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 2024.09.19 18:57:34 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 2 2.77 6 2.77 3 2.77 9 2.77 8 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 13 2.77 14 2.77 5 2.77 1 2.77 3 2.77 25 2.80 18 2.80 29 2.80 8 0.164 0.165 0.000- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 28 2.79 17 2.80 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 9 2.77 13 2.77 2 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.80 27 2.80 13 0.665 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.414 0.415 0.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.414 0.165 0.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80 22 2.81 16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78 10 2.80 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.76 17 2.77 41 2.77 44 2.77 29 2.77 24 2.77 19 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 17 2.77 21 2.77 25 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.81 10 2.81 21 0.498 0.998 0.079- 39 2.77 23 2.77 37 2.77 38 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 31 2.77 39 2.77 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 32 2.77 45 2.77 19 2.77 22 2.77 26 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.79 8 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77 27 2.77 14 2.80 3 2.80 7 2.80 26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77 27 2.77 12 2.80 3 2.80 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 34 2.77 31 2.77 28 2.77 33 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 34 2.77 26 2.77 30 2.78 32 2.78 12 2.79 10 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.76 32 2.77 48 2.77 18 2.77 30 2.77 25 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.78 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 33 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 39 2.77 31 2.77 37 2.78 43 2.78 42 2.78 50 2.80 51 2.83 34 0.082 0.581 0.157- 35 2.76 20 2.76 33 2.77 27 2.77 28 2.77 40 2.77 43 2.78 47 2.78 36 2.78 53 2.78 55 2.79 51 2.83 35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 57 2.78 46 2.79 44 2.79 20 2.79 24 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.76 44 2.77 41 2.77 17 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.78 64 2.80 58 2.80 37 0.582 0.081 0.157- 30 2.76 42 2.76 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.80 52 2.81 38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.80 39 0.332 0.081 0.157- 21 2.77 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 56 2.80 54 2.80 41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.81 42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 42 2.78 33 2.78 53 2.78 62 2.82 44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.76 36 2.77 48 2.77 18 2.77 42 2.77 41 2.77 35 2.79 58 2.79 60 2.80 59 2.80 45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 47 2.77 23 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.80 62 2.82 46 0.081 0.082 0.157- 24 2.76 32 2.76 44 2.76 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77 35 2.79 57 2.79 59 2.80 63 2.80 47 0.081 0.832 0.156- 32 2.76 26 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.77 34 2.78 43 2.78 54 2.80 63 2.81 48 0.831 0.081 0.157- 47 2.76 42 2.76 40 2.77 30 2.77 32 2.77 44 2.77 29 2.77 37 2.77 46 2.77 59 2.79 52 2.80 54 2.80 49 0.417 0.413 0.234- 66 2.71 65 2.75 33 2.75 42 2.75 60 2.76 43 2.77 52 2.77 62 2.78 50 2.79 51 2.80 53 2.80 50 0.416 0.162 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80 51 2.81 51 0.164 0.416 0.238- 67 2.77 55 2.78 58 2.78 53 2.79 49 2.80 57 2.80 35 2.80 50 2.81 34 2.83 33 2.83 52 0.666 0.163 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.77 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80 49 2.80 54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80 47 2.80 55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 40 2.80 37 2.80 57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 58 2.79 46 2.79 39 2.79 51 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.78 55 2.79 57 2.79 44 2.79 36 2.80 59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80 39 2.80 62 0.416 0.664 0.236- 64 2.76 61 2.76 66 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.81 45 2.82 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 46 2.80 47 2.81 64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80 38 2.80 65 0.501 0.369 0.324- 69 0.97 66 1.54 67 2.40 49 2.75 66 0.418 0.528 0.316- 69 0.98 65 1.54 67 2.32 49 2.71 62 2.76 67 0.255 0.456 0.322- 70 1.00 68 1.57 66 2.32 65 2.40 51 2.77 68 0.094 0.562 0.321- 70 0.98 67 1.57 69 0.407 0.448 0.324- 65 0.97 66 0.98 70 0.163 0.463 0.317- 68 0.98 67 1.00 71 0.559 0.450 0.400- 72 0.305 0.574 0.411- 73 0.434 0.445 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664183800 0.665272550 0.999931230 0.414407010 0.915024930 0.999862150 0.414375000 0.665279500 0.999974850 0.164314050 0.915225090 0.999777590 0.914415690 0.415043130 0.000043260 0.914289700 0.165190040 0.999857450 0.664411580 0.415089450 0.999819490 0.164242380 0.165291520 0.000025230 0.914238340 