vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.24 00:26:21 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.79 19 2.80 4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.914 0.415 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 7 2.77 5 2.77 4 2.77 13 2.77 8 2.77 9 2.77 32 2.79 29 2.79 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.78 24 2.79 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.80 30 2.80 32 2.80 10 0.914 0.665 0.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 30 2.80 21 2.80 17 2.80 12 0.164 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 27 2.80 31 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80 22 2.80 17 0.748 0.748 0.079- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 36 2.78 10 2.79 1 2.79 11 2.80 18 0.748 0.498 0.079- 41 2.77 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 44 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.80 10 2.81 21 0.498 0.998 0.079- 23 2.77 38 2.77 19 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 39 2.78 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 27 2.77 20 2.77 23 2.77 21 2.77 35 2.79 16 2.80 8 2.81 15 2.81 23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 26 2.77 19 2.77 46 2.77 22 2.77 39 2.77 8 2.78 2 2.79 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.80 35 2.80 6 2.82 25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.78 41 2.78 7 2.79 14 2.79 3 2.79 26 0.248 0.748 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 25 2.78 3 2.79 12 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.77 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 32 2.77 18 2.77 48 2.77 25 2.77 44 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77 32 2.78 13 2.79 11 2.80 9 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78 33 2.79 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 26 2.77 48 2.77 30 2.78 24 2.78 46 2.78 28 2.78 6 2.79 4 2.79 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78 31 2.79 42 2.79 50 2.80 51 2.85 34 0.081 0.581 0.157- 35 2.76 33 2.76 20 2.76 53 2.77 40 2.78 36 2.78 27 2.78 43 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79 57 2.79 51 2.79 20 2.79 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.082 0.157- 42 2.77 30 2.77 31 2.77 40 2.77 21 2.77 38 2.77 39 2.77 48 2.78 33 2.78 50 2.80 52 2.80 56 2.81 38 0.581 0.831 0.157- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 45 2.76 22 2.76 46 2.77 38 2.77 37 2.77 35 2.77 23 2.77 33 2.78 21 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 17 2.77 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.157- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.78 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 39 2.76 19 2.76 23 2.76 43 2.77 46 2.77 26 2.77 47 2.77 38 2.78 41 2.78 62 2.80 63 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78 35 2.78 63 2.80 57 2.80 59 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 32 2.77 30 2.77 37 2.78 54 2.80 59 2.80 52 2.80 49 0.415 0.415 0.233- 65 2.64 66 2.67 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79 50 2.79 53 2.80 51 2.80 50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.81 51 0.161 0.416 0.238- 67 2.72 68 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 53 2.81 50 2.81 34 2.84 33 2.85 52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.77 62 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.82 55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.915 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 59 2.77 61 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80 39 2.81 58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.666 0.236- 66 2.74 61 2.75 64 2.76 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.77 46 2.80 45 2.80 47 2.82 64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81 41 2.81 65 0.514 0.365 0.318- 69 0.98 66 1.55 49 2.64 66 0.422 0.525 0.314- 69 0.97 65 1.55 67 2.40 49 2.67 62 2.74 67 0.251 0.454 0.321- 70 0.99 68 1.56 66 2.40 51 2.72 68 0.092 0.560 0.319- 70 0.97 67 1.56 51 2.72 69 0.420 0.442 0.324- 66 0.97 65 0.98 70 0.159 0.461 0.318- 68 0.97 67 0.99 71 0.563 0.448 0.404- 72 0.306 0.576 0.415- 73 0.434 0.449 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.663972850 0.665110130 0.999937310 0.414193600 0.914897580 0.999824370 0.414181000 0.665170540 0.999892410 0.164025890 0.915196380 0.999681050 0.914187470 0.414969420 0.000257670 0.914085700 0.165176920 0.999920120 0.664274920 0.414918520 0.999808630 0.164131890 0.165214930 0.000338460 0.913863490 0.915208470 0.999676940 0.913947860 0.665006060 0.000005440 0.664098070 0.914968350 0.999790730 0.163959830 0.665130340 0.999839210 0.664298470 0.164826390 0.999871840 0.414176340 0.414842790 0.999823540 0.414085300 0.164870650 0.000190060 0.164017080 0.414861900 0.000262630 0.747661430 0.748017470 0.078790670 0.747823630 0.498203010 0.078844450 0.497770620 0.748122020 0.078895000 0.998045010 0.498001160 0.079352380 0.497607500 0.998072730 0.078838940 0.247633700 0.248653070 0.079608790 0.247823740 0.998414300 0.078737210 0.998434320 0.248817380 0.079361380 0.497796400 0.498022660 0.078499780 0.247586800 0.748417140 0.078477410 0.247630550 0.498112080 0.078790390 0.997614970 0.748001680 0.078543950 0.747894800 0.248285660 0.078784260 0.747449500 0.998410770 0.078741470 0.497112350 0.248352410 0.078804890 0.997528690 0.998867960 0.078532480 0.330000550 0.331871490 0.157183020 0.081180760 0.581404550 0.156959980 0.082127890 0.332273600 0.158405930 0.830993240 0.581175230 0.156826190 0.580998250 0.081604670 0.156637180 0.581374730 0.831277060 0.156636610 0.331135790 0.080987240 0.156946170 0.831123890 0.831925130 0.156265510 0.581635470 0.580727610 0.156577240 0.581877230 0.330582690 0.156036420 0.331260890 0.582216530 0.155869330 0.832199020 0.330847150 0.156613520 0.330732610 0.831914990 0.156369200 0.081140380 0.082101280 0.156690330 0.080277180 0.832799100 0.155827290 0.831300430 0.081711300 0.156651730 0.414607270 0.414507940 0.233423630 0.415336790 0.162620540 0.235849300 0.161398950 0.415708720 0.238095630 0.665103870 0.163781460 0.236010980 0.163762860 0.667850980 0.234331860 0.914276160 0.915182240 0.235713620 0.911964450 0.666892970 0.235377830 0.664464850 0.914529130 0.235844730 0.164743110 0.162972530 0.236462720 0.912482090 0.414748980 0.236353510 0.914645150 0.164289740 0.236053190 0.665526010 0.414291450 0.235571290 0.414803420 0.914140800 0.235970640 0.415221060 0.665569290 0.235545390 0.164694570 0.914845180 0.235618080 0.664221030 0.664665140 0.236015890 0.513987950 0.365442210 0.318191320 0.422092410 0.525343550 0.314220710 0.250965630 0.453876560 0.320932450 0.091534170 0.559969600 0.318563200 0.419503680 0.442267590 0.323643940 0.158959380 0.460911840 0.318004870 0.563004760 0.447875440 0.404419250 0.306300470 0.576157090 0.415179790 0.434292040 0.449317960 0.413168050 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552 length of vectors 11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66397285 0.66511013 0.99993731 0.41419360 0.91489758 0.99982437 0.41418100 0.66517054 0.99989241 0.16402589 0.91519638 0.99968105 0.91418747 0.41496942 0.00025767 0.91408570 0.16517692 0.99992012 0.66427492 0.41491852 0.99980863 0.16413189 0.16521493 0.00033846 0.91386349 0.91520847 0.99967694 0.91394786 0.66500606 0.00000544 0.66409807 0.91496835 0.99979073 0.16395983 0.66513034 0.99983921 0.66429847 0.16482639 0.99987184 0.41417634 0.41484279 0.99982354 0.41408530 0.16487065 0.00019006 0.16401708 0.41486190 0.00026263 0.74766143 0.74801747 0.07879067 0.74782363 0.49820301 0.07884445 0.49777062 0.74812202 0.07889500 0.99804501 0.49800116 0.07935238 0.49760750 0.99807273 0.07883894 0.24763370 0.24865307 0.07960879 0.24782374 0.99841430 0.07873721 0.99843432 0.24881738 0.07936138 0.49779640 0.49802266 0.07849978 0.24758680 0.74841714 0.07847741 0.24763055 0.49811208 0.07879039 0.99761497 0.74800168 0.07854395 0.74789480 0.24828566 0.07878426 0.74744950 0.99841077 0.07874147 0.49711235 0.24835241 0.07880489 0.99752869 0.99886796 0.07853248 0.33000055 0.33187149 0.15718302 0.08118076 0.58140455 0.15695998 0.08212789 0.33227360 0.15840593 0.83099324 0.58117523 0.15682619 0.58099825 0.08160467 0.15663718 0.58137473 0.83127706 0.15663661 0.33113579 0.08098724 0.15694617 0.83112389 0.83192513 0.15626551 0.58163547 0.58072761 0.15657724 0.58187723 0.33058269 0.15603642 0.33126089 0.58221653 0.15586933 0.83219902 0.33084715 0.15661352 0.33073261 0.83191499 0.15636920 0.08114038 0.08210128 0.15669033 0.08027718 0.83279910 0.15582729 0.83130043 0.08171130 0.15665173 0.41460727 0.41450794 0.23342363 0.41533679 0.16262054 0.23584930 0.16139895 0.41570872 0.23809563 0.66510387 0.16378146 0.23601098 0.16376286 0.66785098 0.23433186 0.91427616 0.91518224 0.23571362 0.91196445 0.66689297 0.23537783 0.66446485 0.91452913 0.23584473 0.16474311 0.16297253 0.23646272 0.91248209 0.41474898 0.23635351 0.91464515 0.16428974 0.23605319 0.66552601 0.41429145 0.23557129 0.41480342 0.91414080 0.23597064 0.41522106 0.66556929 0.23554539 0.16469457 0.91484518 0.23561808 0.66422103 0.66466514 0.23601589 0.51398795 0.36544221 0.31819132 0.42209241 0.52534355 0.31422071 0.25096563 0.45387656 0.32093245 0.09153417 0.55996960 0.31856320 0.41950368 0.44226759 0.32364394 0.15895938 0.46091184 0.31800487 0.56300476 0.44787544 0.40441925 0.30630047 0.57615709 0.41517979 0.43429204 0.44931796 0.41316805 position of ions in cartesian coordinates (Angst): 11.04840498 6.38607942 29.05058931 9.66381166 8.78442283 29.04730814 8.27932267 6.38665945 29.04928486 6.89188373 8.78729177 29.04314434 12.43586691 3.98434418 0.00748593 11.05002643 1.58595228 29.05008990 9.66482938 3.98385546 29.04685085 2.73557446 1.58631724 0.00983308 15.20532502 8.78740785 29.04302494 13.81927593 6.38508019 0.00015805 12.43486976 8.78510233 29.04633081 5.50492281 6.38627347 29.04773927 8.27871732 1.58258666 29.04868725 6.89159170 3.98312834 29.04728402 5.50487435 1.58301162 0.00552170 4.11820701 3.98331182 0.00763003 12.43584454 7.18211730 2.28905890 11.05280893 4.78351456 2.29062134 9.66590976 7.18312114 2.29208994 13.82586933 4.78157649 2.30537793 11.04969047 9.58303210 2.29046126 4.12388579 2.38745161 2.31282726 8.28225645 9.58631169 2.28750576 12.44884781 2.38902924 2.30563940 8.27978235 4.78178292 2.28060784 6.89378283 7.18595475 2.27995794 5.50671436 4.78264149 2.28905076 15.20696684 7.18196569 2.28189109 9.66819371 2.38392391 2.28887267 13.82153757 9.58627780 2.28762952 6.88816387 2.38456482 2.28947202 16.59667488 9.59066753 2.28155786 5.49839593 3.18647634 4.56654564 4.12302985 5.58237721 4.56006579 2.75248568 3.19033721 4.60207412 12.43485439 5.58017539 4.55617887 6.89384071 0.78353025 4.55068767 11.05378593 7.98153732 4.55067111 4.12021799 0.77760197 4.55966457 13.82632236 7.98775979 4.53988976 9.66776844 5.57587755 4.54894627 8.28378302 3.17410188 4.53323414 6.90014434 5.59017347 4.52837978 11.06054162 3.17664110 4.55000029 8.27847822 7.98766243 4.54290221 1.35471957 0.78829847 4.55223181 5.50660501 7.99615125 4.52715841 9.66950697 0.78455406 4.55111038 6.89451315 3.97991326 6.78151914 5.50627612 1.56140711 6.85199071 4.09387437 3.99144259 6.91725201 8.28185419 1.57255372 6.85668790 5.51782075 6.41239579 6.80790542 15.20975484 8.78715600 6.84804887 13.80774605 6.40319743 6.83829337 12.43650142 8.78088514 6.85185794 2.72992037 1.56478675 6.86981204 12.41573754 3.98222761 6.86663922 11.05131096 1.57743399 6.85791420 9.67522396 3.97783462 6.84391385 9.66637750 8.77715658 6.85551593 8.29306416 6.39048806 6.84316139 6.89735046 8.78391971 6.84527321 11.04868974 6.38180683 6.85683055 7.72434338 3.50880685 9.24422488 7.59191178 5.04410545 9.12886909 5.29847267 4.35791252 9.32386132 4.11899350 5.37656875 9.25502889 7.10268339 4.24644856 9.40263664 4.31740833 4.42546202 9.23880806 8.72475230 4.30029254 11.74935411 6.58982047 5.53199353 12.06197374 7.30572382 4.31414295 12.00352784 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4689 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4219647E+04 (-0.2538358E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14406.707959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010700 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151674 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400686.92323957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.57841195 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00242434 eigenvalues EBANDS = 2459.94639784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.64691331 eV energy without entropy = 4219.64933765 energy(sigma->0) = 4219.64772142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4325535E+04 (-0.3929314E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14406.707959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010700 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151674 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400686.92323957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.57841195 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00341957 eigenvalues EBANDS = -1865.58731092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.88779068 eV energy without entropy = -105.88437111 energy(sigma->0) = -105.88665082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3213869E+03 (-0.3005240E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14406.707959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010700 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151674 