy-change (2. order) :-0.6664735E+00 (-0.4046508E-02) number of electron 674.0000010 magnetization 3.2992247 augmentation part 200.1318934 magnetization 2.6769340 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.235902 electrons x Angstroem Tr[quadrupol] -14410.236239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001628 eV added-field ion interaction 5.601890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15727E+00 rms(broyden)= 0.15727E+00 rms(prec ) = 0.16201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 21.6752 2.5903 2.5903 1.8023 1.4182 1.4182 0.9033 0.9033 0.8392 0.8392 0.6685 0.6294 0.6294 0.5170 0.1231 0.2657 0.2657 0.3708 0.3107 0.3107 0.2492 0.2469 0.2054 0.1984 0.1667 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25248768 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401627.99297878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80441000 PAW double counting = 61687.12314649 -60066.44140872 entropy T*S EENTRO = 0.00576451 eigenvalues EBANDS = -2524.83380790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13278649 eV energy without entropy = -415.13855100 energy(sigma->0) = -415.13470799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10301 total energy-change (2. order) :-0.4429981E+00 (-0.1527441E-02) number of electron 674.0000010 magnetization 3.2114113 augmentation part 200.1554558 magnetization 2.7233791 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.257183 electrons x Angstroem Tr[quadrupol] -14409.695951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001935 eV added-field ion interaction 6.107253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11080E+00 rms(broyden)= 0.11080E+00 rms(prec ) = 0.11557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5297 21.8532 2.7139 2.7139 1.6573 1.5222 1.5222 0.8990 0.8990 0.7919 0.7919 0.7306 0.7306 0.6520 0.4837 0.4837 0.1231 0.2657 0.2657 0.3590 0.3218 0.2855 0.2502 0.2450 0.2054 0.1984 0.1667 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.75754320 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401607.98550902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22038630 PAW double counting = 61715.27355366 -60094.85169134 entropy T*S EENTRO = 0.00342556 eigenvalues EBANDS = -2544.94309320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57578461 eV energy without entropy = -415.57921017 energy(sigma->0) = -415.57692646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.1866703E+00 (-0.6771593E-03) number of electron 674.0000010 magnetization 2.9940632 augmentation part 200.1590594 magnetization 2.5273885 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.277221 electrons x Angstroem Tr[quadrupol] -14409.382692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002248 eV added-field ion interaction 6.583072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10895E+00 rms(broyden)= 0.10894E+00 rms(prec ) = 0.11717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5286 22.2554 2.8659 2.8659 1.6466 1.5903 1.5903 0.8945 0.8945 0.8483 0.8483 0.8235 0.8235 0.6424 0.5271 0.5271 0.3902 0.2657 0.2657 0.1231 0.3271 0.3025 0.2528 0.2451 0.2451 0.2054 0.1984 0.1667 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.23304911 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401598.39240624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00019307 PAW double counting = 61732.74332695 -60112.37738285 entropy T*S EENTRO = 0.00354128 eigenvalues EBANDS = -2554.92237644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76245489 eV energy without entropy = -415.76599617 energy(sigma->0) = -415.76363532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11066 total energy-change (2. order) :-0.1385776E+00 (-0.9260035E-03) number of electron 674.0000010 magnetization 2.5579796 augmentation part 200.1675982 magnetization 2.1071757 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.313817 electrons x Angstroem Tr[quadrupol] -14408.678958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002881 eV added-field ion interaction 5.579487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11741E+00 rms(broyden)= 0.11741E+00 rms(prec ) = 0.12992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5194 22.7376 2.9029 2.9029 1.8559 1.5834 1.5834 0.9592 0.8812 0.8812 0.9083 0.9083 0.6909 0.6909 0.5309 0.5309 0.4600 0.2657 0.2657 0.1231 0.3471 0.3077 0.3056 0.2495 0.2464 0.2054 0.1984 0.2024 0.1667 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.22883143 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401580.35495078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82245822 PAW double counting = 61752.45596472 -60132.06936765 entropy T*S EENTRO = 0.00164427 eigenvalues EBANDS = -2571.93521297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90103252 eV energy without entropy = -415.90267680 energy(sigma->0) = -415.90158061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) : 0.6408904E-01 (-0.6276371E-03) number of electron 674.0000010 magnetization 1.4773639 augmentation part 200.1745899 magnetization 1.1060495 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.339986 electrons x Angstroem Tr[quadrupol] -14408.473900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003382 eV added-field ion interaction 12.131120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10037E+00 rms(broyden)= 0.10037E+00 rms(prec ) = 0.10949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 23.6134 3.2421 2.3882 2.3882 1.6582 1.6582 1.0307 0.8976 0.8976 0.9215 0.9215 0.6883 0.6883 0.6248 0.5722 0.5722 0.3784 0.2657 0.2657 0.1231 0.3234 0.3056 0.2589 0.2482 0.2447 0.2054 0.1984 0.1667 0.1699 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.77996428 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401565.40709885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85275518 PAW double counting = 61756.03061543 -60135.56806346 entropy T*S EENTRO = 0.00146500 eigenvalues EBANDS = -2593.47618128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83694348 eV energy without entropy = -415.83840848 energy(sigma->0) = -415.83743182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11450 total energy-change (2. order) :-0.1794687E-01 (-0.1003523E-02) number of electron 674.0000010 magnetization 0.5049464 augmentation part 200.1852737 magnetization 0.3373813 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.358610 electrons x Angstroem Tr[quadrupol] -14407.842495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003762 eV added-field ion interaction 13.865575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72354E-01 rms(broyden)= 0.72352E-01 rms(prec ) = 0.78954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 24.1512 3.7151 