0.915317300 0.999876890 0.914200320 0.665249900 0.999988770 0.664329050 0.915163540 0.999839840 0.164342900 0.665257560 0.000016010 0.664513090 0.165062180 0.999866460 0.414411800 0.415128940 0.000001480 0.414387620 0.165059550 0.000014990 0.164292110 0.415128040 0.999945350 0.747833060 0.748125100 0.078962260 0.747922560 0.498338610 0.078916900 0.497822980 0.748293590 0.079141680 0.998294480 0.498022780 0.079323690 0.497635490 0.998330880 0.078948320 0.247545690 0.248862320 0.079383000 0.247880270 0.998524240 0.078843060 0.998488190 0.248925450 0.079339530 0.497735610 0.498388550 0.078926900 0.247891160 0.748316100 0.078983520 0.247645220 0.498155030 0.079130060 0.997983330 0.747840330 0.078914370 0.747957920 0.248354780 0.078981760 0.747697760 0.998489860 0.078951380 0.497100480 0.248612300 0.079001750 0.997837460 0.998576500 0.078865750 0.330582960 0.331474530 0.157055060 0.081525030 0.581294540 0.156900710 0.082596290 0.332054030 0.157981590 0.831219030 0.581054180 0.156670370 0.581575030 0.081435540 0.156599750 0.581590440 0.831268350 0.156605880 0.331535070 0.080828200 0.156697280 0.831438390 0.831634920 0.156389600 0.581562910 0.580797980 0.156771310 0.582022660 0.330602430 0.156307510 0.331704810 0.581596100 0.156467490 0.831913390 0.330930690 0.156544070 0.331180170 0.831296800 0.156627790 0.081268030 0.081526260 0.156536590 0.080799810 0.831998430 0.156250470 0.831480920 0.081357190 0.156736750 0.416900060 0.413311160 0.233732000 0.416320200 0.162120220 0.235522790 0.163845350 0.415598840 0.237558700 0.665877540 0.163307360 0.236013420 0.164926880 0.667012490 0.234660740 0.914928980 0.914322620 0.235709380 0.912978000 0.665716150 0.235091480 0.665198890 0.913861490 0.235615460 0.165507690 0.162308400 0.235693680 0.913655780 0.413986620 0.235694750 0.915121220 0.163768380 0.235709420 0.665855220 0.413884940 0.235825200 0.415417540 0.913254700 0.235648720 0.415820190 0.664258300 0.236281330 0.165378370 0.913868090 0.235597260 0.664697140 0.663902840 0.235730610 0.501140510 0.368870490 0.324183450 0.418064230 0.527813040 0.316074630 0.254656970 0.455705120 0.322055460 0.094027730 0.562005060 0.320571920 0.407239200 0.448123990 0.324101300 0.162677400 0.462616090 0.316896730 0.558969790 0.449688500 0.399603290 0.304629800 0.574418320 0.411069440 0.433708470 0.444506390 0.410543030 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66418380 0.66527255 0.99993123 0.41440701 0.91502493 0.99986215 0.41437500 0.66527950 0.99997485 0.16431405 0.91522509 0.99977759 0.91441569 0.41504313 0.00004326 0.91428970 0.16519004 0.99985745 0.66441158 0.41508945 0.99981949 0.16424238 0.16529152 0.00002523 0.91423834 0.91531730 0.99987689 0.91420032 0.66524990 0.99998877 0.66432905 0.91516354 0.99983984 0.16434290 0.66525756 0.00001601 0.66451309 0.16506218 0.99986646 0.41441180 0.41512894 0.00000148 0.41438762 0.16505955 0.00001499 0.16429211 0.41512804 0.99994535 0.74783306 0.74812510 0.07896226 0.74792256 0.49833861 0.07891690 0.49782298 0.74829359 0.07914168 0.99829448 0.49802278 0.07932369 0.49763549 0.99833088 0.07894832 0.24754569 0.24886232 0.07938300 0.24788027 0.99852424 0.07884306 0.99848819 0.24892545 0.07933953 0.49773561 0.49838855 0.07892690 0.24789116 0.74831610 0.07898352 0.24764522 0.49815503 0.07913006 0.99798333 0.74784033 0.07891437 0.74795792 0.24835478 0.07898176 0.74769776 0.99848986 0.07895138 0.49710048 0.24861230 0.07900175 0.99783746 0.99857650 0.07886575 0.33058296 0.33147453 0.15705506 0.08152503 0.58129454 0.15690071 0.08259629 0.33205403 0.15798159 0.83121903 0.58105418 0.15667037 0.58157503 0.08143554 0.15659975 0.58159044 0.83126835 0.15660588 0.33153507 0.08082820 0.15669728 0.83143839 0.83163492 0.15638960 0.58156291 0.58079798 0.15677131 0.58202266 0.33060243 0.15630751 0.33170481 0.58159610 0.15646749 0.83191339 0.33093069 0.15654407 0.33118017 0.83129680 0.15662779 0.08126803 0.08152626 0.15653659 0.08079981 0.83199843 0.15625047 0.83148092 0.08135719 0.15673675 0.41690006 0.41331116 0.23373200 0.41632020 0.16212022 0.23552279 0.16384535 0.41559884 0.23755870 0.66587754 0.16330736 0.23601342 0.16492688 0.66701249 0.23466074 0.91492898 0.91432262 0.23570938 0.91297800 0.66571615 0.23509148 0.66519889 0.91386149 0.23561546 0.16550769 0.16230840 0.23569368 0.91365578 0.41398662 0.23569475 0.91512122 0.16376838 0.23570942 0.66585522 0.41388494 0.23582520 0.41541754 0.91325470 0.23564872 0.41582019 0.66425830 0.23628133 0.16537837 0.91386809 0.23559726 0.66469714 0.66390284 0.23573061 0.50114051 0.36887049 0.32418345 0.41806423 0.52781304 0.31607463 0.25465697 0.45570512 0.32205546 0.09402773 0.56200506 0.32057192 0.40723920 0.44812399 0.32410130 0.16267740 0.46261609 0.31689673 0.55896979 0.44968850 0.39960329 0.30462980 0.57441832 0.41106944 0.43370847 0.44450639 0.41054303 position of ions in cartesian coordinates (Angst): 11.05164405 6.38763887 29.05041280 9.66688360 8.78564554 29.04840586 8.28207748 6.38770560 29.05168006 6.89523763 8.78756738 29.04594918 12.43880570 3.98505189 0.00125681 11.05236082 1.58607825 29.04826931 9.66729199 3.98549663 29.04716648 2.73722401 