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400686.92323957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.57841195 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01178360 eigenvalues EBANDS = -2186.98940718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.27468376 eV energy without entropy = -427.28646736 energy(sigma->0) = -427.27861163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8451514E+01 (-0.8355125E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14406.707959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010700 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151674 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400686.92323957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.57841195 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01261161 eigenvalues EBANDS = -2195.44174877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.72619735 eV energy without entropy = -435.73880896 energy(sigma->0) = -435.73040122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2784217E+00 (-0.2777204E+00) number of electron 674.0000008 magnetization 69.8749128 augmentation part 188.3728885 magnetization 53.6306644 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem Tr[quadrupol] -14406.707959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10041E+02 rms(broyden)= 0.10040E+02 rms(prec ) = 0.10115E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151674 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400686.92323957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.57841195 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01285409 eigenvalues EBANDS = -2195.72041293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.00461902 eV energy without entropy = -436.01747312 energy(sigma->0) = -436.00890372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4676332E+02 (-0.1103860E+02) number of electron 674.0000009 magnetization 67.0529140 augmentation part 199.4869352 magnetization 50.8500056 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.834405 electrons x Angstroem Tr[quadrupol] -14394.037334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020369 eV added-field ion interaction 42.106153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72342E+01 rms(broyden)= 0.72336E+01 rms(prec ) = 0.77471E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.73800142 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -399830.94264840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15878161 PAW double counting = 52152.81102687 -50444.70466287 entropy T*S EENTRO = 0.01867418 eigenvalues EBANDS = -2961.87479736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.24129755 eV energy without entropy = -389.25997173 energy(sigma->0) = -389.24752228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11391 total energy-change (2. order) :-0.4192812E+03 (-0.4481104E+02) number of electron 674.0000007 magnetization 65.5012155 augmentation part 181.2665981 magnetization 46.5571778 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.600963 electrons x Angstroem Tr[quadrupol] -14394.921832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.274744 eV added-field ion interaction -470.964999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14918E+02 rms(broyden)= 0.14918E+02 rms(prec ) = 0.20088E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6144 1.0789 0.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 881.41247334 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400706.33065594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.25476149 PAW double counting = 56185.95352624 -54511.27428930 entropy T*S EENTRO = 0.00910119 eigenvalues EBANDS = -1951.10177312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -808.52252910 eV energy without entropy = -808.53163030 energy(sigma->0) = -808.52556283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10037 total energy-change (2. order) : 0.3096358E+03 (-0.1178116E+02) number of electron 674.0000008 magnetization 62.7186025 augmentation part 195.9261287 magnetization 50.3305836 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.549697 electrons x Angstroem Tr[quadrupol] -14409.599173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.190189 eV added-field ion interaction 136.271389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91614E+01 rms(broyden)= 0.91611E+01 rms(prec ) = 0.10355E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6322 1.4096 0.3279 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1489.73341664 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400398.83849099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.90533350 PAW double counting = 58154.26625632 -56504.13315674 entropy T*S EENTRO = -0.02431862 eigenvalues EBANDS = -2532.35010183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.88673474 eV energy without entropy = -498.86241611 energy(sigma->0) = -498.87862853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) : 0.8450359E+02 (-0.6760279E+01) number of electron 674.0000008 magnetization 60.2058428 augmentation part 200.4828685 magnetization 49.1369127 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.138061 electrons x Angstroem Tr[quadrupol] -14384.247873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000558 eV added-field ion interaction -7.790748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56184E+01 rms(broyden)= 0.56181E+01 rms(prec ) = 0.74299E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 1.7031 0.6348 0.3837 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.86091139 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -399769.41687784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.24377600 PAW double counting = 60907.54092682 -59286.74097414 entropy T*S EENTRO = -0.01384392 eigenvalues EBANDS = -2908.41138580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38314049 eV energy without entropy = -414.36929657 energy(sigma->0) = -414.37852585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) : 0.1937125E+02 (-0.4248874E+01) number of electron 674.0000008 magnetization 58.6032910 augmentation part 199.9766746 magnetization 43.9414215 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.386676 electrons x Angstroem Tr[quadrupol] -14411.031593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.166646 eV added-field ion interaction -106.195613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45736E+01 rms(broyden)= 0.45733E+01 rms(prec ) = 0.65574E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6844 1.8332 0.6537 0.4265 0.3840 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1247.28995745 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400404.74208219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87983566 PAW double counting = 61435.13541007 -59807.38500577 entropy T*S EENTRO = -0.01836069 eigenvalues EBANDS = -2164.72597020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.01188867 eV energy without entropy = -394.99352799 energy(sigma->0) = -395.00576844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10276 total energy-change (2. order) : 0.1118475E+02 (-0.2303674E+01) number of electron 674.0000008 magnetization 56.8379117 augmentation part 199.5069990 magnetization 40.3022294 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.937990 electrons x Angstroem Tr[quadrupol] -14426.003787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025740 eV added-field ion interaction -33.340181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42630E+01 rms(broyden)= 0.42628E+01 rms(prec ) = 0.53238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6685 2.1169 0.7119 0.4215 0.4215 0.1265 0.2127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.28629566 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400663.43380696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.76405486 PAW double counting = 61891.92250475 -60265.37854379 entropy T*S EENTRO = -0.01860162 eigenvalues EBANDS = -1968.52336519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.82713530 eV energy without entropy = -383.80853368 energy(sigma->0) = -383.82093476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10019 total energy-change (2. order) : 0.7934330E+01 (-0.8004960E+00) number of electron 674.0000008 magnetization 55.7773994 augmentation part 200.5430549 magnetization 39.5489684 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.007331 electrons x Angstroem Tr[quadrupol] -14417.195894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.348090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28606E+01 rms(broyden)= 0.28596E+01 rms(prec ) = 0.36357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6401 2.0736 0.5782 0.5782 0.4379 0.4379 0.1257 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30412544 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400452.68790166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28551485 PAW double counting = 62662.27220354 -61044.99181201 entropy T*S EENTRO = 0.01170765 eigenvalues EBANDS = -2192.64097024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89280543 eV energy without entropy = -375.90451308 energy(sigma->0) = -375.89670798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.5032340E+00 (-0.3359020E+00) number of electron 674.0000008 magnetization 55.1478454 augmentation part 200.8957431 magnetization 39.2646681 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.311000 electrons x Angstroem Tr[quadrupol] -14411.045397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002830 eV added-field ion interaction 10.126375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23336E+01 rms(broyden)= 0.23335E+01 rms(prec ) = 0.29693E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5994 2.0807 0.5278 0.5278 0.5296 0.1259 0.3952 0.3837 0.2247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.77576169 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400318.47445510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99231221 PAW double counting = 62524.20116475 -60906.26411981 entropy T*S EENTRO = -0.00301467 eigenvalues EBANDS = -2336.17154745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38957138 eV energy without entropy = -375.38655671 energy(sigma->0) = -375.38856649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10120 total energy-change (2. order) : 0.1199341E+01 (-0.1273489E+00) number of electron 674.0000008 magnetization 53.7800537 augmentation part 200.9619636 magnetization 38.0310206 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.378024 electrons x Angstroem Tr[quadrupol] -14407.632173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004181 eV added-field ion interaction 12.308723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15220E+01 rms(broyden)= 0.15220E+01 rms(prec ) = 0.18035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6225 2.1115 0.7506 0.7506 0.5567 0.4357 0.4357 0.1259 0.2432 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.95675908 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400251.00429957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.47501348 PAW double counting = 62517.76187910 -60899.80593150 entropy T*S EENTRO = -0.01448239 eigenvalues EBANDS = -2403.11349604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19023083 eV energy without entropy = -374.17574845 energy(sigma->0) = -374.18540337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.3334101E+01 (-0.1178729E+00) number of electron 674.0000008 magnetization 51.8103116 augmentation part 201.1041653 magnetization 36.1153079 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.527662 electrons x Angstroem Tr[quadrupol] -14401.843715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008146 eV added-field ion interaction 17.181024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11921E+01 rms(broyden)= 0.11920E+01 rms(prec ) = 0.12722E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6321 2.0897 0.9334 0.9334 0.5389 0.5389 0.3592 0.3592 0.1259 0.2365 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.82509544 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400138.49134126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.16560422 PAW double counting = 62583.22376878 -60965.91392908 entropy T*S EENTRO = -0.00863158 eigenvalues EBANDS = -2519.87922498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.52433147 eV energy without entropy = -377.51569989 energy(sigma->0) = -377.52145428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10480 total energy-change (2. order) :-0.5303083E+01 (-0.1133143E+00) number of electron 674.0000008 magnetization 48.7062269 augmentation part 201.0626318 magnetization 33.3482778 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.759260 electrons x Angstroem Tr[quadrupol] -14399.697738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016865 eV added-field ion interaction 45.110213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12319E+01 rms(broyden)= 0.12319E+01 rms(prec ) = 0.14384E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6619 1.8798 1.1895 1.1895 0.6764 0.6764 0.3973 0.3973 0.1259 0.3114 0.2480 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.74556418 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400092.19689842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.84914198 PAW double counting = 62571.98444756 -60953.51785570 entropy T*S EENTRO = -0.01070671 eigenvalues EBANDS = -2597.23543464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82741476 