2.2405 2.2405 1.8740 1.8740 1.1441 0.9324 0.9324 0.8711 0.8711 0.7846 0.6491 0.6491 0.5731 0.5731 0.4424 0.3687 0.2657 0.2657 0.1231 0.3226 0.3005 0.2505 0.2505 0.2437 0.2054 0.1984 0.1709 0.1667 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.51403803 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401544.14835884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78100703 PAW double counting = 61744.42339826 -60123.77940419 entropy T*S EENTRO = 0.00016821 eigenvalues EBANDS = -2616.59533909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85489035 eV energy without entropy = -415.85505857 energy(sigma->0) = -415.85494642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11308 total energy-change (2. order) :-0.9491328E-01 (-0.8558382E-03) number of electron 674.0000010 magnetization 0.1690149 augmentation part 200.1935114 magnetization 0.1977817 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.368047 electrons x Angstroem Tr[quadrupol] -14407.380024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003963 eV added-field ion interaction 15.328579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69792E-01 rms(broyden)= 0.69790E-01 rms(prec ) = 0.81881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5250 24.2690 3.8463 2.1763 2.1763 1.9959 1.9959 1.2886 0.9543 0.9543 0.8565 0.8565 0.8102 0.6320 0.6320 0.5336 0.5336 0.5025 0.5025 0.2657 0.2657 0.1231 0.3574 0.3195 0.3015 0.2518 0.2465 0.2432 0.2054 0.1984 0.1708 0.1667 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.97684183 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401528.05722160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64474529 PAW double counting = 61740.08184797 -60119.33418647 entropy T*S EENTRO = 0.00073150 eigenvalues EBANDS = -2634.21216240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94980363 eV energy without entropy = -415.95053514 energy(sigma->0) = -415.95004747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10634 total energy-change (2. order) :-0.7992114E-01 (-0.2930512E-03) number of electron 674.0000010 magnetization 0.1056923 augmentation part 200.1913689 magnetization 0.1998670 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.369774 electrons x Angstroem Tr[quadrupol] -14407.130005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004000 eV added-field ion interaction 15.400516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59564E-01 rms(broyden)= 0.59563E-01 rms(prec ) = 0.67901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 24.3690 4.5265 2.4388 2.1770 2.1770 1.5200 1.5200 0.9877 0.9877 0.8608 0.8608 0.7450 0.7450 0.7336 0.6488 0.6488 0.5700 0.5700 0.3741 0.2657 0.2657 0.1231 0.3248 0.3098 0.2953 0.2505 0.2474 0.2427 0.2054 0.1984 0.1708 0.1667 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.04874108 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401521.15410975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55843896 PAW double counting = 61745.40460010 -60124.61761541 entropy T*S EENTRO = 0.00129093 eigenvalues EBANDS = -2641.22067093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02972477 eV energy without entropy = -416.03101570 energy(sigma->0) = -416.03015508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11175 total energy-change (2. order) :-0.9500888E-01 (-0.3805969E-03) number of electron 674.0000010 magnetization 0.0005689 augmentation part 200.1826736 magnetization 0.0938687 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.361306 electrons x Angstroem Tr[quadrupol] -14406.936458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003819 eV added-field ion interaction 13.969843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52272E-01 rms(broyden)= 0.52272E-01 rms(prec ) = 0.57155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 24.5129 5.0373 2.3404 2.3404 2.2446 1.4859 1.4859 0.9851 0.9851 0.8702 0.8702 0.8831 0.8831 0.6879 0.6879 0.6640 0.5528 0.5528 0.1231 0.2657 0.2657 0.3865 0.3591 0.3182 0.3025 0.2557 0.2516 0.2433 0.2433 0.2054 0.1984 0.1708 0.1667 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.61824889 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401517.97665070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47425378 PAW double counting = 61750.77007089 -60129.96913081 entropy T*S EENTRO = 0.00165359 eigenvalues EBANDS = -2642.99277953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12473366 eV energy without entropy = -416.12638725 energy(sigma->0) = -416.12528485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) :-0.6783128E-01 (-0.3110950E-03) number of electron 674.0000010 magnetization -0.1068577 augmentation part 200.1760522 magnetization -0.0062433 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.351254 electrons x Angstroem Tr[quadrupol] -14406.859229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003609 eV added-field ion interaction 13.581158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47572E-01 rms(broyden)= 0.47571E-01 rms(prec ) = 0.51074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 24.6466 5.3166 2.5135 2.5135 1.9818 1.4695 1.4695 1.2237 0.9708 0.9708 0.8727 0.8727 0.9067 0.6875 0.6875 0.6942 0.5410 0.5410 0.5111 0.3774 0.2657 0.2657 0.1231 0.3209 0.3127 0.2948 0.2510 0.2468 0.2432 0.2054 0.1984 0.1708 0.1667 0.1678 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.22977401 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401516.05394455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40946650 PAW double counting = 61749.29605645 -60128.48221483 entropy T*S EENTRO = 0.00172532 eigenvalues EBANDS = -2644.54302808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19256494 eV energy without entropy = -416.19429025 energy(sigma->0) = -416.19314004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11348 total energy-change (2. order) :-0.5349007E-01 (-0.2898802E-03) number of electron 674.0000010 magnetization -0.2400554 augmentation part 200.1726494 magnetization -0.1309258 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.337739 electrons x Angstroem Tr[quadrupol] -14406.778583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003337 eV added-field ion interaction 12.050930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38512E-01 rms(broyden)= 0.38511E-01 rms(prec ) = 0.40629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 24.7846 5.9571 2.8531 2.8531 1.7728 1.7728 1.5540 1.5540 0.9621 0.9621 0.8685 0.8685 0.7904 0.7904 0.7430 0.7430 0.5888 0.5622 0.5622 0.3901 0.2657 0.2657 0.1231 0.3519 0.3211 0.3022 0.2709 0.2505 0.2465 0.2428 0.2054 0.1984 0.1708 0.1681 0.1666 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.69981836 