1.58705261 0.00073299 15.21008413 8.78845274 29.04883409 13.82342656 6.38742140 29.05208447 12.43851256 8.78697641 29.04775770 5.50987506 6.38749494 0.00046513 8.28240383 1.58485060 29.04853107 6.89578843 3.98587579 0.00004300 5.50927327 1.58482534 0.00043550 4.12273154 3.98586715 29.05082302 12.43834394 7.18315068 2.29404401 11.05465738 4.78481650 2.29272619 9.66744129 7.18476844 2.29925659 13.82875494 4.78178405 2.30454442 11.05143175 9.58551068 2.29363902 4.12406997 2.38946072 2.30626752 8.28349257 9.58736724 2.29058096 12.45004407 2.39006687 2.30500461 8.28113661 4.78529600 2.29301672 6.89659707 7.18498457 2.29466166 5.50711505 4.78305385 2.29891900 15.21015628 7.18041645 2.29265269 9.66927662 2.38458756 2.29461053 13.82472834 9.58703714 2.29372792 6.88947291 2.38706015 2.29519129 16.59848238 9.58786901 2.29124016 5.50265248 3.18266490 4.56282811 4.12623687 5.58132092 4.55834387 2.75646159 3.18822899 4.58974604 12.43668658 5.57901309 4.55165194 6.89929781 0.78190633 4.54960026 11.05612913 7.98145365 4.54977835 4.12376311 0.77607494 4.55243374 13.82820033 7.98497329 4.54349489 9.66735401 5.57655318 4.55458449 8.28550476 3.17429140 4.54110998 6.90162666 5.58421636 4.54575779 11.05783790 3.17744320 4.54798262 8.28001330 7.98172682 4.55041489 1.35294721 0.78277739 4.54776531 5.50796083 7.98846354 4.53945283 9.66954500 0.78115405 4.55358044 6.91329875 3.96842231 6.79047806 5.51440556 1.55660326 6.84250483 4.12038822 3.99038756 6.90165292 8.28780359 1.56800163 6.85675882 5.52607795 6.40434497 6.81746020 15.21222723 8.77890228 6.84792572 13.81245945 6.39189811 6.82997424 12.44093854 8.77447473 6.84519712 2.73471560 1.55841008 6.84746960 12.42452394 3.97490777 6.84750068 11.05369890 1.57242813 6.84792688 9.67662035 3.97393148 6.85129057 9.66827407 8.76864861 6.84616340 8.29243919 6.37790051 6.86454225 6.89951518 8.77453810 6.84466836 11.04974248 6.37448755 6.84854250 7.60090955 3.54172358 9.41831074 7.56094120 5.06781633 9.18272997 5.34953468 4.37546948 9.35648750 4.15792279 5.39611227 9.31338709 6.99917294 4.30267898 9.41592409 4.36807703 4.44182541 9.20661396 8.69006754 4.31770068 11.60943891 6.56165908 5.51529864 11.94255821 7.27258109 4.26794446 11.92726473 -------------------------------------------------------------------------------------------------------- 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 4702 (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) : 0.4221226E+04 (-0.2538374E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14415.246317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010576 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164942 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401370.80312124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67866502 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00279093 eigenvalues EBANDS = 2462.92079431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.22569193 eV energy without entropy = 4221.22848286 energy(sigma->0) = 4221.22662224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4325540E+04 (-0.3930648E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14415.246317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010576 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164942 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401370.80312124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67866502 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00222480 eigenvalues EBANDS = -1862.61961710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.31415336 eV energy without entropy = -104.31192856 energy(sigma->0) = -104.31341176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3228678E+03 (-0.3015823E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14415.246317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010576 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164942 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401370.80312124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67866502 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01211368 eigenvalues EBANDS = -2185.50175923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.18195701 eV energy without entropy = -427.19407069 energy(sigma->0) = -427.18599490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.8532737E+01 (-0.8437020E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14415.246317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010576 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164942 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401370.80312124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67866502 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01334705 eigenvalues EBANDS = -2194.03572915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.71469356 eV energy without entropy = -435.72804061 energy(sigma->0) = -435.71914257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.2693117E+00 (-0.2686869E+00) number of electron 674.0000008 magnetization 69.8781992 augmentation part 188.3869583 magnetization 53.6163409 