eV energy without entropy = -382.81670806 energy(sigma->0) = -382.82384586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11475 total energy-change (2. order) :-0.6211106E+01 (-0.2304675E+00) number of electron 674.0000008 magnetization 46.5720743 augmentation part 200.6046380 magnetization 31.9331894 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.888212 electrons x Angstroem Tr[quadrupol] -14400.254162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023080 eV added-field ion interaction 63.372059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94249E+00 rms(broyden)= 0.94246E+00 rms(prec ) = 0.10082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6719 1.8285 1.8285 0.9095 0.6891 0.6891 0.5759 0.3757 0.3757 0.1259 0.2510 0.2276 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.00119545 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400112.41103773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.03790026 PAW double counting = 62466.49806381 -60844.71501225 entropy T*S EENTRO = -0.00323584 eigenvalues EBANDS = -2601.00072140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03852069 eV energy without entropy = -389.03528485 energy(sigma->0) = -389.03744207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10533 total energy-change (2. order) :-0.3073465E+01 (-0.7969662E-01) number of electron 674.0000008 magnetization 44.6907761 augmentation part 200.4823086 magnetization 30.4244184 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.982118 electrons x Angstroem Tr[quadrupol] -14400.034961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028219 eV added-field ion interaction 73.002392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62907E+00 rms(broyden)= 0.62905E+00 rms(prec ) = 0.64338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6710 1.9112 1.9112 0.6621 0.6621 0.8145 0.8145 0.3998 0.3998 0.3500 0.1259 0.2458 0.2396 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.62639024 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400110.20548554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.85322126 PAW double counting = 62445.06161118 -60822.38678921 entropy T*S EENTRO = -0.01003449 eigenvalues EBANDS = -2614.60522617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.11198572 eV energy without entropy = -392.10195123 energy(sigma->0) = -392.10864089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10434 total energy-change (2. order) :-0.2522289E+01 (-0.4081653E-01) number of electron 674.0000008 magnetization 41.9575744 augmentation part 200.5122499 magnetization 28.2850628 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.033125 electrons x Angstroem Tr[quadrupol] -14398.710112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031226 eV added-field ion interaction 73.711294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65669E+00 rms(broyden)= 0.65668E+00 rms(prec ) = 0.72170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7034 2.0790 2.0790 0.8744 0.8744 0.7129 0.7129 0.6151 0.4013 0.4013 0.1259 0.3071 0.2474 0.2298 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.33228489 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400086.47028093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.99561662 PAW double counting = 62462.14136458 -60839.85815220 entropy T*S EENTRO = -0.01243409 eigenvalues EBANDS = -2639.31700095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.63427508 eV energy without entropy = -394.62184100 energy(sigma->0) = -394.63013039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11481 total energy-change (2. order) :-0.2937743E+01 (-0.8280379E-01) number of electron 674.0000008 magnetization 38.5622875 augmentation part 200.5265511 magnetization 25.8548395 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.046649 electrons x Angstroem Tr[quadrupol] -14397.790918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032049 eV added-field ion interaction 71.553440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78655E+00 rms(broyden)= 0.78654E+00 rms(prec ) = 0.92601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7282 2.2995 2.2995 1.0643 1.0643 0.6859 0.6859 0.6485 0.3916 0.3916 0.1259 0.3327 0.2864 0.1864 0.2243 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.17360743 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400072.40909565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.10768156 PAW double counting = 62449.23623374 -60827.17965507 entropy T*S EENTRO = -0.01240523 eigenvalues EBANDS = -2652.04271226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.57201849 eV energy without entropy = -397.55961326 energy(sigma->0) = -397.56788341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11995 total energy-change (2. order) :-0.2883744E+01 (-0.1049607E+00) number of electron 674.0000008 magnetization 35.0006951 augmentation part 200.4629422 magnetization 23.4777046 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.011208 electrons x Angstroem Tr[quadrupol] -14397.732386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029915 eV added-field ion interaction 63.096389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78796E+00 rms(broyden)= 0.78795E+00 rms(prec ) = 0.95034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7604 2.5633 2.5633 1.2205 1.2205 0.6577 0.6577 0.5867 0.5867 0.3921 0.3921 0.3337 0.1259 0.2377 0.2377 0.1867 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.71869042 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400079.67117416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.23703781 PAW double counting = 62402.24551724 -60780.03797811 entropy T*S EENTRO = -0.01358132 eigenvalues EBANDS = -2637.48860122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.45576234 eV energy without entropy = -400.44218102 energy(sigma->0) = -400.45123523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12140 total energy-change (2. order) :-0.2977960E+01 (-0.1042889E+00) number of electron 674.0000008 magnetization 28.7024374 augmentation part 200.3055504 magnetization 18.5558859 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.873297 electrons x Angstroem Tr[quadrupol] -14399.115014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022312 eV added-field ion interaction 51.885551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68195E+00 rms(broyden)= 0.68194E+00 rms(prec ) = 0.81868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8520 4.1313 2.4463 1.3823 1.3823 0.6704 0.6704 0.6713 0.6713 0.3950 0.3950 0.3956 0.1259 0.2892 0.2477 0.2290 0.1870 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.51545592 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400113.77320209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.08743288 PAW double counting = 62313.82160189 -60690.97856692 entropy T*S EENTRO = -0.01898401 eigenvalues EBANDS = -2593.64178655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.43372188 eV energy without entropy = -403.41473787 energy(sigma->0) = -403.42739388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13154 total energy-change (2. order) :-0.4733210E+01 (-0.2291270E+00) number of electron 674.0000008 magnetization 25.9370408 augmentation part 200.0431846 magnetization 18.3965248 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.528650 electrons x Angstroem Tr[quadrupol] -14402.276859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008176 eV added-field ion interaction 28.254300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63450E+00 rms(broyden)= 0.63449E+00 rms(prec ) = 0.76224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8531 4.6436 2.4886 1.4156 1.4156 0.6752 0.6752 0.6543 0.6543 0.3935 0.3935 0.4386 0.1259 0.2722 0.2722 0.2257 0.2257 0.1865 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.89834011 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400181.66902226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.53709214 PAW double counting = 62150.12639719 -60526.24683703 entropy T*S EENTRO = -0.02431686 eigenvalues EBANDS = -2504.34291168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.16693139 eV energy without entropy = -408.14261453 energy(sigma->0) = -408.15882577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11544 total energy-change (2. order) :-0.1717897E+01 (-0.4295891E-01) number of electron 674.0000008 magnetization 25.0302042 augmentation part 199.9542498 magnetization 18.7499719 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.423961 electrons x Angstroem Tr[quadrupol] -14404.589635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005258 eV added-field ion interaction 36.573465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55342E+00 rms(broyden)= 0.55342E+00 rms(prec ) = 0.63795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8100 4.6308 2.4846 1.4136 1.4136 0.6750 0.6750 0.6562 0.6562 0.4410 0.3937 0.3937 0.1259 0.2741 0.2741 0.2289 0.2289 0.1866 0.1979 0.0394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.22042341 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400213.28381687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.08698433 PAW double counting = 62085.48898646 -60461.34642211 entropy T*S EENTRO = -0.02459918 eigenvalues EBANDS = -2481.58071139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88482836 eV energy without entropy = -409.86022918 energy(sigma->0) = -409.87662863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10532 total energy-change (2. order) :-0.6983841E+00 (-0.6231465E-02) number of electron 674.0000008 magnetization 25.1509707 augmentation part 199.9407223 magnetization 19.3154508 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.407580 electrons x Angstroem Tr[quadrupol] -14405.540440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004860 eV added-field ion interaction 42.456804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52306E+00 rms(broyden)= 0.52306E+00 rms(prec ) = 0.58760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8114 4.6268 2.4604 1.4004 1.4004 0.6096 0.6759 0.6759 0.6518 0.6518 0.5059 0.3941 0.3941 0.1259 0.3008 0.3008 0.2365 0.2365 0.2074 0.1871 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.10416043 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400222.91056077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.44432926 PAW double counting = 62067.35544205 -60443.20066104 entropy T*S EENTRO = -0.02608653 eigenvalues EBANDS = -2477.90416282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58321241 eV energy without entropy = -410.55712588 energy(sigma->0) = -410.57451690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10956 total energy-change (2. order) :-0.6976297E-01 (-0.9733938E-03) number of electron 674.0000008 magnetization 25.9260877 augmentation part 199.9404401 magnetization 20.0314396 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.434901 electrons x Angstroem Tr[quadrupol] -14405.660689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005533 eV added-field ion interaction 49.195489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51181E+00 rms(broyden)= 0.51181E+00 rms(prec ) = 0.56837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8122 4.6199 2.4275 1.2333 1.3785 1.3785 0.6755 0.6755 0.6737 0.6737 0.5132 0.3963 0.3963 0.3142 0.3142 0.1259 0.2383 0.2383 0.2120 0.1863 0.1923 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.84217223 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400221.79307624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.35623913 PAW double counting = 62069.58366691 -60445.43055932 entropy T*S EENTRO = -0.02677438 eigenvalues EBANDS = -2485.73897071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65297538 eV energy without entropy = -410.62620100 energy(sigma->0) = -410.64405059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10513 total energy-change (2. order) : 0.2758527E+00 (-0.1565924E-02) number of electron 674.0000008 magnetization 28.8693006 augmentation part 199.9652156 magnetization 22.5367746 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.480995 electrons x Angstroem Tr[quadrupol] -14405.233680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006768 eV added-field ion interaction 55.844675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52411E+00 rms(broyden)= 0.52411E+00 rms(prec ) = 0.59671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9160 4.8288 3.2434 2.3597 1.3675 1.3675 0.6777 0.6777 0.7601 0.7601 0.6102 0.6102 0.3961 0.3961 0.3947 0.1259 0.2908 0.2555 0.2327 0.2327 0.1944 0.1872 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.49012335 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400210.53849362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.58810501 PAW double counting = 62081.29931067 -60457.17265942 entropy T*S EENTRO = -0.02601605 eigenvalues EBANDS = -2503.57181961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.37712267 eV energy without entropy = -410.35110662 energy(sigma->0) = -410.36845065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14670 total energy-change (2. order) : 0.3104258E+00 (-0.1297028E-01) number of electron 674.0000008 magnetization 32.3095076 augmentation part 200.0534705 magnetization 24.4455062 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.595038 electrons x Angstroem Tr[quadrupol] -14403.182202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010359 eV added-field ion interaction 