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401515.12914136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35785147 PAW double counting = 61744.79942022 -60123.97187903 entropy T*S EENTRO = 0.00175881 eigenvalues EBANDS = -2643.95348371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24605501 eV energy without entropy = -416.24781381 energy(sigma->0) = -416.24664127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12632 total energy-change (2. order) :-0.1085775E+00 (-0.8855808E-03) number of electron 674.0000010 magnetization -0.1185267 augmentation part 200.1711974 magnetization -0.0069892 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.315470 electrons x Angstroem Tr[quadrupol] -14406.729931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002912 eV added-field ion interaction 11.256357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31631E-01 rms(broyden)= 0.31630E-01 rms(prec ) = 0.33116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5511 24.6119 6.9742 2.8604 2.8604 1.9309 1.9309 1.5376 1.5376 0.9540 0.9540 0.8689 0.8689 0.8849 0.8849 0.6927 0.6927 0.6562 0.5719 0.5719 0.4871 0.3771 0.2657 0.2657 0.1231 0.3336 0.3182 0.3008 0.2613 0.2502 0.2467 0.2426 0.2054 0.1984 0.1708 0.1667 0.1679 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.90567116 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401513.84591699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25853545 PAW double counting = 61736.83747345 -60115.99134813 entropy T*S EENTRO = 0.00192489 eigenvalues EBANDS = -2644.47057253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35463247 eV energy without entropy = -416.35655735 energy(sigma->0) = -416.35527410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11964 total energy-change (2. order) :-0.7919084E-01 (-0.4138422E-03) number of electron 674.0000010 magnetization 0.0395440 augmentation part 200.1673748 magnetization 0.1105549 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.301796 electrons x Angstroem Tr[quadrupol] -14406.701438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002665 eV added-field ion interaction 10.768425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20202E-01 rms(broyden)= 0.20202E-01 rms(prec ) = 0.21111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5656 24.4146 8.2876 2.6654 2.6654 2.4325 1.8955 1.8955 1.2846 1.2846 0.9433 0.9433 0.8690 0.8690 0.8040 0.8040 0.6774 0.6774 0.5634 0.5634 0.5644 0.3923 0.2657 0.2657 0.1231 0.3594 0.3212 0.3032 0.2943 0.2534 0.2493 0.2462 0.2414 0.2054 0.1984 0.1708 0.1667 0.1679 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.41798554 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401513.80184502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19507707 PAW double counting = 61736.82809274 -60115.98462240 entropy T*S EENTRO = 0.00172109 eigenvalues EBANDS = -2644.03983256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43382331 eV energy without entropy = -416.43554440 energy(sigma->0) = -416.43439701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11834 total energy-change (2. order) :-0.6967839E-01 (-0.3609299E-03) number of electron 674.0000010 magnetization -0.0030972 augmentation part 200.1659327 magnetization 0.0230141 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.290605 electrons x Angstroem Tr[quadrupol] -14406.656394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002471 eV added-field ion interaction 10.369121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14081E-01 rms(broyden)= 0.14081E-01 rms(prec ) = 0.16327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5734 24.5055 8.9463 2.8623 2.8623 2.4864 1.9337 1.9337 1.3162 1.3162 0.9436 0.9436 0.8694 0.8694 0.8665 0.7622 0.6835 0.6835 0.5604 0.5604 0.5515 0.5515 0.3820 0.2657 0.2657 0.1231 0.3507 0.3206 0.3032 0.2852 0.2507 0.2480 0.2459 0.2409 0.2054 0.1984 0.1708 0.1667 0.1679 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.01887624 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401513.20426902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13661991 PAW double counting = 61739.49720445 -60118.68194116 entropy T*S EENTRO = 0.00148556 eigenvalues EBANDS = -2644.22107792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50350170 eV energy without entropy = -416.50498726 energy(sigma->0) = -416.50399688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.5250612E-01 (-0.1979570E-03) number of electron 674.0000010 magnetization -0.1134365 augmentation part 200.1692051 magnetization -0.0864329 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.281136 electrons x Angstroem Tr[quadrupol] -14406.631341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002312 eV added-field ion interaction 10.031276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98083E-02 rms(broyden)= 0.98080E-02 rms(prec ) = 0.11203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6002 24.6313 9.8920 3.0091 3.0091 2.5001 2.0593 2.0593 1.4441 1.4441 1.0016 0.9457 0.9457 0.8710 0.8710 0.7747 0.7747 0.6665 0.6665 0.5669 0.5669 0.5772 0.4084 0.1231 0.2657 0.2657 0.3752 0.3352 0.3208 0.3016 0.2776 0.2054 0.1984 0.2506 0.2476 0.2451 0.2406 0.1708 0.1667 0.1679 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.68118884 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401512.20841664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07763935 PAW double counting = 61739.00390191 -60118.22877103 entropy T*S EENTRO = 0.00141223 eigenvalues EBANDS = -2644.83256271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55600782 eV energy without entropy = -416.55742004 energy(sigma->0) = -416.55647856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11986 total energy-change (2. order) :-0.6810203E-01 (-0.2826559E-03) number of electron 674.0000010 magnetization -0.0389749 augmentation part 200.1743044 magnetization 0.0010509 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.265812 electrons x Angstroem Tr[quadrupol] -14406.586317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002067 eV added-field ion interaction 8.691422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98427E-02 rms(broyden)= 0.98422E-02 rms(prec ) = 0.10395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5927 24.4599 10.6248 3.2717 2.5328 2.4313 2.4313 1.6537 1.6537 1.3468 1.3468 0.9430 0.9430 0.8703 0.8703 0.8974 0.7610 0.6705 0.6705 0.5640 0.5640 0.5538 0.5538 0.3955 0.1231 0.2657 0.2657 0.3621 0.3278 0.3141 0.3022 0.2748 0.2054 0.1984 0.2509 0.2469 0.2448 0.2398 0.1708 0.1667 0.1679 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.34158016 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.46776029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00037508 PAW double counting = 