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14415.246317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99874E+01 rms(broyden)= 0.99870E+01 rms(prec ) = 0.10062E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64164942 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401370.80312124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67866502 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01336767 eigenvalues EBANDS = -2194.30506147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.98400526 eV energy without entropy = -435.99737293 energy(sigma->0) = -435.98846115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9715 total energy-change (2. order) : 0.4867159E+02 (-0.1103558E+02) number of electron 674.0000008 magnetization 66.9743442 augmentation part 199.2703079 magnetization 49.8518659 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.702264 electrons x Angstroem Tr[quadrupol] -14402.637676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014428 eV added-field ion interaction 33.402210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71128E+01 rms(broyden)= 0.71122E+01 rms(prec ) = 0.75344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9414 0.9414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.04000779 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400524.44791410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36132018 PAW double counting = 52104.32448560 -50396.22999031 entropy T*S EENTRO = 0.01231752 eigenvalues EBANDS = -2940.31121002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.31241170 eV energy without entropy = -387.32472922 energy(sigma->0) = -387.31651754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11023 total energy-change (2. order) :-0.3405696E+03 (-0.3610224E+02) number of electron 674.0000008 magnetization 65.3145714 augmentation part 183.2793742 magnetization 48.0743902 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -5.710362 electrons x Angstroem Tr[quadrupol] -14415.702208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.953961 eV added-field ion interaction -220.492770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13891E+02 rms(broyden)= 0.13891E+02 rms(prec ) = 0.18369E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6473 1.1194 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1132.20549487 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401378.54949387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.42990424 PAW double counting = 56351.91172247 -54679.69609971 entropy T*S EENTRO = -0.00739756 eigenvalues EBANDS = -2127.11472098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -727.88201890 eV energy without entropy = -727.87462134 energy(sigma->0) = -727.87955305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) : 0.2244714E+03 (-0.1139055E+02) number of electron 674.0000008 magnetization 62.6479686 augmentation part 196.7055231 magnetization 50.4269586 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 3.044802 electrons x Angstroem Tr[quadrupol] -14418.589041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.271220 eV added-field ion interaction 117.568194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91137E+01 rms(broyden)= 0.91134E+01 rms(prec ) = 0.10519E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6526 1.4466 0.3504 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1470.94919924 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401052.75938595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.03367587 PAW double counting = 58413.67404624 -56766.81534229 entropy T*S EENTRO = -0.01152053 eigenvalues EBANDS = -2542.41986813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -503.41062391 eV energy without entropy = -503.39910338 energy(sigma->0) = -503.40678373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) : 0.1006655E+03 (-0.6820230E+01) number of electron 674.0000009 magnetization 60.4868647 augmentation part 201.6125914 magnetization 47.7018139 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.413702 electrons x Angstroem Tr[quadrupol] -14395.601829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005007 eV added-field ion interaction 18.442843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51315E+01 rms(broyden)= 0.51314E+01 rms(prec ) = 0.64646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7113 1.7371 0.5616 0.4206 0.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.09006140 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400422.86223679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.41425075 PAW double counting = 61018.12784671 -59399.08206645 entropy T*S EENTRO = 0.01236316 eigenvalues EBANDS = -2949.38387774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.74508730 eV energy without entropy = -402.75745047 energy(sigma->0) = -402.74920836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) : 0.5751914E+01 (-0.4131702E+01) number of electron 674.0000009 magnetization 58.8946947 augmentation part 200.3436946 magnetization 44.2690816 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.681860 electrons x Angstroem Tr[quadrupol] -14412.025602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.082753 eV added-field ion interaction -74.977320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46542E+01 rms(broyden)= 0.46537E+01 rms(prec ) = 0.65949E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6896 1.8884 0.6904 0.3694 0.3694 0.