70.860755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71232E+00 rms(broyden)= 0.71231E+00 rms(prec ) = 0.88208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 4.8323 4.8693 2.3736 1.3755 1.3755 0.8279 0.8279 0.6732 0.6732 0.5875 0.5875 0.3963 0.3963 0.4287 0.1259 0.2977 0.2977 0.2405 0.2405 0.2316 0.1915 0.1882 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.50261268 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400166.13984187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.15756980 PAW double counting = 62103.62274508 -60479.70749740 entropy T*S EENTRO = -0.02300535 eigenvalues EBANDS = -2563.03360675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06669683 eV energy without entropy = -410.04369147 energy(sigma->0) = -410.05902838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14387 total energy-change (2. order) : 0.1008062E+01 (-0.1071138E-01) number of electron 674.0000008 magnetization 31.8371591 augmentation part 200.0895346 magnetization 22.4224750 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.649328 electrons x Angstroem Tr[quadrupol] -14400.145541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012335 eV added-field ion interaction 54.077611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81495E+00 rms(broyden)= 0.81494E+00 rms(prec ) = 0.10361E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9304 4.9281 4.8570 2.3767 1.3757 1.3757 0.8269 0.8269 0.6730 0.6730 0.5869 0.5869 0.3963 0.3963 0.4299 0.1259 0.2978 0.2978 0.2408 0.2408 0.2311 0.1913 0.1884 0.1836 0.0232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.71749230 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400132.08059285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.50344229 PAW double counting = 62130.01647108 -60506.12501387 entropy T*S EENTRO = -0.01483024 eigenvalues EBANDS = -2580.62993070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.05863499 eV energy without entropy = -409.04380475 energy(sigma->0) = -409.05369158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) : 0.9644954E-01 (-0.4486428E-03) number of electron 674.0000008 magnetization 26.0545708 augmentation part 200.0871366 magnetization 16.8214720 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.589453 electrons x Angstroem Tr[quadrupol] -14399.819683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010165 eV added-field ion interaction 38.538852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84763E+00 rms(broyden)= 0.84763E+00 rms(prec ) = 0.10878E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 5.5325 2.3560 1.9034 1.9034 1.3963 1.3963 0.8685 0.8685 0.6716 0.6716 0.6324 0.5050 0.5050 0.3959 0.3959 0.1259 0.3178 0.3178 0.2453 0.2453 0.2289 0.2123 0.1937 0.1872 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.18090349 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400135.51067744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.63666954 PAW double counting = 62126.44643614 -60502.55914148 entropy T*S EENTRO = -0.01868697 eigenvalues EBANDS = -2561.69201574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.96218545 eV energy without entropy = -408.94349849 energy(sigma->0) = -408.95595647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16261 total energy-change (2. order) :-0.8478714E+00 (-0.2916756E-01) number of electron 674.0000008 magnetization 18.0821646 augmentation part 200.0161490 magnetization 11.4940167 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.436046 electrons x Angstroem Tr[quadrupol] -14404.106618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005563 eV added-field ion interaction 40.218014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65772E+00 rms(broyden)= 0.65770E+00 rms(prec ) = 0.77506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0070 6.7090 2.9862 2.9862 2.3454 1.4085 1.4085 0.9662 0.9662 0.6700 0.6700 0.5776 0.5776 0.5124 0.3962 0.3962 0.3889 0.1259 0.3332 0.2945 0.2478 0.2331 0.2331 0.1939 0.1860 0.1851 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.86466779 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400196.65999657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36716862 PAW double counting = 62076.60649682 -60452.76189311 entropy T*S EENTRO = -0.02333745 eigenvalues EBANDS = -2501.75748994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81005684 eV energy without entropy = -409.78671939 energy(sigma->0) = -409.80227769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16872 total energy-change (2. order) :-0.1708138E+01 (-0.4076011E-01) number of electron 674.0000008 magnetization 7.5911348 augmentation part 199.9433798 magnetization 4.6559210 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.078510 electrons x Angstroem Tr[quadrupol] -14408.413103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction 3.961810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58582E+00 rms(broyden)= 0.58579E+00 rms(prec ) = 0.60012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0537 7.9436 3.3755 3.3755 2.3200 1.4101 1.4101 0.9859 0.9859 0.6702 0.6702 0.5886 0.5886 0.4528 0.3969 0.3969 0.3635 0.3635 0.1259 0.2811 0.2811 0.2374 0.2374 0.2238 0.2017 0.1957 0.1871 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.61384672 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400273.22529398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54086440 PAW double counting = 61997.05558281 -60373.18954510 entropy T*S EENTRO = 0.00084415 eigenvalues EBANDS = -2388.86882054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.51819453 eV energy without entropy = -411.51903868 energy(sigma->0) = -411.51847591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17209 total energy-change (2. order) :-0.1308327E+01 (-0.4746986E-01) number of electron 674.0000008 magnetization 4.4507218 augmentation part 199.9630133 magnetization 3.3161441 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.251662 electrons x Angstroem Tr[quadrupol] -14413.941041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001853 eV added-field ion interaction -9.696019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47534E+00 rms(broyden)= 0.47532E+00 rms(prec ) = 0.51321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 10.3796 2.9038 2.9038 2.1977 1.4803 1.4803 0.8690 0.8690 0.6676 0.6676 0.6582 0.5743 0.5743 0.4349 0.4349 0.3944 0.3944 0.3704 0.1259 0.3000 0.2901 0.2462 0.2336 0.2336 0.1822 0.1933 0.1887 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.95434433 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400353.17862683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.39104808 PAW double counting = 61899.91079625 -60276.14059238 entropy T*S EENTRO = 0.00431144 eigenvalues EBANDS = -2295.32212927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.82652138 eV energy without entropy = -412.83083282 energy(sigma->0) = -412.82795853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16123 total energy-change (2. order) :-0.1686481E+01 (-0.2817470E-01) number of electron 674.0000008 magnetization 6.8810981 augmentation part 199.9319171 magnetization 6.4220851 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.455359 electrons x Angstroem Tr[quadrupol] -14415.924096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006066 eV added-field ion interaction -31.130301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43069E+00 rms(broyden)= 0.43068E+00 rms(prec ) = 0.47687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0965 11.1044 2.7825 2.7825 2.1589 1.5562 1.5562 0.8804 0.8804 0.6834 0.6834 0.6701 0.6701 0.6528 0.5515 0.5515 0.3957 0.3957 0.3947 0.1259 0.3193 0.3006 0.2461 0.2424 0.2306 0.2306 0.1817 0.1875 0.1919 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.51584906 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400391.00117592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05270135 PAW double counting = 61902.77102444 -60279.33823244 entropy T*S EENTRO = 0.00492431 eigenvalues EBANDS = -2236.07242006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51300226 eV energy without entropy = -414.51792657 energy(sigma->0) = -414.51464370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15380 total energy-change (2. order) :-0.6570812E+00 (-0.1131161E-01) number of electron 674.0000008 magnetization 6.2504778 augmentation part 199.9005598 magnetization 5.3580686 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.418363 electrons x Angstroem Tr[quadrupol] -14415.182544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005121 eV added-field ion interaction -34.842294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40968E+00 rms(broyden)= 0.40968E+00 rms(prec ) = 0.46924E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 13.2993 2.9251 2.9251 2.0363 1.6794 1.6794 1.0082 1.0082 0.7984 0.7984 0.6726 0.6726 0.5431 0.5431 0.4833 0.4833 0.3961 0.3961 0.3683 0.1259 0.2935 0.2935 0.2460 0.2326 0.2326 0.1913 0.1896 0.1877 0.1829 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.80480216 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400383.87532594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.49887466 PAW double counting = 61939.11895404 -60315.83479336 entropy T*S EENTRO = 0.00663694 eigenvalues EBANDS = -2239.44355898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.17008348 eV energy without entropy = -415.17672042 energy(sigma->0) = -415.17229579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15610 total energy-change (2. order) :-0.6492399E+00 (-0.1473211E-01) number of electron 674.0000008 magnetization 4.1515166 augmentation part 199.9168120 magnetization 3.3696074 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.530499 electrons x Angstroem Tr[quadrupol] -14416.042245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008233 eV added-field ion interaction -47.346884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35825E+00 rms(broyden)= 0.35824E+00 rms(prec ) = 0.42606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 15.6834 2.8425 2.8425 1.9139 1.9139 1.7109 1.1102 1.1102 0.8273 0.8273 0.6711 0.6711 0.5591 0.5591 0.5019 0.5019 0.3955 0.3955 0.4211 0.1259 0.3364 0.3025 0.2773 0.2462 0.2327 0.2327 0.1927 0.1879 0.1904 0.1821 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.29709960 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400393.24315003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83578560 PAW double counting = 61959.94249759 -60337.15194193 entropy T*S EENTRO = 0.00900162 eigenvalues EBANDS = -2217.06294285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81932340 eV energy without entropy = -415.82832503 energy(sigma->0) = -415.82232395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14356 total energy-change (2. order) :-0.3509015E+00 (-0.6046290E-02) number of electron 674.0000008 magnetization 2.3234812 augmentation part 199.9666469 magnetization 1.8542295 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.633119 electrons x Angstroem Tr[quadrupol] -14416.754805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011727 eV added-field ion interaction -58.394729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27279E+00 rms(broyden)= 0.27279E+00 rms(prec ) = 0.32015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 18.4060 2.6456 2.6456 2.1634 2.1634 1.5495 1.2684 1.2684 0.8193 0.8193 0.6714 0.6714 0.6383 0.6383 0.5442 0.4758 0.4758 0.3947 0.3947 0.3694 0.1259 0.2966 0.2966 0.2505 0.2451 0.2320 0.2320 0.1876 0.1919 0.1919 0.1820 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.24576078 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400396.45081466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32491334 PAW double counting = 61970.44152925 -60348.14743887 entropy T*S EENTRO = 0.00360897 eigenvalues EBANDS = -2202.14211067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17022487 eV energy without entropy = -416.17383384 energy(sigma->0) = -416.17142786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13237 total energy-change (2. order) :-0.3112741E+00 (-0.3389196E-02) number of electron 674.0000008 magnetization 1.8715145 augmentation part 200.0157008 magnetization 1.7477831 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.695128 electrons x Angstroem Tr[quadrupol] -14417.375206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014136 eV added-field ion interaction -62.039950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21362E+00 rms(broyden)= 0.21361E+00 rms(prec ) = 0.25611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 19.9106 2.6009 2.6009 2.2367 2.2367 1.6492 1.3485 1.3485 0.8121 0.8121 0.6717 0.6717 0.6677 0.6677 0.5467 0.5068 0.5068 0.3955 0.3955 0.4081 0.1259 0.3321 0.3032 0.2983 0.2478 0.2340 0.2340 0.2295 0.1877 0.1922 0.1922 0.1820 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.59813042 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400389.97082510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84297569 PAW double counting = 61985.58007119 -60363.71610279 entropy T*S EENTRO = 0.00347853 eigenvalues EBANDS = -2204.37355393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48149901 eV energy without entropy = -416.48497753 energy(sigma->0) = -416.48265852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11888 total energy-change (2. order) :-0.1956521E+00 (-0.1408960E-02) number of electron 674.0000008 magnetization 1.8688446 augmentation part 200.0452304 magnetization 1.8239246 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.692001 