61734.95911655 -60114.21170557 entropy T*S EENTRO = 0.00147795 eigenvalues EBANDS = -2644.19679395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62410984 eV energy without entropy = -416.62558779 energy(sigma->0) = -416.62460249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) :-0.1901607E-01 (-0.3286995E-04) number of electron 674.0000010 magnetization 0.0028266 augmentation part 200.1721738 magnetization 0.0234517 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.263514 electrons x Angstroem Tr[quadrupol] -14406.976918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002031 eV added-field ion interaction 16.478521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71706E-02 rms(broyden)= 0.71704E-02 rms(prec ) = 0.83985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5926 24.4146 11.0159 3.5104 2.7054 2.6085 2.6085 1.7325 1.7325 1.2140 1.2140 0.9405 0.9405 0.8699 0.8699 0.9837 0.6978 0.6978 0.6419 0.6263 0.6263 0.5627 0.5627 0.4583 0.1231 0.2657 0.2657 0.3736 0.3643 0.3212 0.3076 0.3047 0.2739 0.2054 0.1984 0.2507 0.2470 0.2451 0.2400 0.1708 0.1667 0.1679 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.12871517 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401512.01198418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98875229 PAW double counting = 61733.98133228 -60113.21373024 entropy T*S EENTRO = 0.00143288 eigenvalues EBANDS = -2651.46724434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64312592 eV energy without entropy = -416.64455880 energy(sigma->0) = -416.64360354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9302 total energy-change (2. order) :-0.8437889E-02 (-0.1199437E-04) number of electron 674.0000010 magnetization -0.0169521 augmentation part 200.1703322 magnetization -0.0070701 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.259510 electrons x Angstroem Tr[quadrupol] -14407.157631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001970 eV added-field ion interaction 20.099587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41407E-02 rms(broyden)= 0.41402E-02 rms(prec ) = 0.47558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5903 24.4801 11.3976 3.5791 2.9858 2.5867 2.5867 1.7050 1.7050 1.2877 1.2877 1.0433 0.9425 0.9425 0.8704 0.8704 0.7498 0.7498 0.6569 0.6569 0.6034 0.6034 0.5645 0.5645 0.1231 0.2657 0.2657 0.3932 0.3686 0.3280 0.3195 0.3023 0.2805 0.2054 0.1984 0.2613 0.2509 0.2469 0.2447 0.2399 0.1708 0.1667 0.1679 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.74984194 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401512.20406767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98553426 PAW double counting = 61733.84291602 -60113.05445203 entropy T*S EENTRO = 0.00142436 eigenvalues EBANDS = -2654.92236092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65156380 eV energy without entropy = -416.65298816 energy(sigma->0) = -416.65203859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9165 total energy-change (2. order) :-0.8906266E-02 (-0.1042573E-04) number of electron 674.0000010 magnetization -0.0305720 augmentation part 200.1701769 magnetization -0.0189240 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.255434 electrons x Angstroem Tr[quadrupol] -14407.257955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001909 eV added-field ion interaction 22.070241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47485E-02 rms(broyden)= 0.47482E-02 rms(prec ) = 0.62982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5812 24.4925 11.6575 3.7504 2.8356 2.5580 2.5580 1.8662 1.5628 1.5628 1.1705 1.1705 0.9413 0.9413 0.8703 0.8703 0.7782 0.7782 0.6877 0.6877 0.7181 0.5630 0.5630 0.5861 0.4695 0.1231 0.2657 0.2657 0.3828 0.3672 0.3265 0.3169 0.3021 0.2767 0.2054 0.1984 0.2526 0.2507 0.2401 0.2465 0.2446 0.1708 0.1667 0.1679 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.72055741 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.99253075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97617868 PAW double counting = 61733.98802087 -60113.19033420 entropy T*S EENTRO = 0.00142494 eigenvalues EBANDS = -2657.11338726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66047007 eV energy without entropy = -416.66189501 energy(sigma->0) = -416.66094505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8160 total energy-change (2. order) :-0.3444554E-02 (-0.4331717E-05) number of electron 674.0000010 magnetization -0.0020638 augmentation part 200.1707481 magnetization 0.0110771 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.254353 electrons x Angstroem Tr[quadrupol] -14406.915337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001893 eV added-field ion interaction 15.146743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28147E-02 rms(broyden)= 0.28143E-02 rms(prec ) = 0.28676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6039 24.3324 11.8136 3.8024 2.3722 1.8019 1.8019 1.7557 1.7557 1.3078 1.1886 1.1886 0.8720 0.8720 0.7542 0.7542 0.6607 0.5644 0.5361 0.5361 0.4068 0.4068 0.3768 0.3628 0.1436 0.1644 0.1670 0.1670 0.1708 0.2036 0.1984 0.3283 0.3038 0.3133 0.2746 0.2741 0.2394 0.2442 0.2442 0.2489 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.79707562 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.96381392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97123949 PAW double counting = 61734.50869240 -60113.71488281 entropy T*S EENTRO = 0.00145494 eigenvalues EBANDS = -2650.21328057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66391462 eV energy without entropy = -416.66536956 energy(sigma->0) = -416.66439960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6911 total energy-change (2. order) :-0.1240804E-02 (-0.2021916E-05) number of electron 674.0000010 magnetization -0.0020327 augmentation part 200.1697573 magnetization 0.0042265 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.253158 electrons x Angstroem Tr[quadrupol] -14406.756219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001875 eV added-field ion interaction 12.054311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17412E-02 rms(broyden)= 0.17409E-02 rms(prec ) = 0.18936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5986 24.3498 11.8588 4.0349 2.5345 1.8192 1.8192 1.8401 1.6708 1.2965 1.2965 1.3163 0.8591 0.8591 0.8152 0.8152 0.6818 0.5594 0.5594 0.5983 0.4978 0.3958 0.3958 0.3774 0.1448 0.3622 0.1644 0.1708 0.1670 0.1670 0.3283 0.3133 0.3033 0.2036 0.1984 0.2755 0.2717 0.2390 0.2490 0.2429 0.2469 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.70466161 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401512.02619531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97245497 PAW double counting = 61735.39538267 -60114.59610141 entropy T*S EENTRO = 0.00145273 eigenvalues EBANDS = -2647.06641091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66515543 eV energy without entropy = -416.66660815 energy(sigma->0) = -416.66563967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6560 total energy-change (2. order) :-0.6689934E-03 (-0.8289264E-06) number of electron 674.0000010 magnetization -0.0138099 augmentation part 200.1699557 magnetization -0.0080364 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.251918 electrons x Angstroem Tr[quadrupol] -14406.674701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001857 eV added-field ion interaction 10.491993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17245E-02 rms(broyden)= 0.17241E-02 rms(prec ) = 0.20169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5943 24.3975 11.8719 4.3290 2.6716 1.9406 1.9406 1.8094 1.8094 1.3051 1.3051 1.3212 0.8902 0.8902 0.8105 0.8105 0.6786 0.6786 0.5695 0.5695 0.5512 0.4157 0.4157 0.1394 0.3792 0.3665 0.1644 0.1708 0.1671 0.1671 0.2036 0.1984 0.3281 0.3192 0.3006 0.3006 0.2755 0.2755 0.2389 0.2489 0.2427 0.2472 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.14236206 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401512.02096314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97181751 PAW double counting = 61735.55964276 -60114.76099714 entropy T*S EENTRO = 0.00146641 eigenvalues EBANDS = -2645.50875310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66582442 eV energy without entropy = -416.66729083 energy(sigma->0) = -416.66631322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6762 total energy-change (2. order) :-0.7926561E-03 (-0.8603010E-06) number of electron 674.0000010 magnetization -0.0121503 augmentation part 200.1703821 magnetization -0.0044945 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.251142 electrons x Angstroem Tr[quadrupol] -14406.628038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001845 eV added-field ion interaction 9.710375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14090E-02 rms(broyden)= 0.14086E-02 rms(prec ) = 0.14930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5865 24.3917 11.8906 4.6100 2.6884 2.0245 2.0245 1.8060 1.8060 1.3680 1.3680 1.3239 0.9077 0.9077 0.8052 0.8052 0.7420 0.7420 0.5952 0.5446 0.5446 0.5367 0.4120 0.4120 0.1400 0.3782 0.3671 0.1708 0.1644 0.1670 0.1670 0.1984 0.2036 0.3277 0.3153 0.3032 0.2886 0.2753 0.2743 0.2390 0.2428 0.2492 0.2446 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.36075552 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.91615529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97024258 PAW double counting = 61735.53280876 -60114.73533755 entropy T*S EENTRO = 0.00147117 eigenvalues EBANDS = -2644.83000250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66661708 eV energy without entropy = -416.66808824 energy(sigma->0) = -416.66710747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3408874E-03 (-0.4099833E-06) number of electron 674.0000010 magnetization -0.0068488 augmentation part 200.1703958 magnetization -0.0001674 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.250880 electrons x Angstroem Tr[quadrupol] -14406.585608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001841 eV added-field ion interaction 8.951680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11638E-02 rms(broyden)= 0.11634E-02 rms(prec ) = 0.12104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5688 24.3808 11.8986 4.7530 2.7078 2.1673 1.8015 1.8015 1.6878 1.4117 1.4117 1.4257 0.9029 0.9029 0.9155 0.9155 0.7515 0.7515 0.5489 0.5489 0.6004 0.6004 0.4349 0.4101 0.1325 0.3800 0.3699 0.3448 0.1644 0.1708 0.1671 0.1671 0.1984 0.2038 0.3272 0.3167 0.3023 0.2790 0.2790 0.2716 0.2393 0.2493 0.2469 0.2434 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.60206389 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.91519769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97004199 PAW double counting = 61735.54012669 -60114.74286217 entropy T*S EENTRO = 0.00147221 eigenvalues EBANDS = -2644.07220312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66695797 eV energy without entropy = -416.66843018 energy(sigma->0) = -416.66744870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4598 total energy-change (2. order) :-0.2584597E-03 (-0.1904222E-06) number of electron 674.0000010 magnetization -0.0020372 augmentation part 200.1702747 magnetization 0.0028853 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.250708 electrons x Angstroem Tr[quadrupol] -14406.581475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001839 eV added-field ion interaction 8.945574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89905E-03 rms(broyden)= 0.89844E-03 rms(prec ) = 0.99903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4068 15.5121 12.1027 4.6978 2.5565 2.1395 1.8965 1.5387 1.5387 1.3718 0.9955 0.9955 0.7238 0.7238 0.7066 0.7066 0.6651 0.6651 0.6561 0.4772 0.1023 0.4341 0.3833 0.3531 0.3531 0.3674 0.1645 0.1708 0.1664 0.1677 0.1986 0.3326 0.3165 0.3018 0.2798 0.2748 0.2663 0.2336 0.2413 0.2490 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.59596052 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.93303145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97017834 PAW double counting = 61735.52845070 -60114.73084686 entropy T*S EENTRO = 0.00146667 eigenvalues EBANDS = -2644.04899457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66721642 eV energy without entropy = -416.66868309 energy(sigma->0) = -416.66770531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5296 total energy-change (2. order) :-0.4628717E-03 (-0.2105258E-06) number of electron 674.0000010 magnetization -0.0014063 augmentation part 200.1701348 magnetization 0.0017741 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.250454 electrons x Angstroem Tr[quadrupol] -14406.611825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001835 eV added-field ion interaction 9.683759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58651E-03 rms(broyden)= 0.58558E-03 rms(prec ) = 0.59999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4083 15.7162 12.1050 4.7498 2.7889 2.1470 1.9032 1.6359 1.6359 1.5237 1.0266 1.0266 0.7302 0.7302 0.7267 0.7267 0.7659 0.6480 0.6480 0.4956 0.4809 0.1044 0.3974 0.3545 0.3545 0.3717 0.3509 0.1645 0.1708 0.1664 0.1676 0.1985 0.3240 0.3154 0.3019 0.2666 0.2721 0.2775 0.2336 0.2490 0.2413 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.33414967 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.91670694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97013221 PAW double counting = 61735.57458241 -60114.77673643 entropy T*S EENTRO = 0.00146090 eigenvalues EBANDS = -2644.80416134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66767930 eV energy without entropy = -416.66914019 energy(sigma->0) = -416.66816626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4289 total energy-change (2. order) :-0.5342651E-03 (-0.1797009E-06) number of electron 674.0000010 magnetization -0.0019844 augmentation part 200.1700445 magnetization 0.0003418 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.250333 electrons x Angstroem Tr[quadrupol] -14406.602779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001833 eV added-field ion interaction 9.679079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49690E-03 rms(broyden)= 0.49581E-03 rms(prec ) = 0.56308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4193 15.6961 12.1070 4.9870 3.5244 2.1532 1.9284 1.6447 1.6447 1.6976 1.1346 0.9559 0.9559 0.6974 0.6974 0.7562 0.7562 0.6593 0.6593 0.5613 0.4911 0.1056 0.4098 0.3803 0.3803 0.3548 0.3548 0.1645 0.1708 0.1664 0.1676 0.3430 0.1985 0.3188 0.3011 0.3081 0.2322 0.2766 0.2720 0.2611 0.2490 0.2462 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.32947104 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.84847250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96974809 PAW double counting = 61735.56236533 -60114.76435894 entropy T*S EENTRO = 0.00145876 eigenvalues EBANDS = -2644.86802558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66821356 eV energy without entropy = -416.66967232 energy(sigma->0) = -416.66869981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4427 total energy-change (2. order) :-0.4901572E-03 (-0.2121076E-06) number of electron 674.0000010 magnetization -0.0023766 augmentation part 200.1700520 magnetization -0.0004956 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.250309 electrons x Angstroem Tr[quadrupol] -14406.594518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001833 eV added-field ion interaction 9.678147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39539E-03 rms(broyden)= 0.39402E-03 rms(prec ) = 0.41328E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4449 15.6448 12.1086 6.1645 4.0080 2.1887 2.0205 1.8604 1.5749 1.5749 1.2841 1.0385 1.0385 0.6870 0.6870 0.7318 0.7318 0.6836 0.6836 0.6053 0.5269 0.4881 0.1037 0.4007 0.3751 0.3556 0.3556 0.3579 0.1707 0.1645 0.1676 0.1664 0.1985 0.3216 0.3162 0.3015 0.2288 0.2761 0.2708 0.2708 0.2600 0.2410 0.2483 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.32853986 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.77835814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96930034 PAW double counting = 61735.53746880 -60114.73994142 entropy T*S EENTRO = 0.00145833 eigenvalues EBANDS = -2644.93677171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66870372 eV energy without entropy = -416.67016205 energy(sigma->0) = -416.66918983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4296 total energy-change (2. order) :-0.3556545E-03 (-0.2184028E-06) number of electron 674.0000010 magnetization -0.0020758 augmentation part 200.1700703 magnetization -0.0006976 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.250175 electrons x Angstroem Tr[quadrupol] -14406.625774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001831 eV added-field ion interaction 10.419389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27537E-03 rms(broyden)= 0.27341E-03 rms(prec ) = 0.28550E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 15.6499 12.0833 7.4635 4.1929 2.3269 2.0760 1.8740 1.5800 1.5800 1.3724 1.0606 1.0606 0.7013 0.7013 0.7273 0.7273 0.7493 0.6715 0.6715 0.5840 0.4902 0.1024 0.4253 0.3993 0.3503 0.3503 0.3718 0.3556 0.1645 0.1707 0.1664 0.1676 0.1984 0.3250 0.3172 0.3019 0.2266 0.2786 0.2739 0.2655 0.2408 0.2533 0.2476 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.06978386 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.72733465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96893148 PAW double counting = 61735.49374166 -60114.69669589 entropy T*S EENTRO = 0.00146124 eigenvalues EBANDS = -2645.72854732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66905937 eV energy without entropy = -416.67052062 energy(sigma->0) = -416.66954645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3906 total energy-change (2. order) :-0.1818286E-03 (-0.1539581E-06) number of electron 674.0000010 magnetization -0.0022665 augmentation part 200.1700878 magnetization -0.0013510 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.250434 electrons x Angstroem Tr[quadrupol] -14406.319129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001835 eV added-field ion interaction 4.452572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29571E-03 rms(broyden)= 0.29387E-03 rms(prec ) = 0.37678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 11.9949 10.7202 6.5682 4.2015 2.2860 2.1237 1.8315 1.3742 1.2686 0.9224 0.9224 0.9034 0.9034 0.6302 0.6302 0.7160 0.7160 0.0794 0.5923 0.5923 0.5080 0.4015 0.1707 0.1644 0.1664 0.1677 0.3753 0.3657 0.3341 0.3216 0.3216 0.3066 0.2222 0.2796 0.2342 0.2401 0.2583 0.2526 0.2470 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.10296258 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.70164932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96874655 PAW double counting = 61735.46521382 -60114.66840864 entropy T*S EENTRO = 0.00146154 eigenvalues EBANDS = -2639.78716796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66924120 eV energy without entropy = -416.67070274 energy(sigma->0) = -416.66972838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3727 total energy-change (2. order) :-0.9184670E-04 (-0.1300844E-06) number of electron 674.0000010 magnetization -0.0010518 augmentation part 200.1700895 magnetization -0.0002974 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.250312 electrons x Angstroem Tr[quadrupol] -14406.241590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001833 eV added-field ion interaction 2.956734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18257E-03 rms(broyden)= 0.17959E-03 rms(prec ) = 0.20752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 12.5247 10.6129 7.1433 4.2230 2.4169 2.1786 1.8033 1.4290 1.2003 1.2003 0.8672 0.8672 0.9478 0.7641 0.7641 0.6479 0.6479 0.0628 0.6182 0.6182 0.5827 0.4248 0.1707 0.1645 0.1664 0.1679 0.3988 0.3751 0.3657 0.2216 0.3256 0.3062 0.3137 0.3220 0.2340 0.2401 0.2470 0.2587 0.2527 0.2792 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.60712649 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.68295584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96863359 PAW double counting = 61735.44279130 -60114.64606245 entropy T*S EENTRO = 