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.59215274 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400893.22386138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.85171342 PAW double counting = 61430.71542823 -59804.31332330 entropy T*S EENTRO = -0.02333514 eigenvalues EBANDS = -2387.53051980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.99317358 eV energy without entropy = -396.96983844 energy(sigma->0) = -396.98539520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10311 total energy-change (2. order) : 0.5237933E+01 (-0.2453293E+01) number of electron 674.0000008 magnetization 56.8024018 augmentation part 199.8210209 magnetization 40.4366144 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.118889 electrons x Angstroem Tr[quadrupol] -14425.772012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction 4.945337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47485E+01 rms(broyden)= 0.47481E+01 rms(prec ) = 0.62334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6904 2.2211 0.7808 0.4120 0.4120 0.1355 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.59714891 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401147.19389926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87440396 PAW double counting = 61846.97232979 -60221.25582037 entropy T*S EENTRO = -0.00711974 eigenvalues EBANDS = -2210.68085543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.75524051 eV energy without entropy = -391.74812076 energy(sigma->0) = -391.75286726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9960 total energy-change (2. order) : 0.1323997E+02 (-0.8153241E+00) number of electron 674.0000008 magnetization 56.0062899 augmentation part 200.3977686 magnetization 40.9920684 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.719415 electrons x Angstroem Tr[quadrupol] -14418.785501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015141 eV added-field ion interaction 32.071538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30101E+01 rms(broyden)= 0.30098E+01 rms(prec ) = 0.37639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6441 2.0498 0.6994 0.6994 0.3521 0.3521 0.1330 0.2232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.70862258 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400991.78895336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.73908920 PAW double counting = 62730.87164443 -61115.63300763 entropy T*S EENTRO = 0.00428956 eigenvalues EBANDS = -2367.35553171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.51527529 eV energy without entropy = -378.51956485 energy(sigma->0) = -378.51670515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10096 total energy-change (2. order) : 0.2803881E+01 (-0.2662242E+00) number of electron 674.0000009 magnetization 55.3728562 augmentation part 200.8848541 magnetization 39.3781396 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.750193 electrons x Angstroem Tr[quadrupol] -14414.977502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016465 eV added-field ion interaction 24.490429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25429E+01 rms(broyden)= 0.25428E+01 rms(prec ) = 0.33371E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5914 2.0640 0.5873 0.5873 0.3941 0.3941 0.3790 0.1338 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.12618967 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400906.12152293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54577169 PAW double counting = 62299.11528014 -60680.23486337 entropy T*S EENTRO = -0.00066092 eigenvalues EBANDS = -2447.08016017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.71139426 eV energy without entropy = -375.71073333 energy(sigma->0) = -375.71117395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) : 0.1286884E+01 (-0.1257841E+00) number of electron 674.0000009 magnetization 54.2557369 augmentation part 200.9783793 magnetization 38.6935497 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.703374 electrons x Angstroem Tr[quadrupol] -14412.191207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014474 eV added-field ion interaction 18.764793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17134E+01 rms(broyden)= 0.17134E+01 rms(prec ) = 0.21039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5816 2.0968 0.6085 0.6085 0.6084 0.3786 0.3786 0.1334 0.2107 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.40254519 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400854.80257315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.63553211 PAW double counting = 62307.31806068 -60688.47363027 entropy T*S EENTRO = -0.01190843 eigenvalues EBANDS = -2489.43110835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42451058 