electrons x Angstroem Tr[quadrupol] -14417.445803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014009 eV added-field ion interaction -59.696242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23565E+00 rms(broyden)= 0.23565E+00 rms(prec ) = 0.29663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3275 20.4861 2.6069 2.6069 2.2686 2.2686 1.7232 1.3900 1.3900 0.8007 0.8007 0.6726 0.6726 0.6855 0.6855 0.5755 0.5755 0.4775 0.4775 0.3959 0.3959 0.3534 0.1259 0.3167 0.2990 0.2589 0.2440 0.2329 0.2329 0.1818 0.1875 0.1919 0.1919 0.1929 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.94196547 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400378.31881529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57273900 PAW double counting = 61992.17112736 -60370.42607853 entropy T*S EENTRO = 0.00407062 eigenvalues EBANDS = -2218.17648672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67715109 eV energy without entropy = -416.68122171 energy(sigma->0) = -416.67850796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) : 0.3657058E-01 (-0.7637341E-03) number of electron 674.0000008 magnetization 2.0342116 augmentation part 200.0670696 magnetization 1.9820492 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.660505 electrons x Angstroem Tr[quadrupol] -14417.084395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012763 eV added-field ion interaction -56.979164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22952E+00 rms(broyden)= 0.22952E+00 rms(prec ) = 0.29881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 20.8330 2.6175 2.6175 2.4145 2.4145 1.6338 1.4262 1.4262 0.9254 0.9254 0.7254 0.7254 0.6745 0.6745 0.6001 0.6001 0.4821 0.4821 0.3954 0.3954 0.3990 0.3546 0.1259 0.2916 0.2916 0.2466 0.2345 0.2345 0.2290 0.1922 0.1922 0.1876 0.1820 0.1721 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.66028941 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400363.77218834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54102310 PAW double counting = 61996.81226666 -60375.11778304 entropy T*S EENTRO = 0.00207444 eigenvalues EBANDS = -2235.32058972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64058051 eV energy without entropy = -416.64265495 energy(sigma->0) = -416.64127199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11736 total energy-change (2. order) : 0.6138283E-02 (-0.1241672E-02) number of electron 674.0000008 magnetization 2.3573651 augmentation part 200.1031153 magnetization 2.2467661 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.593131 electrons x Angstroem Tr[quadrupol] -14416.127914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010292 eV added-field ion interaction -49.397406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18594E+00 rms(broyden)= 0.18594E+00 rms(prec ) = 0.23996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 20.9333 2.6225 2.6225 2.5373 2.5373 1.6199 1.4018 1.4018 1.1133 1.1133 0.7542 0.7542 0.6720 0.6720 0.6016 0.6016 0.4877 0.4877 0.4792 0.3950 0.3950 0.3651 0.1259 0.3076 0.2957 0.2957 0.2469 0.2335 0.2335 0.2288 0.1877 0.1922 0.1922 0.1820 0.1702 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.24451852 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400332.24474678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39320160 PAW double counting = 62008.60265515 -60387.02630953 entropy T*S EENTRO = 0.00286422 eigenvalues EBANDS = -2274.16095239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63444222 eV energy without entropy = -416.63730644 energy(sigma->0) = -416.63539696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11730 total energy-change (2. order) :-0.1045132E+00 (-0.1101923E-02) number of electron 674.0000008 magnetization 2.6334074 augmentation part 200.1312541 magnetization 2.4201593 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.513222 electrons x Angstroem Tr[quadrupol] -14414.940657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007706 eV added-field ion interaction -41.211132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14464E+00 rms(broyden)= 0.14464E+00 rms(prec ) = 0.17650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3057 20.9223 2.6158 2.6158 2.5728 2.5728 1.9033 1.3211 1.3211 1.2045 1.2045 0.7653 0.7653 0.6714 0.6714 0.5967 0.5967 0.4973 0.4973 0.4881 0.3951 0.3951 0.3632 0.1259 0.3176 0.3176 0.2947 0.2705 0.2459 0.2336 0.2336 0.2272 0.1876 0.1922 0.1922 0.1819 0.1701 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.43337921 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400298.62659274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15337889 PAW double counting = 62017.93390009 -60396.40894412 entropy T*S EENTRO = 0.00224316 eigenvalues EBANDS = -2315.78064689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73895541 eV energy without entropy = -416.74119856 energy(sigma->0) = -416.73970313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11564 total energy-change (2. order) :-0.1479258E+00 (-0.9615283E-03) number of electron 674.0000008 magnetization 2.6923487 augmentation part 200.1547529 magnetization 2.3842494 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.419680 electrons x Angstroem Tr[quadrupol] -14413.925911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005153 eV added-field ion interaction -24.934594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11212E+00 rms(broyden)= 0.11211E+00 rms(prec ) = 0.12472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3034 21.0145 2.5945 2.5945 2.6716 2.6716 2.1176 1.3157 1.3157 1.2339 1.2339 0.7710 0.7710 0.6712 0.6712 0.6104 0.6104 0.5692 0.5692 0.4891 0.4891 0.3953 0.3953 0.3976 0.3513 0.1259 0.2939 0.2939 0.2637 0.2463 0.2331 0.2331 0.2277 0.1877 0.1922 0.1922 0.1819 0.1701 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.71246941 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400262.55602812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88126745 PAW double counting = 62022.97182662 -60401.44299292 entropy T*S EENTRO = 0.00276914 eigenvalues EBANDS = -2368.01051980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88688123 eV energy without entropy = -416.88965037 energy(sigma->0) = -416.88780428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.1618613E+00 (-0.4403795E-03) number of electron 674.0000008 magnetization 2.5334655 augmentation part 200.1720162 magnetization 2.1815338 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.345192 electrons x Angstroem Tr[quadrupol] -14413.003138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003486 eV added-field ion interaction -17.419236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97651E-01 rms(broyden)= 0.97650E-01 rms(prec ) = 0.10340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 21.3326 2.9705 2.9705 2.5784 2.5784 2.0065 1.4203 1.4203 1.2211 1.2211 0.8381 0.8381 0.7459 0.7459 0.6728 0.6728 0.5863 0.5863 0.5034 0.5034 0.3953 0.3953 0.4375 0.3596 0.1259 0.3163 0.2953 0.2953 0.2528 0.2453 0.2332 0.2332 0.2270 0.1877 0.1922 0.1922 0.1819 0.1701 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.22949490 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400238.27901468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64030011 PAW double counting = 62025.07049178 -60403.54108082 entropy T*S EENTRO = 0.00287360 eigenvalues EBANDS = -2399.72613446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04874257 eV energy without entropy = -417.05161618 energy(sigma->0) = -417.04970044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11514 total energy-change (2. order) :-0.1310414E+00 (-0.6819669E-03) number of electron 674.0000008 magnetization 1.9993123 augmentation part 200.1954511 magnetization 1.6403472 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.256846 electrons x Angstroem Tr[quadrupol] -14411.579965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001930 eV added-field ion interaction -12.961067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82288E-01 rms(broyden)= 0.82286E-01 rms(prec ) = 0.84244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 21.6711 3.1557 3.1557 2.5794 2.5794 1.7882 1.7882 1.6430 1.2189 1.2189 0.9752 0.9752 0.7577 0.7577 0.6723 0.6723 0.5980 0.5980 0.5393 0.5068 0.5068 0.3952 0.3952 0.3636 0.3454 0.1259 0.2993 0.2993 0.2816 0.2482 0.2421 0.2330 0.2330 0.2274 0.1922 0.1922 0.1877 0.1819 0.1701 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.68922007 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400206.30037974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40389836 PAW double counting = 62031.04538886 -60409.56740541 entropy T*S EENTRO = 0.00273087 eigenvalues EBANDS = -2436.00756400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17978398 eV energy without entropy = -417.18251485 energy(sigma->0) = -417.18069427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11030 total energy-change (2. order) :-0.7292957E-01 (-0.4559166E-03) number of electron 674.0000008 magnetization 1.1882276 augmentation part 200.2065483 magnetization 0.9082722 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.191763 electrons x Angstroem Tr[quadrupol] -14410.556021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001076 eV added-field ion interaction -9.676851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59619E-01 rms(broyden)= 0.59618E-01 rms(prec ) = 0.61306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 21.9031 3.3000 3.3000 2.5873 2.5873 2.1906 2.1906 1.5106 1.3020 1.3020 1.0229 1.0229 0.7601 0.7601 0.6724 0.6724 0.6003 0.6003 0.6036 0.5059 0.5059 0.3952 0.3952 0.4222 0.3796 0.3430 0.1259 0.2961 0.2961 0.2760 0.2474 0.2396 0.2331 0.2331 0.2266 0.1877 0.1922 0.1922 0.1819 0.1701 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.97428938 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400183.40011469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26291676 PAW double counting = 62036.98298057 -60415.55388985 entropy T*S EENTRO = 0.00188591 eigenvalues EBANDS = -2462.07510863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25271356 eV energy without entropy = -417.25459946 energy(sigma->0) = -417.25334219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11625 total energy-change (2. order) :-0.5601634E-01 (-0.6534346E-03) number of electron 674.0000008 magnetization 0.6838936 augmentation part 200.2150844 magnetization 0.5429924 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.118894 electrons x Angstroem Tr[quadrupol] -14409.500800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -3.871274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42875E-01 rms(broyden)= 0.42872E-01 rms(prec ) = 0.49636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 22.1707 4.1044 2.5899 2.5899 2.7140 2.7140 2.3013 1.4669 1.3609 1.3609 1.1146 1.1146 0.7613 0.7613 0.6723 0.6723 0.7722 0.6043 0.6043 0.5826 0.5061 0.5061 0.3952 0.3952 0.3717 0.3675 0.1259 0.3243 0.2948 0.2948 0.2677 0.2471 0.2382 0.2332 0.2332 0.2269 0.1922 0.1922 0.1877 0.1819 0.1701 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.78052956 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400156.85935029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14363608 PAW double counting = 62043.59293947 -60422.20981425 entropy T*S EENTRO = 0.00151588 eigenvalues EBANDS = -2494.31251334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30872990 eV energy without entropy = -417.31024578 energy(sigma->0) = -417.30923519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) :-0.1057135E+00 (-0.6262022E-03) number of electron 674.0000008 magnetization 0.5041907 augmentation part 200.2243388 magnetization 0.4460714 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.086274 electrons x Angstroem Tr[quadrupol] -14408.661826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction -2.551727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42184E-01 rms(broyden)= 0.42183E-01 rms(prec ) = 0.51452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 22.3208 5.3739 2.5901 2.5901 2.6316 2.6316 2.1206 1.3679 1.3679 1.3504 1.3504 1.0593 1.0593 0.7610 0.7610 0.6723 0.6723 0.6004 0.6004 0.5944 0.5055 0.5055 0.3952 0.3952 0.4293 0.3757 0.1259 0.3436 0.3108 0.2936 0.2936 0.2610 0.2472 0.2370 0.2332 0.2332 0.2268 0.1877 0.1922 0.1922 0.1819 0.1701 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.10027164 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400138.29546713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00494923 PAW double counting = 62044.87887418 -60423.51074782 entropy T*S EENTRO = 0.00123069 eigenvalues EBANDS = -2514.14788121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41444342 eV energy without entropy = -417.41567411 energy(sigma->0) = -417.41485365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11627 total energy-change (2. order) :-0.6885015E-01 (-0.5936246E-03) number of electron 674.0000008 magnetization 0.4081646 augmentation part 200.2306204 magnetization 0.3706374 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.058065 electrons x Angstroem Tr[quadrupol] -14407.873916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -1.717393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27178E-01 rms(broyden)= 0.27177E-01 rms(prec ) = 0.29869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 22.4488 6.6032 2.5913 2.5913 2.5144 2.5144 2.3688 1.5797 1.5797 1.3166 1.3166 1.0693 1.0693 0.7609 0.7609 0.6723 0.6723 0.6143 0.6143 0.6108 0.6108 0.5051 0.5051 0.3952 0.3952 0.3793 0.3653 