0.00146033 eigenvalues EBANDS = -2638.30992670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66933305 eV energy without entropy = -416.67079338 energy(sigma->0) = -416.66981983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3202 total energy-change (2. order) :-0.4834873E-04 (-0.7217978E-07) number of electron 674.0000010 magnetization -0.0003927 augmentation part 200.1700575 magnetization -0.0000479 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.250129 electrons x Angstroem Tr[quadrupol] -14406.202917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001830 eV added-field ion interaction 2.208281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22516E-03 rms(broyden)= 0.22276E-03 rms(prec ) = 0.31461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 12.5371 10.5331 8.2012 4.2015 2.4365 2.1508 1.8532 1.7831 1.4121 1.2783 0.8661 0.8661 0.9066 0.9066 0.7269 0.6353 0.6353 0.0501 0.6227 0.6227 0.6068 0.5485 0.4170 0.1707 0.1645 0.1665 0.1679 0.3847 0.3726 0.3568 0.2205 0.3229 0.3194 0.3063 0.2975 0.2320 0.2398 0.2588 0.2469 0.2528 0.2789 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85867579 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.68544667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96865635 PAW double counting = 61735.47317077 -60114.67655407 entropy T*S EENTRO = 0.00145935 eigenvalues EBANDS = -2637.55894316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66938140 eV energy without entropy = -416.67084075 energy(sigma->0) = -416.66986785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2631 total energy-change (2. order) :-0.1602494E-04 (-0.2743334E-07) number of electron 674.0000010 magnetization -0.0006030 augmentation part 200.1700349 magnetization -0.0004247 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.250063 electrons x Angstroem Tr[quadrupol] -14406.202696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001829 eV added-field ion interaction 2.207703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12932E-03 rms(broyden)= 0.12510E-03 rms(prec ) = 0.17868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 12.5269 10.4518 8.5212 4.1733 2.4391 2.2592 2.2592 1.7634 1.4019 1.2416 0.9192 0.9192 0.9470 0.9470 0.0492 0.6455 0.6455 0.7143 0.6366 0.6366 0.6008 0.6008 0.4823 0.4187 0.1707 0.1645 0.1665 0.1679 0.3798 0.3676 0.3479 0.2208 0.3237 0.3161 0.3059 0.2317 0.2399 0.2469 0.2523 0.2589 0.2793 0.2817 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85809937 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.68723845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96867816 PAW double counting = 61735.50038701 -60114.70372663 entropy T*S EENTRO = 0.00145976 eigenvalues EBANDS = -2637.55665687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66939742 eV energy without entropy = -416.67085719 energy(sigma->0) = -416.66988401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2485 total energy-change (2. order) :-0.4948772E-05 (-0.1701992E-07) number of electron 674.0000010 magnetization -0.0006030 augmentation part 200.1700349 magnetization -0.0004247 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.250026 electrons x Angstroem Tr[quadrupol] -14406.240496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001829 eV added-field ion interaction 2.953363 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.60375911 Ewald energy TEWEN = 351698.99896692 -Hartree energ DENC = -401511.68437985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96865420 PAW double counting = 61735.50398635 -60114.70719639 entropy T*S EENTRO = 0.00146018 eigenvalues EBANDS = -2638.30528620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66940237 eV energy without entropy = -416.67086255 energy(sigma->0) = -416.66988910 -------------------------------------------------------------------------------------------------------- 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 -74.0274 2 -74.0258 3 -74.0294 4 -74.0234 5 -74.0235 6 -74.0083 7 -74.0252 8 -74.0220 9 -74.0142 10 -74.0225 11 -74.0267 12 -74.0255 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1.00000 211 -3.0424 1.00000 212 -3.0379 1.00000 213 -3.0255 1.00000 214 -3.0220 1.00000 215 -2.8482 1.00000 216 -2.6646 1.00000 217 -2.6597 1.00000 218 -2.6572 1.00000 219 -2.6555 1.00000 220 -2.6550 1.00000 221 -2.6495 1.00000 222 -2.6076 1.00000 223 -2.5864 1.00000 224 -2.5848 1.00000 225 -2.5835 1.00000 226 -2.5790 1.00000 227 -2.5788 1.00000 228 -2.5749 1.00000 229 -2.5430 1.00000 230 -2.5408 1.00000 231 -2.5372 1.00000 232 -2.4998 1.00000 233 -2.4675 1.00000 234 -2.4439 1.00000 235 -2.4399 1.00000 236 -2.3921 1.00000 237 -2.3871 1.00000 238 -2.3841 1.00000 239 -2.3824 1.00000 240 -2.3820 1.00000 241 -2.3718 1.00000 242 -2.2941 1.00000 243 -2.2861 1.00000 244 -2.2844 1.00000 245 -2.2826 1.00000 246 -2.2747 1.00000 247 -2.1806 1.00000 248 -2.0175 1.00000 249 -2.0066 1.00000 250 -2.0038 1.00000 251 -1.9895 1.00000 252 -1.9878 1.00000 253 -1.9874 1.00000 254 -1.9475 1.00000 255 -1.9293 1.00000 256 -1.9260 1.00000 257 -1.9094 1.00000 258 -1.9043 1.00000 259 -1.9009 1.00000 260 -1.8991 1.00000 261 -1.8950 1.00000 262 -1.8725 1.00000 263 -1.8703 1.00000 264 -1.8686 1.00000 265 -1.8665 1.00000 266 -1.8650 1.00000 267 -1.8533 1.00000 268 -1.7157 1.00000 269 -1.7049 1.00000 270 -1.7035 1.00000 271 -1.6923 1.00000 272 -1.6799 1.00000 273 -1.6779 1.00000 274 -1.6676 1.00000 275 -1.6404 1.00000 276 -1.6252 1.00000 277 -1.6232 1.00000 278 -1.6201 1.00000 279 -1.5962 1.00000 280 -1.5782 1.00000 281 -1.5734 1.00000 282 -1.5691 1.00000 283 -1.5679 1.00000 284 -1.5592 1.00000 285 -1.5554 1.00000 286 -1.5481 1.00000 287 -1.4315 1.00000 288 -1.4240 1.00000 289 -1.4147 1.00000 290 -1.4124 1.00000 291 -1.4088 1.00000 292 -1.4072 1.00000 293 -1.3873 1.00000 294 -1.3115 1.00000 295 -1.3064 1.00000 296 -1.3012 1.00000 297 -1.2980 1.00000 298 -1.1244 1.00000 299 -1.1155 1.00000 300 -1.0786 1.00000 301 -0.9119 1.00000 302 -0.9041 1.00000 303 -0.8911 1.00000 304 -0.8862 1.00000 305 -0.8849 1.00000 306 -0.8809 1.00000 307 -0.8330 1.00000 308 -0.8303 1.00000 309 -0.7675 1.00000 310 -0.6990 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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) -37.71069 E6 (eV) : -19.9322 E8 (eV) : -17.7785 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 387294.04564386474.81730************ -328.02763 200.37529 183.32035 Hartree397427.46329396751.42642************ -169.71639 129.89150 189.81652 E(xc) -2991.03700 -2991.64011 -3010.36925 -0.58758 0.26370 -0.07728 Local ************************802558.47186 469.03860 -319.06387 -377.64844 n-local 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-.565E+01 0.150E-03 0.321E-03 0.322E-03 ----------------------------------------------------------------------------------------------- -.353E+02 0.327E+01 0.188E+02 0.512E-12 -.171E-12 -.209E-10 0.353E+02 -.327E+01 -.187E+02 0.103E-02 0.692E-03 -.116E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05384 6.38704 0.01172 -0.006801 0.007803 -0.125209 9.66811 8.78687 0.01138 -0.000520 -0.005875 -0.132650 8.28254 6.38689 0.01192 0.003555 0.006594 -0.119862 6.89655 8.78744 0.01048 -0.001252 0.004787 -0.145545 12.43957 3.98601 0.01192 -0.002094 -0.004292 -0.111779 11.05364 1.58581 0.01054 -0.004386 0.001566 -0.139376 9.66821 3.98620 0.01071 0.000146 -0.002092 -0.141981 2.73847 1.58591 0.01176 -0.005253 0.006770 -0.114952 15.21153 8.78782 0.01127 -0.002556 0.010021 -0.131140 13.82556 6.38726 0.01182 -0.005405 0.007965 -0.117647 12.43983 8.78718 0.01091 -0.002176 0.002177 -0.137820 5.51061 6.38709 0.01205 0.001204 0.006426 -0.112624 8.28283 1.58553 0.01086 0.005651 -0.003846 -0.137146 6.89686 3.98623 0.01206 0.003053 -0.000150 -0.112328 5.51087 1.58566 0.01193 0.001431 -0.002981 -0.115151 4.12469 3.98631 0.01119 -0.003504 0.000682 -0.128261 12.43965 7.18578 2.28999 -0.002265 -0.017445 0.073477 11.05454 4.78642 2.28940 0.011471 -0.006181 0.063245 9.66820 7.18636 2.29145 0.000016 -0.007433 0.102351 13.82781 4.78530 2.29358 0.025104 -0.022044 0.129671 11.05330 9.58674 2.28974 -0.010487 -0.005106 0.071820 4.12447 2.38777 2.29292 -0.001442 0.024237 0.129509 8.28304 9.58718 2.28906 0.010930 0.005556 0.053016 12.44322 2.38763 2.29290 0.061094 0.027885 0.129635 8.28208 4.78690 2.28982 -0.003071 -0.000029 0.071226 6.89666 7.18655 2.29001 0.004541 -0.006589 0.080542 5.50890 4.78553 2.29311 -0.019710 -0.015950 0.110586 15.21172 7.18411 2.29068 0.000120 -0.037968 0.074818 9.66891 2.38517 2.28947 0.011085 -0.007601 0.072251 13.82609 9.58733 2.28983 0.002836 0.001431 0.071587 6.89412 2.38688 2.29092 -0.036396 0.013364 0.082824 16.59768 9.58704 2.28930 0.007410 0.001807 0.062461 5.50409 3.18299 4.55482 -0.001019 -0.001133 0.040096 4.12725 5.57760 4.55742 -0.003318 0.033171 -0.018682 2.75155 3.18640 4.56679 0.051922 0.015760 0.139416 12.43940 5.58035 4.54268 -0.005406 -0.005402 0.056981 6.90113 0.78169 4.53904 -0.001872 0.006088 0.066326 11.05664 7.98095 4.54187 0.002453 0.006731 0.050577 4.12523 0.77728 4.54158 0.000520 -0.001896 0.061597 13.82904 7.98250 4.53751 0.003601 0.011158 0.045849 9.66865 5.57795 4.54445 -0.001911 -0.005307 0.062886 8.28666 3.17678 4.53489 -0.004939 -0.008143 0.055018 6.89863 5.58359 4.54436 0.015960 -0.008572 0.032005 11.05687 3.17818 4.53903 0.003711 0.002257 0.058358 8.28195 7.98106 4.54260 -0.005523 0.005570 0.050827 1.35173 0.78176 4.53759 0.007438 0.002224 0.061687 5.50891 7.98313 4.53879 -0.000460 0.021860 0.022918 9.66990 0.78080 4.54580 -0.001075 0.001153 0.054383 6.92164 3.96779 6.81727 -0.036960 0.015462 -0.176143 5.51861 1.55334 6.83641 -0.006423 0.031859 0.019548 4.12281 3.96979 6.88825 0.020900 0.137093 0.000864 8.28772 1.56986 6.85451 0.005163 0.004614 -0.007821 5.52307 6.39465 6.83558 0.056805 0.055595 -0.133437 15.21159 8.77886 6.84381 0.014675 -0.008483 0.005510 13.81283 6.38793 6.83464 0.003186 0.021596 -0.060285 12.44207 8.77308 6.84349 0.003237 0.007884 -0.014436 2.73328 1.55525 6.83845 0.010427 0.013476 0.026111 12.42415 3.97408 6.84099 0.006600 0.004743 0.010225 11.05528 1.57210 6.84609 -0.007962 0.003227 -0.014739 9.67530 3.97240 6.85087 0.001925 0.009642 -0.019024 9.67057 8.76829 6.84457 -0.007848 -0.001297 -0.015812 8.29178 6.37525 6.85833 -0.024425 -0.010641 0.059701 6.90037 8.77473 6.84245 -0.007973 -0.015246 -0.009237 11.05291 6.37461 6.84705 -0.013604 -0.002813 -0.017455 7.55311 3.48592 9.50257 0.119258 0.657440 -0.374571 7.52962 5.11145 9.18813 0.050823 -0.687622 0.169823 5.35518 4.39245 9.40407 -0.122834 -0.231863 -0.303825 4.18551 5.38467 9.34746 -0.367145 0.264938 -0.146927 7.10805 4.35002 9.71162 -0.937604 -0.059648 -2.459880 4.40036 4.46063 9.13128 0.144576 -0.355402 0.510380 8.72309 4.23671 11.44806 -2.390185 1.006346 1.509864 6.44392 5.51312 11.96008 0.334154 1.278443 0.068884 7.21450 4.33040 11.68777 3.048826 -2.198352 1.176892 ----------------------------------------------------------------------------------- total drift: 0.000181 0.000174 -0.000723 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.3800945603 eV energy without entropy= -454.3815547370 energy(sigma->0) = -454.38058129 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.216 7.203 7.795 2 0.376 0.216 7.203 7.795 3 0.376 0.216 7.203 7.795 4 0.376 0.216 7.204 7.795 5 0.376 0.216 7.203 7.794 6 0.376 0.215 7.205 7.796 7 0.376 0.216 7.203 7.795 8 0.376 0.216 7.203 7.795 9 0.376 0.216 7.205 7.796 10 0.376 0.216 7.203 7.795 11 0.376 0.216 7.203 7.795 12 0.376 0.216 7.203 7.795 13 0.376 0.216 7.205 7.796 14 0.376 0.216 7.203 7.795 15 0.376 0.216 7.203 7.795 16 0.377 0.215 7.203 7.795 17 0.367 0.276 7.198 7.840 18 0.366 0.276 7.199 7.841 19 0.367 0.276 7.198 7.840 20 0.366 0.275 7.199 7.839 21 0.367 0.276 7.198 7.840 22 0.366 0.275 7.199 7.840 23 0.366 0.276 7.199 7.841 24 0.366 0.275 7.200 7.841 25 0.367 0.276 7.198 7.840 26 0.367 0.276 7.198 7.841 27 0.366 0.275 7.199 7.839 28 0.366 0.275 7.200 7.841 29 0.367 0.276 7.196 7.839 30 0.367 0.276 7.197 7.839 31 0.366 0.275 7.201 7.842 32 0.367 0.276 7.197 7.840 33 0.366 0.274 7.196 7.836 34 0.365 0.272 7.200 7.837 35 0.366 0.275 7.190 7.830 36 0.366 0.273 7.198 7.837 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.274 7.199 7.838 41 0.365 0.272 7.198 7.836 42 0.366 0.274 7.198 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.837 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.198 7.838 48 0.366 0.273 7.199 7.838 49 0.376 0.221 7.219 7.815 50 0.375 0.213 7.208 7.796 51 0.352 0.229 7.178 7.759 52 0.376 0.215 7.204 7.795 53 0.374 0.213 7.218 7.805 54 0.376 0.215 7.202 7.792 55 0.376 0.214 7.211 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.213 7.206 7.793 58 0.374 0.213 7.207 7.794 59 0.376 0.214 7.202 7.791 60 0.376 0.217 7.203 7.795 61 0.376 0.215 7.200 7.792 62 0.378 0.218 7.205 7.801 63 0.376 0.216 7.200 7.791 64 0.376 0.215 7.200 7.792 65 1.124 0.595 0.340 2.060 66 1.089 0.581 0.317 1.986 67 1.147 0.677 0.340 2.165 68 1.175 0.632 0.356 2.163 69 0.148 0.643 0.000 0.791 70 0.147 0.640 0.000 0.787 71 0.155 0.617 0.000 0.773 72 0.154 0.626 0.000 0.781 73 0.525 0.677 0.109 1.312 -------------------------------------------------- tot 29.38 21.38 462.32 513.08 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): 5479.241 User time (sec): 4560.386 System time (sec): 918.855 Elapsed time (sec): 5481.761 Maximum memory used (kb): 219984. Average memory used (kb): N/A Minor page faults: 465405 Major page faults: 7 Voluntary context switches: 3036