eV energy without entropy = -374.41260215 energy(sigma->0) = -374.42054110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.1816242E+01 (-0.9530381E-01) number of electron 674.0000009 magnetization 52.3693366 augmentation part 201.0133758 magnetization 36.4985536 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.657022 electrons x Angstroem Tr[quadrupol] -14408.944590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012629 eV added-field ion interaction 15.567894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11097E+01 rms(broyden)= 0.11096E+01 rms(prec ) = 0.11496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6093 2.0839 0.7070 0.7070 0.6742 0.6742 0.3554 0.3554 0.1335 0.2141 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.20749020 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400794.48953963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.80221777 PAW double counting = 62430.80746539 -60813.16588267 entropy T*S EENTRO = -0.00726310 eigenvalues EBANDS = -2544.33381179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.24075218 eV energy without entropy = -376.23348908 energy(sigma->0) = -376.23833114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) :-0.5994631E+01 (-0.1170842E+00) number of electron 674.0000009 magnetization 50.0233457 augmentation part 200.9484840 magnetization 34.8416475 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.639257 electrons x Angstroem Tr[quadrupol] -14407.970725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011955 eV added-field ion interaction 15.146957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14251E+01 rms(broyden)= 0.14250E+01 rms(prec ) = 0.17026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6341 1.9198 0.9573 0.9573 0.7691 0.7691 0.3496 0.3496 0.3728 0.1335 0.2120 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.78722696 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400789.70883119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.40444642 PAW double counting = 62403.53430592 -60785.14495635 entropy T*S EENTRO = -0.01768954 eigenvalues EBANDS = -2552.02845681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.23538296 eV energy without entropy = -382.21769342 energy(sigma->0) = -382.22948644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11003 total energy-change (2. order) :-0.4100165E+01 (-0.1368190E+00) number of electron 674.0000009 magnetization 47.5089368 augmentation part 200.6439475 magnetization 32.1061609 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.522621 electrons x Angstroem Tr[quadrupol] -14409.376263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007991 eV added-field ion interaction 12.383301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11898E+01 rms(broyden)= 0.11897E+01 rms(prec ) = 0.14793E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6596 1.7053 1.7053 0.7299 0.7299 0.8819 0.6917 0.3540 0.3540 0.1335 0.2412 0.2067 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.02753560 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400840.44013368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.04903401 PAW double counting = 62249.44721361 -60628.32912506 entropy T*S EENTRO = -0.01160401 eigenvalues EBANDS = -2503.01704052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.33554841 eV energy without entropy = -386.32394440 energy(sigma->0) = -386.33168041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11147 total energy-change (2. order) :-0.4296371E+01 (-0.1322620E+00) number of electron 674.0000009 magnetization 44.9117176 augmentation part 200.3782790 magnetization 30.1294703 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.442982 electrons x Angstroem Tr[quadrupol] -14410.847880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005741 eV added-field ion interaction 10.496296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94647E+00 rms(broyden)= 0.94645E+00 rms(prec ) = 0.11689E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 1.9431 1.9431 0.7047 0.7047 0.8373 0.8373 0.3586 0.3586 0.3400 0.1335 0.2253 0.2100 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.14278062 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400885.69707847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.09246580 PAW double counting = 62212.63176432 -60590.24435972 entropy T*S EENTRO = -0.01295421 eigenvalues EBANDS = -2458.48310971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.63191974 eV energy without entropy = -390.61896553 energy(sigma->0) = -390.62760167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10926 total energy-change (2. order) :-0.3750091E+01 (-0.9144978E-01) number of electron 674.0000009 magnetization 42.1131425 augmentation part 200.3299911 magnetization 28.0859955 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.413245 electrons x Angstroem Tr[quadrupol] -14411.433787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004996 eV added-field ion interaction 9.791684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83225E+00 rms(broyden)= 0.83224E+00 