0.1259 0.3342 0.2962 0.2962 0.2772 0.2529 0.2466 0.2335 0.2335 0.2354 0.2267 0.1922 0.1922 0.1877 0.1819 0.1701 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93472528 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400122.30102540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91439839 PAW double counting = 62048.73399081 -60427.38637440 entropy T*S EENTRO = 0.00133952 eigenvalues EBANDS = -2530.93467478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48329357 eV energy without entropy = -417.48463309 energy(sigma->0) = -417.48374007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11604 total energy-change (2. order) :-0.6869255E-01 (-0.5031461E-03) number of electron 674.0000008 magnetization 0.1066006 augmentation part 200.2283738 magnetization 0.0751533 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.028197 electrons x Angstroem Tr[quadrupol] -14407.067269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -2.011791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25324E-01 rms(broyden)= 0.25323E-01 rms(prec ) = 0.27849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 22.7444 6.2161 2.5544 2.5544 2.8081 2.1282 1.7563 1.7563 1.1695 1.1695 0.7392 0.7392 0.7192 0.7192 0.6319 0.6319 0.5880 0.5880 0.5529 0.5529 0.4646 0.0936 0.3712 0.3712 0.3375 0.3217 0.2893 0.2893 0.2733 0.1645 0.1698 0.1816 0.1875 0.1995 0.1945 0.2264 0.2314 0.2355 0.2430 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.64040262 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400110.81120696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84584964 PAW double counting = 62055.14806559 -60433.81719389 entropy T*S EENTRO = 0.00104053 eigenvalues EBANDS = -2542.11327064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55198611 eV energy without entropy = -417.55302664 energy(sigma->0) = -417.55233296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11410 total energy-change (2. order) :-0.2905692E-01 (-0.3011202E-03) number of electron 674.0000008 magnetization 0.0613235 augmentation part 200.2155305 magnetization 0.0897155 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.058400 electrons x Angstroem Tr[quadrupol] -14407.044034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction -5.386451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18512E-01 rms(broyden)= 0.18510E-01 rms(prec ) = 0.20071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 22.6381 8.1297 2.5664 2.5664 2.8400 1.8949 1.8949 1.9033 1.2377 1.2377 0.7393 0.7393 0.8541 0.7641 0.6658 0.6658 0.5776 0.5776 0.6339 0.5920 0.4918 0.0947 0.4028 0.3674 0.3400 0.3390 0.3045 0.2903 0.2903 0.1645 0.1698 0.1816 0.1875 0.1945 0.1998 0.2677 0.2265 0.2310 0.2350 0.2424 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.26566565 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400115.99671112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84680840 PAW double counting = 62049.48867273 -60428.10139210 entropy T*S EENTRO = 0.00122163 eigenvalues EBANDS = -2533.63963522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58104303 eV energy without entropy = -417.58226467 energy(sigma->0) = -417.58145025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11655 total energy-change (2. order) :-0.5515041E-01 (-0.3199822E-03) number of electron 674.0000008 magnetization -0.0775828 augmentation part 200.2116114 magnetization -0.0536103 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.044872 electrons x Angstroem Tr[quadrupol] -14406.693381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction -2.933736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13137E-01 rms(broyden)= 0.13137E-01 rms(prec ) = 0.14313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 22.8348 9.1154 2.5532 2.5532 2.8626 1.9847 1.9847 1.7602 1.3220 1.3220 1.0665 0.7377 0.7377 0.7792 0.7792 0.6525 0.6525 0.5868 0.5868 0.5674 0.4946 0.4946 0.1031 0.3865 0.3631 0.3446 0.3295 0.3052 0.2892 0.2892 0.1645 0.1699 0.1812 0.1875 0.1945 0.2002 0.2682 0.2260 0.2310 0.2352 0.2452 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.71842223 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400108.32643330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79267775 PAW double counting = 62050.20635070 -60428.80284639 entropy T*S EENTRO = 0.00118936 eigenvalues EBANDS = -2543.77988078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63619344 eV energy without entropy = -417.63738280 energy(sigma->0) = -417.63658989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11036 total energy-change (2. order) :-0.3722910E-01 (-0.1175823E-03) number of electron 674.0000008 magnetization -0.1257730 augmentation part 200.2114470 magnetization -0.0821126 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.058192 electrons x Angstroem Tr[quadrupol] -14406.646263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -2.936499 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15854E-01 rms(broyden)= 0.15853E-01 rms(prec ) = 0.20616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 22.9177 9.7620 2.5519 2.5519 2.8923 2.1152 2.1152 1.5942 1.5942 1.2537 1.2537 0.7381 0.7381 0.8510 0.7746 0.5968 0.5968 0.6436 0.6436 0.5456 0.5372 0.5372 0.1053 0.3938 0.3732 0.3732 0.3338 0.3251 0.3012 0.2890 0.2890 0.1645 0.1699 0.1809 0.1875 0.1945 0.2005 0.2674 0.2259 0.2309 0.2352 0.2453 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.71561835 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400106.83319834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75721435 PAW double counting = 62047.63625048 -60426.22399573 entropy T*S EENTRO = 0.00119023 eigenvalues EBANDS = -2545.28082889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67342254 eV energy without entropy = -417.67461277 energy(sigma->0) = -417.67381928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10935 total energy-change (2. order) :-0.4453608E-01 (-0.6768709E-04) number of electron 674.0000008 magnetization -0.0778953 augmentation part 200.2125367 magnetization -0.0314495 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.067789 electrons x Angstroem Tr[quadrupol] -14406.507603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -5.241132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14844E-01 rms(broyden)= 0.14844E-01 rms(prec ) = 0.19383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 22.7415 10.7604 2.5569 2.5569 2.9188 2.2731 2.2731 1.7730 1.7730 1.2418 1.2418 0.7345 0.7345 0.9056 0.9056 0.5917 0.5917 0.6259 0.6259 0.6693 0.6187 0.5319 0.5319 0.1014 0.3916 0.3682 0.3517 0.1645 0.1697 0.1818 0.1875 0.1966 0.1966 0.3245 0.3219 0.2921 0.2889 0.2889 0.2669 0.2260 0.2313 0.2349 0.2451 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.41095032 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400107.08977489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71442401 PAW double counting = 62045.15582313 -60423.74033705 entropy T*S EENTRO = 0.00126224 eigenvalues EBANDS = -2542.72463338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71795862 eV energy without entropy = -417.71922086 energy(sigma->0) = -417.71837936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11386 total energy-change (2. order) :-0.5170984E-01 (-0.6235931E-04) number of electron 674.0000008 magnetization -0.1357447 augmentation part 200.2123250 magnetization -0.1064260 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.084483 electrons x Angstroem Tr[quadrupol] -14406.588609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -5.271462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16051E-01 rms(broyden)= 0.16050E-01 rms(prec ) = 0.22880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 19.8061 7.0043 2.6050 2.6050 2.2659 2.1802 2.1802 1.5365 1.5365 1.1470 1.1470 0.6796 0.6796 0.8125 0.8125 0.7476 0.6216 0.6216 0.5033 0.4998 0.0887 0.3997 0.3780 0.3780 0.3504 0.1646 0.1696 0.1817 0.1926 0.2017 0.3131 0.3042 0.2159 0.2861 0.2861 0.2719 0.2283 0.2342 0.2491 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.38054609 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400108.24944372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66608699 PAW double counting = 62043.97623047 -60422.56118292 entropy T*S EENTRO = 0.00125327 eigenvalues EBANDS = -2541.53748563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76966846 eV energy without entropy = -417.77092172 energy(sigma->0) = -417.77008621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10600 total energy-change (2. order) : 0.1415256E-01 (-0.2542701E-04) number of electron 674.0000008 magnetization -0.0515274 augmentation part 200.2126764 magnetization -0.0094908 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.092398 electrons x Angstroem Tr[quadrupol] -14406.837610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000250 eV added-field ion interaction -4.938301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97919E-02 rms(broyden)= 0.97913E-02 rms(prec ) = 0.10747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 19.7891 8.9787 2.6289 2.6289 2.5563 2.5563 1.9712 1.6284 1.6284 1.1593 1.1593 0.6818 0.6818 0.8222 0.8222 0.7691 0.6108 0.6108 0.5149 0.5022 0.0708 0.4448 0.4021 0.3714 0.3714 0.3502 0.1645 0.1697 0.1826 0.1941 0.1941 0.3067 0.3023 0.2854 0.2854 0.2689 0.2156 0.2458 0.2406 0.2336 0.2273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.71366586 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400111.94436191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68124539 PAW double counting = 62043.55925485 -60422.15010046 entropy T*S EENTRO = 0.00126108 eigenvalues EBANDS = -2538.17080769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75551589 eV energy without entropy = -417.75677697 energy(sigma->0) = -417.75593625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11413 total energy-change (2. order) :-0.3642156E-01 (-0.4121663E-04) number of electron 674.0000008 magnetization -0.0199504 augmentation part 200.2112075 magnetization -0.0008747 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.102695 electrons x Angstroem Tr[quadrupol] -14406.803162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000309 eV added-field ion interaction -5.488623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79859E-02 rms(broyden)= 0.79856E-02 rms(prec ) = 0.11223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 19.7569 9.5422 2.6380 2.6380 2.6286 2.6286 2.0894 1.6663 1.6663 1.1903 1.1903 0.8357 0.8357 0.6775 0.6775 0.7714 0.6149 0.6149 0.5340 0.5340 0.5043 0.0706 0.4017 0.3784 0.3577 0.3577 0.3273 0.1645 0.1697 0.1824 0.2054 0.1945 0.1968 0.3078 0.2950 0.2826 0.2804 0.2688 0.2271 0.2458 0.2334 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.16328463 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400112.19835074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65074258 PAW double counting = 62043.57563120 -60422.16556050 entropy T*S EENTRO = 0.00123151 eigenvalues EBANDS = -2537.37324312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79193745 eV energy without entropy = -417.79316896 energy(sigma->0) = -417.79234795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9965 total energy-change (2. order) :-0.7894112E-02 (-0.1394350E-04) number of electron 674.0000008 magnetization -0.0266342 augmentation part 200.2112769 magnetization -0.0165133 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.109744 electrons x Angstroem Tr[quadrupol] -14406.860984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000352 eV added-field ion interaction -6.192833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35371E-02 rms(broyden)= 0.35367E-02 rms(prec ) = 0.44187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 19.7653 9.7080 2.6416 2.6416 2.6256 2.6256 2.1478 1.6824 1.6824 1.1062 1.1062 1.0456 1.0456 0.6607 0.6607 0.7653 0.6330 0.6330 0.6503 0.5672 0.5115 0.0696 0.3993 0.3993 0.3796 0.3796 0.3465 0.1645 0.1697 0.1841 0.1898 0.1952 0.2110 0.3072 0.3072 0.2958 0.2842 0.2691 0.2691 0.2460 0.2271 0.2403 0.2337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.45903123 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400113.83960736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64619232 PAW double counting = 62042.94394643 -60421.53163242 entropy T*S EENTRO = 0.00127341 eigenvalues EBANDS = -2535.03336217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79983156 eV energy without entropy = -417.80110498 energy(sigma->0) = -417.80025603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8737 total energy-change (2. order) :-0.2421895E-02 (-0.6155655E-05) number of electron 674.0000008 magnetization -0.0138717 augmentation part 200.2117499 magnetization -0.0047084 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.114108 electrons x Angstroem Tr[quadrupol] -14406.900067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -7.119990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34378E-02 rms(broyden)= 0.34373E-02 rms(prec ) = 0.38462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4285 19.8565 10.4145 2.5916 2.5916 2.6453 2.6453 2.4351 1.7839 1.7839 1.2520 1.2520 1.2057 0.9026 0.6730 0.6730 0.7456 0.7456 0.6807 0.6807 0.6029 0.5165 0.0701 0.4277 0.4277 0.3891 0.3766 0.3483 0.3483 0.1645 0.1697 0.1835 0.2049 0.1947 0.1958 0.3075 0.3075 0.2946 0.2272 0.2334 0.2459 0.2402 0.2852 0.2699 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.53184569 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400115.22949752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64459930 PAW double counting = 62042.31521642 -60420.90206205 entropy T*S EENTRO = 0.00129997 eigenvalues EBANDS = -2532.71798225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80225346 eV energy without entropy = -417.80355343 energy(sigma->0) = -417.80268678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8097 total energy-change (2. order) :-0.1233720E-02 (-0.4516421E-05) number of electron 674.0000008 magnetization 0.0011147 augmentation part 200.2116588 magnetization 0.0064515 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.117700 electrons x Angstroem Tr[quadrupol] -14406.909676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction -8.046462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24147E-02 rms(broyden)= 0.24144E-02 rms(prec ) = 0.26517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 13.1606 10.7924 2.9395 2.2618 2.2618 2.3215 1.9828 1.8003 1.8003 1.1679 1.1679 0.6703 0.6703 0.8051 0.7486 0.7486 0.5704 0.5704 0.0522 0.5024 0.3591 0.3591 0.3794 0.3794 0.3767 0.3421 0.1644 0.1699 0.1810 0.1939 0.2013 0.3048 0.2969 0.2850 0.2697 0.2520 0.2267 0.2316 0.2443 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.60534962 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400116.20341009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64417189 PAW double counting = 62042.18122984 -60420.76797186 entropy T*S EENTRO = 0.00126733 eigenvalues EBANDS = -2530.81845091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80348718 eV energy without entropy = -417.80475451 energy(sigma->0) = -417.80390962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7568 total energy-change (2. order) :-0.8713492E-03 (-0.2614030E-05) number of electron 674.0000008 magnetization -0.0067086 augmentation part 200.2113779 magnetization -0.0048209 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.120294 electrons x Angstroem Tr[quadrupol] -14406.892513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000423 eV added-field ion interaction -8.941660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16277E-02 rms(broyden)= 0.16274E-02 rms(prec ) = 0.18915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 14.0566 10.5985 3.5949 2.2528 2.2528 2.2027 2.2027 1.9084 1.9084 1.1660 1.1660 0.6710 0.6710 0.7646 0.7419 0.7094 0.7094 0.5697 0.0525 0.5321 0.4505 0.4505 0.4080 0.3615 0.3719 0.3442 0.1644 0.1700 0.1806 0.1940 0.1995 0.3050 0.2981 0.2855 0.2695 0.2624 0.2267 0.2316 0.2510 0.2440 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.71013374 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400116.74276035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64413000 PAW double counting = 62042.35905094 -60420.94634906 entropy T*S EENTRO = 0.00126586 eigenvalues EBANDS = -2529.38415667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80435853 eV energy without entropy = -417.80562439 energy(sigma->0) = -417.80478048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7119 total energy-change (2. order) :-0.7246838E-03 (-0.1872755E-05) number of electron 674.0000008 magnetization -0.0131566 augmentation part 200.2115654 magnetization -0.0103958 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.123271 electrons x Angstroem Tr[quadrupol] -14406.885098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000445 eV added-field ion interaction -9.898500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16751E-02 rms(broyden)= 0.16748E-02 rms(prec ) = 0.20352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 14.1496 10.7398 3.8120 2.2517 2.2517 2.2227 2.2227 1.8875 1.8875 1.1947 1.1947 0.6713 0.6713 0.8590 0.8276 0.8276 0.7470 0.6018 0.5625 0.0524 0.4682 0.4682 0.4148 0.3720 0.3591 0.3442 0.1644 0.1699 0.1806 0.3144 0.1939 0.1972 0.3019 0.2839 0.2852 0.2617 0.2697 0.2475 0.2428 0.2262 0.2359 0.2321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.75327185 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400117.38408138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64377093 PAW double counting = 62042.22980436 -60420.81765884 entropy T*S EENTRO = 0.00127089 eigenvalues EBANDS = -2527.78578802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80508321 eV energy without entropy = -417.80635410 energy(sigma->0) = -417.80550684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6607 total energy-change (2. order) :-0.7425753E-03 (-0.1287069E-05) number of electron 674.0000008 magnetization -0.0094982 augmentation part 200.2113560 magnetization -0.0057581 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.125174 electrons x Angstroem Tr[quadrupol] -14406.883035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction -10.424789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13726E-02 rms(broyden)= 0.13724E-02 rms(prec ) = 0.17268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 14.1483 10.9805 4.0611 2.2482 2.2482 2.2108 2.2108 1.8080 1.8080 1.7281 1.1798 1.1798 0.6729 0.6729 0.8767 0.7348 0.7348 0.6156 0.6156 0.5617 0.0526 0.4295 0.4295 0.4213 0.3724 0.3590 0.3446 0.1644 0.1699 0.1808 0.1941 0.1982 0.3053 0.2982 0.2852 0.2252 0.2287 0.2339 0.2442 0.2473 0.2624 0.2696 0.2585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.22696968 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400117.79858163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64354952 PAW double counting = 62042.37437739 -60420.96283046 entropy T*S EENTRO = 0.00127189 eigenvalues EBANDS = -2526.84490917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80582579 eV energy without entropy = -417.80709768 energy(sigma->0) = -417.80624975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5398 total energy-change (2. order) :-0.3555343E-03 (-0.6497439E-06) number of electron 674.0000008 magnetization -0.0057410 augmentation part 200.2112844 magnetization -0.0029071 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.126294 electrons x Angstroem Tr[quadrupol] -14406.858920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction -11.271748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87213E-03 rms(broyden)= 0.87170E-03 rms(prec ) = 0.10298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 14.2365 11.1117 4.1854 2.2505 2.2505 2.1121 2.1121 2.0723 1.9488 1.9488 1.1395 1.1395 0.6759 0.6759 0.8664 0.7475 0.6945 0.6945 0.6211 0.5604 0.0520 0.4427 0.4427 0.4467 0.3920 0.3765 0.3573 0.3410 0.1644 0.1699 0.1810 0.1942 0.2010 0.2127 0.3047 0.2993 0.2855 0.2269 0.2340 0.2624 0.2694 0.2451 0.2469 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.38000205 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400118.12662026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64389684 PAW double counting = 62042.43186686 -60421.02001695 entropy T*S EENTRO = 0.00127467 eigenvalues EBANDS = -2525.67091152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80618132 eV energy without entropy = -417.80745599 energy(sigma->0) = -417.80660621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4965 total energy-change (2. order) :-0.1175516E-03 (-0.2884800E-06) number of electron 674.0000008 magnetization -0.0043941 augmentation part 200.2111954 magnetization -0.0023132 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.127112 electrons x Angstroem Tr[quadrupol] -14407.022432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000473 eV added-field ion interaction -8.310672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55183E-03 rms(broyden)= 0.55116E-03 rms(prec ) = 0.65824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2436 10.0109 10.0109 4.5086 2.2711 2.2711 2.0248 2.0248 1.4825 1.4825 1.2013 1.2013 0.5985 0.5985 0.7847 0.7847 0.7202 0.7202 0.6400 0.0496 0.5687 0.5221 0.4132 0.4132 0.1644 0.1699 0.3715 0.3594 0.3481 0.3166 0.1972 0.3051 0.2099 0.2147 0.2287 0.2830 0.2738 0.2377 0.2624 0.2462 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.34107184 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400118.38174731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64436305 PAW double counting = 62042.52477539 -60421.11314107 entropy T*S EENTRO = 0.00127686 eigenvalues EBANDS = -2528.37722463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80629887 eV energy without entropy = -417.80757573 energy(sigma->0) = -417.80672449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4659 total energy-change (2. order) :-0.6972595E-04 (-0.2191019E-06) number of electron 674.0000008 magnetization -0.0035989 augmentation part 200.2112148 magnetization -0.0019601 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.127504 electrons x Angstroem Tr[quadrupol] -14407.073830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000476 eV added-field ion interaction -7.575429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31607E-03 rms(broyden)= 0.31490E-03 rms(prec ) = 0.34011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2396 9.9945 9.9945 4.7250 2.3201 2.3201 2.0420 2.0420 1.4784 1.4784 1.2313 1.2313 0.8661 0.8661 0.6309 0.6309 0.7158 0.7158 0.6460 0.6002 0.0497 0.5238 0.5009 0.4217 0.3988 0.1644 0.1699 0.3602 0.3354 0.3473 0.3132 0.1962 0.3049 0.2118 0.2118 0.2850 0.2741 0.2287 0.2377 0.2621 0.2462 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.07631157 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400118.64068679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64464101 PAW double counting = 62042.55235939 -60421.14079643 entropy T*S EENTRO = 0.00127747 eigenvalues EBANDS = -2528.85380182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80636860 eV energy without entropy = -417.80764607 energy(sigma->0) = -417.80679442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3256 total energy-change (2. order) :-0.4309868E-04 (-0.6865930E-07) number of electron 674.0000008 magnetization -0.0062424 augmentation part 200.2112128 magnetization -0.0048565 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.127745 electrons x Angstroem Tr[quadrupol] -14407.079773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000477 eV added-field ion interaction -7.589749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27984E-03 rms(broyden)= 0.27855E-03 rms(prec ) = 0.31763E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 10.0361 10.0361 4.9678 2.3629 2.3629 2.0328 2.0328 1.4954 1.4954 1.2536 1.2536 1.2101 0.6302 0.6302 0.7903 0.7186 0.7186 0.7101 0.6501 0.0450 0.5713 0.5412 0.4418 0.4166 0.1644 0.1699 0.3600 0.3600 0.3580 0.1973 0.2089 0.2089 0.3138 0.3138 0.3044 0.2287 0.2354 0.2463 0.2514 0.2623 0.2743 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.06199016 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400118.76743103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64481226 PAW double counting = 62042.55953437 -60421.14802086 entropy T*S EENTRO = 0.00127703 eigenvalues EBANDS = -2528.71290062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80641170 eV energy without entropy = -417.80768873 energy(sigma->0) = -417.80683737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.9115595E-04 (-0.3830508E-07) number of electron 674.0000008 magnetization -0.0039540 augmentation part 200.2112312 magnetization -0.0021310 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.128102 electrons x Angstroem Tr[quadrupol] -14407.065385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction -7.993173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39157E-03 rms(broyden)= 0.39064E-03 rms(prec ) = 0.45012E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 10.1510 10.1510 5.1044 2.6726 2.4491 2.0736 2.0736 1.4564 1.4564 1.5968 1.1416 1.1416 0.6075 0.6075 0.8462 0.8041 0.7317 0.7317 0.7000 0.6181 0.0404 0.5720 0.5078 0.4181 0.3970 0.3597 0.3597 0.3537 0.1644 0.1700 0.1950 0.2054 0.2054 0.3151 0.3054 0.2284 0.2339 0.2464 0.2505 0.2615 0.2742 0.2845 0.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.65856374 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400118.87136724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64483329 PAW double counting = 62042.51930165 -60421.10788331 entropy T*S EENTRO = 0.00127561 eigenvalues EBANDS = -2528.20555360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80650285 eV energy without entropy = -417.80777847 energy(sigma->0) = -417.80692806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3400 total energy-change (2. order) :-0.6569169E-04 (-0.6279620E-07) number of electron 674.0000008 magnetization -0.0016187 augmentation part 200.2112118 magnetization -0.0003947 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.128391 electrons x Angstroem Tr[quadrupol] -14407.029110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000482 eV added-field ion interaction -8.777332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36975E-03 rms(broyden)= 0.36877E-03 rms(prec ) = 0.49184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2490 10.0840 10.0840 5.1569 2.9182 2.4051 2.0644 2.0644 1.4690 1.4690 1.8752 1.2167 1.2167 1.0054 0.6506 0.6506 0.7271 0.7271 0.7789 0.7405 0.6187 0.0403 0.5704 0.5139 0.4422 0.4187 0.4030 0.1644 0.1700 0.3536 0.3536 0.3406 0.1891 0.1984 0.2094 0.3157 0.3039 0.2281 0.2301 0.2815 0.2815 0.2734 0.2466 0.2488 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.87440227 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400118.94183920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64496461 PAW double counting = 62042.52539179 -60421.11383212 entropy T*S EENTRO = 0.00127442 eigenvalues EBANDS = -2527.35125731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80656854 eV energy without entropy = -417.80784296 energy(sigma->0) = -417.80699335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3025 total energy-change (2. order) :-0.2828387E-04 (-0.3480033E-07) number of electron 674.0000008 magnetization -0.0027110 augmentation part 200.2111939 magnetization -0.0021042 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.128581 electrons x Angstroem Tr[quadrupol] -14407.011939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction -9.174012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22377E-03 rms(broyden)= 0.22215E-03 rms(prec ) = 0.31370E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 10.8152 9.1073 3.6294 3.0901 2.2447 2.2447 1.7971 1.7971 1.5027 1.2605 1.0121 0.8201 0.7165 0.7165 0.7184 0.0455 0.6155 0.4925 0.4925 0.5451 0.4867 0.4393 0.4393 0.3954 0.1645 0.1697 0.3655 0.3417 0.1886 0.3243 0.3011 0.2828 0.2828 0.2764 0.2546 0.2474 0.2454 0.2266 0.2266 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.47772128 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400118.99732896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64505992 PAW double counting = 62042.52630080 -60421.11465547 entropy T*S EENTRO = 0.00127579 eigenvalues EBANDS = -2526.89929719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80659683 eV energy without entropy = -417.80787262 energy(sigma->0) = -417.80702209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3103 total energy-change (2. order) :-0.2439599E-04 (-0.3839507E-07) number of electron 674.0000008 magnetization -0.0015019 augmentation part 200.2112119 magnetization -0.0007016 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.128190 electrons x Angstroem Tr[quadrupol] -14407.249729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -4.556414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54484E-03 rms(broyden)= 0.54413E-03 rms(prec ) = 0.77560E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2322 10.7478 9.1485 3.6337 3.2484 2.2015 2.2015 1.9206 1.9206 1.7053 1.1894 1.0222 0.8502 0.8051 0.7422 0.5390 0.5390 0.6549 0.0261 0.6003 0.5208 0.5208 0.4864 0.4268 0.4268 0.3669 0.3669 0.1644 0.1696 0.3416 0.1868 0.2245 0.2285 0.2285 0.3014 0.2417 0.2472 0.2540 0.2836 0.2836 0.2764 0.2787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.09532222 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400119.08463770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64514709 PAW double counting = 62042.51309060 -60421.10146619 entropy T*S EENTRO = 0.00127885 eigenvalues EBANDS = -2531.42968309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80662122 eV energy without entropy = -417.80790007 energy(sigma->0) = -417.80704751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2353 total energy-change (2. order) :-0.5553775E-05 (-0.6256681E-08) number of electron 674.0000008 magnetization -0.0015019 augmentation part 200.2112119 magnetization -0.0007016 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.128147 electrons x Angstroem Tr[quadrupol] -14407.346445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction -2.643180 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.00855593 Ewald energy TEWEN = 350205.60369368 -Hartree energ DENC = -400119.07717413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64514428 PAW double counting = 62042.51951065 -60421.10785886 entropy T*S EENTRO = 0.00127775 eigenvalues EBANDS = -2533.35040939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80662678 eV energy without entropy = -417.80790453 energy(sigma->0) = -417.80705269 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8447 2 -73.8392 3 -73.8486 4 -73.8322 5 -73.8513 6 -73.8230 7 -73.8415 8 -73.8498 9 -73.8196 10 -73.8385 11 -73.8346 12 -73.8365 13 -73.8247 14 -73.8273 15 -73.8419 16 -73.8343 17 -74.3523 18 -74.3528 19 -74.3601 20 -74.3465 21 -74.3468 22 -74.3511 23 -74.3513 24 -74.3352 25 -74.3582 26 -74.3636 27 -74.3446 28 -74.3321 29 -74.3654 30 -74.3536 31 -74.3267 32 -74.3614 33 -74.3575 34 -74.3269 35 -74.3710 36 -74.3453 37 -74.3319 38 -74.3438 39 -74.3429 40 -74.3374 41 -74.3516 42 -74.3598 43 -74.3627 44 -74.3440 45 -74.3452 46 -74.3493 47 -74.3489 48 -74.3352 49 -73.9701 50 -73.8019 51 -74.0248 52 -73.8152 53 -73.8393 54 -73.8524 55 -73.8363 56 -73.8585 57 -73.8095 58 -73.8280 59 -73.8434 60 -73.8499 61 -73.8634 62 -73.8380 63 -73.8700 64 -73.8571 65 -40.8996 66 -40.8504 67 -40.0374 68 -40.5042 69 -77.4402 70 -76.9209 71 -76.5126 72 -76.7173 73 -94.7726 E-fermi : -0.1857 XC(G=0): -5.1557 alpha+bet : -5.3877 Fermi energy: -0.1857053505 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6987 1.00000 2 -22.0400 1.00000 3 -21.3896 1.00000 4 -21.1960 1.00000 5 -10.3274 1.00000 6 -9.7776 1.00000 7 -9.6798 1.00000 8 -9.2694 1.00000 9 -8.4278 1.00000 10 -7.9467 1.00000 11 -7.9419 1.00000 12 -7.9368 1.00000 13 -7.9356 1.00000 14 -7.9313 1.00000 15 -7.9283 1.00000 16 -7.3721 1.00000 17 -7.2934 1.00000 18 -7.2564 1.00000 19 -7.0097 1.00000 20 -7.0080 1.00000 21 -7.0053 1.00000 22 -6.8752 1.00000 23 -6.8660 1.00000 24 -6.8657 1.00000 25 -6.8631 1.00000 26 -6.8625 1.00000 27 -6.8564 1.00000 28 -6.8508 1.00000 29 -6.8495 1.00000 30 -6.8473 1.00000 31 -6.7451 1.00000 32 -6.6453 1.00000 33 -6.4865 1.00000 34 -6.4044 1.00000 35 -6.4007 1.00000 36 -6.3914 1.00000 37 -6.1206 1.00000 38 -6.1122 1.00000 39 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393 3.5101 0.00000 394 3.5215 0.00000 395 3.5289 0.00000 396 3.5670 0.00000 397 3.6104 0.00000 398 4.2701 0.00000 399 4.3500 0.00000 400 4.3970 0.00000 401 4.4898 0.00000 402 4.5013 0.00000 403 4.5977 0.00000 404 4.7589 0.00000 405 5.1231 0.00000 406 5.2487 0.00000 407 5.2941 0.00000 408 5.3361 0.00000 409 5.3619 0.00000 410 5.3896 0.00000 411 5.4461 0.00000 412 5.4670 0.00000 413 5.4758 0.00000 414 5.5806 0.00000 415 5.7073 0.00000 416 5.8171 0.00000 417 5.8720 0.00000 418 5.8996 0.00000 419 5.9093 0.00000 420 5.9921 0.00000 421 5.9952 0.00000 422 6.0376 0.00000 423 6.1290 0.00000 424 6.2925 0.00000 425 6.3216 0.00000 426 6.3897 0.00000 427 6.4143 0.00000 428 6.4267 0.00000 429 6.4839 0.00000 430 6.5585 0.00000 431 6.6404 0.00000 432 6.7595 0.00000 433 6.7952 0.00000 434 6.8285 0.00000 435 6.8972 0.00000 436 6.9417 0.00000 437 7.0646 0.00000 438 7.0948 0.00000 439 7.1482 0.00000 440 7.1671 0.00000 441 7.1923 0.00000 442 7.2142 0.00000 443 7.2379 0.00000 444 7.2896 0.00000 445 7.3194 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.63255 E6 (eV) : -19.8910 E8 (eV) : -17.7416 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65222 1353.65222 1353.65222 Ewald 385907.41099385129.07552************ -296.97354 147.50276 154.85283 Hartree396103.53557395473.20776************ -148.60157 118.11266 169.70563 E(xc) -2990.62407 -2991.14218 -3010.54695 -0.55157 0.10081 -0.16371 Local ************************800094.10971 419.60818 -261.14929 -327.95647 n-local 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0.491E+01 -.209E+01 -.625E-04 -.206E-04 -.401E-02 ----------------------------------------------------------------------------------------------- -.346E+02 0.803E+01 0.126E+02 -.483E-12 -.142E-12 0.130E-10 0.346E+02 -.803E+01 -.135E+02 -.864E-03 -.436E-03 0.939E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04840 6.38608 29.05059 0.001072 -0.000298 -0.031706 9.66381 8.78442 29.04731 0.001187 -0.002571 -0.026059 8.27932 6.38666 29.04928 -0.001163 -0.001649 -0.042591 6.89188 8.78729 29.04314 -0.000087 -0.001990 -0.038016 12.43587 3.98434 0.00749 -0.000451 -0.002130 -0.029572 11.05003 1.58595 29.05009 -0.003599 -0.002591 -0.035537 9.66483 3.98386 29.04685 -0.000441 -0.002371 -0.037256 2.73557 1.58632 0.00983 -0.001374 -0.001555 -0.029976 15.20533 8.78741 29.04302 0.001953 0.003923 -0.033970 13.81928 6.38508 0.00016 -0.000116 0.003644 -0.033205 12.43487 8.78510 29.04633 0.000559 -0.001431 -0.034566 5.50492 6.38627 29.04774 0.003715 0.000153 -0.038703 8.27872 1.58259 29.04869 0.004675 -0.001176 -0.037053 6.89159 3.98313 29.04728 0.003660 -0.000297 -0.031965 5.50487 1.58301 0.00552 0.004198 -0.002805 -0.031680 4.11821 3.98331 0.00763 0.002417 -0.001281 -0.037087 12.43584 7.18212 2.28906 -0.000994 -0.001305 0.047466 11.05281 4.78351 2.29062 0.001666 0.006428 0.037615 9.66591 7.18312 2.29209 0.001016 0.003629 0.039302 13.82587 4.78158 2.30538 0.014627 -0.004231 0.064388 11.04969 9.58303 2.29046 -0.004948 0.001098 0.046071 4.12389 2.38745 2.31283 -0.003430 0.014508 0.052967 8.28226 9.58631 2.28751 0.004718 0.001447 0.043404 12.44885 2.38903 2.30564 0.012378 0.009029 0.051937 8.27978 4.78178 2.28061 0.007483 0.010327 0.029953 6.89378 7.18595 2.27996 0.007048 0.004506 0.034508 5.50671 4.78264 2.28905 -0.016568 -0.001790 0.055268 15.20697 7.18197 2.28189 0.003270 -0.008983 0.048725 9.66819 2.38392 2.28887 0.005150 -0.005189 0.034917 13.82154 9.58628 2.28763 0.007931 0.007007 0.034041 6.88816 2.38456 2.28947 -0.007607 0.004787 0.041281 16.59667 9.59067 2.28156 -0.001120 0.004877 0.037458 5.49840 3.18648 4.56655 -0.011294 0.000207 -0.038860 4.12303 5.58238 4.56007 -0.000362 0.005176 -0.029964 2.75249 3.19034 4.60207 0.007952 0.009942 -0.014771 12.43485 5.58018 4.55618 0.001404 0.003592 -0.011221 6.89384 0.78353 4.55069 0.004131 0.008207 -0.017580 11.05379 7.98154 4.55067 0.002623 0.009569 -0.017423 4.12022 0.77760 4.55966 0.000583 0.008753 -0.012455 13.82632 7.98776 4.53989 0.002765 0.003770 -0.011246 9.66777 5.57588 4.54895 0.004600 0.009820 -0.028785 8.28378 3.17410 4.53323 -0.006466 0.015679 -0.003215 6.90014 5.59017 4.52838 -0.003982 -0.004217 -0.004123 11.06054 3.17664 4.55000 -0.005470 0.009439 -0.013681 8.27848 7.98766 4.54290 0.003751 0.007834 -0.021599 1.35472 0.78830 4.55223 -0.005068 0.001968 -0.016751 5.50661 7.99615 4.52716 -0.002600 -0.001333 -0.010558 9.66951 0.78455 4.55111 -0.000200 0.004754 -0.019335 6.89451 3.97991 6.78152 0.004558 0.003001 -0.046186 5.50628 1.56141 6.85199 0.000229 0.018115 -0.004898 4.09387 3.99144 6.91725 0.014320 -0.005104 -0.013556 8.28185 1.57255 6.85669 -0.003756 0.026890 -0.009733 5.51782 6.41240 6.80791 0.003027 -0.001892 0.012631 15.20975 8.78716 6.84805 -0.002991 0.007904 -0.012950 13.80775 6.40320 6.83829 -0.003760 0.004052 -0.000611 12.43650 8.78089 6.85186 0.002305 0.010153 -0.008817 2.72992 1.56479 6.86981 -0.005628 0.003878 -0.009015 12.41574 3.98223 6.86664 -0.001347 0.006896 -0.011457 11.05131 1.57743 6.85791 -0.012715 0.009932 -0.012152 9.67522 3.97783 6.84391 -0.035933 0.016978 0.004699 9.66638 8.77716 6.85552 -0.003073 0.005934 -0.014470 8.29306 6.39049 6.84316 -0.022263 -0.016744 0.006603 6.89735 8.78392 6.84527 -0.006377 0.000069 -0.012553 11.04869 6.38181 6.85683 -0.006242 0.012058 -0.014253 7.72434 3.50881 9.24422 0.120465 -0.195574 -0.084439 7.59191 5.04411 9.12887 0.274261 0.453487 -0.155035 5.29847 4.35791 9.32386 0.160919 -0.023496 0.047659 4.11899 5.37657 9.25503 -0.106579 0.357695 -0.001167 7.10268 4.24645 9.40264 -0.396815 -0.340258 0.244901 4.31741 4.42546 9.23881 -0.117277 -0.553788 -0.113495 8.72475 4.30029 11.74935 0.499271 0.234913 0.088727 6.58982 5.53199 12.06197 -0.857096 1.950308 0.101847 7.30572 4.31414 12.00353 0.463305 -2.110284 0.138930 ----------------------------------------------------------------------------------- total drift: 0.000294 0.000366 0.006750 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4391755570 eV energy without entropy= -455.4404533077 energy(sigma->0) = -455.43960147 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.792 2 0.375 0.214 7.203 7.792 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.204 7.792 5 0.376 0.215 7.201 7.792 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.215 7.202 7.793 9 0.375 0.213 7.205 7.793 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.204 7.793 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.376 0.214 7.202 7.793 17 0.365 0.273 7.197 7.836 18 0.366 0.273 7.198 7.836 19 0.366 0.273 7.197 7.836 20 0.365 0.273 7.198 7.835 21 0.365 0.273 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.837 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.200 7.837 29 0.366 0.274 7.196 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.200 7.838 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.194 7.835 34 0.365 0.272 7.199 7.835 35 0.365 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.271 7.199 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 43 0.367 0.275 7.197 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.835 47 0.366 0.273 7.199 7.838 48 0.365 0.272 7.199 7.837 49 0.370 0.226 7.212 7.807 50 0.374 0.212 7.211 7.796 51 0.352 0.225 7.183 7.761 52 0.375 0.215 7.207 7.797 53 0.377 0.217 7.215 7.809 54 0.376 0.216 7.201 7.792 55 0.377 0.216 7.209 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.214 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.217 7.205 7.800 61 0.377 0.216 7.199 7.792 62 0.379 0.218 7.208 7.805 63 0.377 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.161 0.635 0.354 2.151 66 1.165 0.648 0.358 2.171 67 1.154 0.677 0.346 2.177 68 1.178 0.639 0.356 2.174 69 0.147 0.643 0.000 0.790 70 0.147 0.639 0.000 0.787 71 0.155 0.625 0.000 0.780 72 0.155 0.628 0.000 0.783 73 0.519 0.703 0.123 1.345 -------------------------------------------------- tot 29.46 21.46 462.37 513.30 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): 6274.906 User time (sec): 5056.743 System time (sec): 1218.162 Elapsed time (sec): 6279.718 Maximum memory used (kb): 221596. Average memory used (kb): N/A Minor page faults: 138360 Major page faults: 0 Voluntary context switches: 3636