rms(prec ) = 0.10456E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6938 2.0615 2.0615 0.7416 0.7416 0.8748 0.8748 0.5705 0.3604 0.3604 0.3198 0.1335 0.2254 0.2064 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.43891377 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400900.10897379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.43299709 PAW double counting = 62229.36248659 -60607.09994121 entropy T*S EENTRO = -0.01292121 eigenvalues EBANDS = -2444.33314384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.38201096 eV energy without entropy = -394.36908975 energy(sigma->0) = -394.37770389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11217 total energy-change (2. order) :-0.2890362E+01 (-0.8295976E-01) number of electron 674.0000009 magnetization 38.0510597 augmentation part 200.3905503 magnetization 25.0822739 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.416385 electrons x Angstroem Tr[quadrupol] -14411.989511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005072 eV added-field ion interaction 18.562464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85982E+00 rms(broyden)= 0.85981E+00 rms(prec ) = 0.10744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 2.2244 2.2244 0.9739 0.9739 0.7817 0.7817 0.6136 0.3569 0.3569 0.4144 0.1335 0.2887 0.2182 0.2085 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.20961714 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400900.12210038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.48713121 PAW double counting = 62230.40013112 -60608.73781765 entropy T*S EENTRO = -0.01226649 eigenvalues EBANDS = -2453.43563928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.27237267 eV energy without entropy = -397.26010618 energy(sigma->0) = -397.26828384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11964 total energy-change (2. order) :-0.3358090E+01 (-0.1420779E+00) number of electron 674.0000009 magnetization 34.7898417 augmentation part 200.4654871 magnetization 23.2684867 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.347096 electrons x Angstroem Tr[quadrupol] -14412.888954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003525 eV added-field ion interaction 17.544739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91939E+00 rms(broyden)= 0.91938E+00 rms(prec ) = 0.11589E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7377 2.6304 2.2631 1.0831 1.0831 0.7571 0.7571 0.6031 0.6031 0.3567 0.3567 0.3330 0.1335 0.1809 0.2054 0.2337 0.2240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.19343942 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400908.95878874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.32866300 PAW double counting = 62183.66704231 -60562.32582012 entropy T*S EENTRO = -0.01188550 eigenvalues EBANDS = -2444.46168478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.63046278 eV energy without entropy = -400.61857727 energy(sigma->0) = -400.62650094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) :-0.2271286E+01 (-0.9017516E-01) number of electron 674.0000009 magnetization 30.3486103 augmentation part 200.3605595 magnetization 20.1278211 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.252293 electrons x Angstroem Tr[quadrupol] -14414.151836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001862 eV added-field ion interaction 13.505483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86520E+00 rms(broyden)= 0.86520E+00 rms(prec ) = 0.10940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8078 3.4242 2.4473 1.3304 1.3304 0.7248 0.7248 0.6996 0.6996 0.3579 0.3579 0.4113 0.1335 0.2877 0.2253 0.2061 0.1807 0.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.15584662 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400934.03795474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.80835682 PAW double counting = 62117.52564723 -60495.85996813 entropy T*S EENTRO = -0.02172790 eigenvalues EBANDS = -2416.41052018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.90174865 eV energy without entropy = -402.88002075 energy(sigma->0) = -402.89450601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12350 total energy-change (2. order) :-0.3063563E+01 (-0.1395804E+00) number of electron 674.0000009 magnetization 27.8958257 augmentation part 200.1127158 magnetization 19.7323114 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.038944 electrons x Angstroem Tr[quadrupol] -14416.513440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 1.852333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78842E+00 rms(broyden)= 0.78841E+00 rms(prec ) = 0.99464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8010 3.6850 2.5193 1.3956 1.3956 0.7241 0.7241 0.7004 0.7004 0.4304 0.3581 0.3581 0.2838 0.1335 0.2343 0.2025 0.2025 0.1822 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50451387 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400987.57870950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.61869377 PAW double counting = 61984.06347280 -60361.33452958 entropy T*S EENTRO = -0.02659943 eigenvalues EBANDS = -2353.15072479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.96531122 eV energy without entropy = -405.93871179 energy(sigma->0) = -405.95644475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11295 total energy-change (2. order) :-0.1437337E+01 (-0.3472223E-01) number of electron 674.0000009 magnetization 26.9796986 augmentation part 200.0269266 magnetization 19.9852636 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.083066 electrons x Angstroem Tr[quadrupol] -14417.913064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction -3.703092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73899E+00 rms(broyden)= 0.73899E+00 rms(prec ) = 0.92343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7640 3.6714 2.5120 1.3917 1.3917 0.7248 0.7248 0.7011 0.7011 0.4340 0.3581 0.3581 0.1335 0.2833 0.2493 0.2114 0.2114 0.1812 0.1895 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.94893145 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401013.12585731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.44211624 PAW double counting = 61921.69919600 -60298.68712039 entropy T*S EENTRO = -0.02227647 eigenvalues EBANDS = -2322.59620889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.40264773 eV energy without entropy = -407.38037126 energy(sigma->0) = -407.39522224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10611 total energy-change (2. order) :-0.4063708E+00 (-0.6351765E-02) number of electron 674.0000009 magnetization 25.3415324 augmentation part 200.0152685 magnetization 18.7506596 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.124527 electrons x Angstroem Tr[quadrupol] -14418.424980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000454 eV added-field ion interaction -5.551392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71643E+00 rms(broyden)= 0.71643E+00 rms(prec ) = 0.89094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7629 3.7139 2.5199 1.3930 1.3930 0.7210 0.7210 0.7006 0.7006 0.3955 0.3955 0.3579 0.3579 0.4232 0.1335 0.2864 0.2485 0.2178 0.2088 0.1810 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.10037973 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401020.51367048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.09453377 PAW double counting = 61902.66362851 -60279.63042641 entropy T*S EENTRO = -0.02036638 eigenvalues EBANDS = -2313.44166893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.80901855 eV energy without entropy = -407.78865217 energy(sigma->0) = -407.80222975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11378 total energy-change (2. order) :-0.8002344E+00 (-0.1204365E-01) number of electron 674.0000009 magnetization 22.9742146 augmentation part 199.9991271 magnetization 17.1100507 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.191284 electrons x Angstroem Tr[quadrupol] -14419.257644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001070 eV added-field ion interaction -8.527448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69607E+00 rms(broyden)= 0.69607E+00 rms(prec ) = 0.85466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7821 3.8190 2.5135 1.3905 1.3905 0.8042 0.8042 0.7263 0.7263 0.7002 0.7002 0.3579 0.3579 0.4387 0.1335 0.2902 0.2902 0.2205 0.2084 0.1916 0.1816 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.12370696 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401031.41837667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39837549 PAW double counting = 61871.64490673 -60248.59659567 entropy T*S EENTRO = -0.01818382 eigenvalues EBANDS = -2299.68165759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.60925292 eV energy without entropy = -408.59106910 energy(sigma->0) = -408.60319165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12081 total energy-change (2. order) :-0.1050913E+01 (-0.1763153E-01) number of electron 674.0000009 magnetization 19.5593812 augmentation part 199.9787998 magnetization 14.7542352 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.259219 electrons x Angstroem Tr[quadrupol] -14419.874867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001966 eV added-field ion interaction -21.610323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65707E+00 rms(broyden)= 0.65707E+00 rms(prec ) = 0.78994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8247 4.0313 2.5444 1.3826 1.3826 1.3750 1.3750 0.7371 0.7371 0.6995 0.6995 0.4970 0.3579 0.3579 0.3276 0.1335 0.2936 0.2339 0.2277 0.2065 0.1806 0.1890 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.03993623 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401044.47454630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.45969591 PAW double counting = 61834.66779305 -60211.64143470 entropy T*S EENTRO = -0.01741817 eigenvalues EBANDS = -2273.63276348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.66016581 eV energy without entropy = -409.64274765 energy(sigma->0) = -409.65435976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12479 total energy-change (2. order) :-0.1229994E+01 (-0.2140401E-01) number of electron 674.0000009 magnetization 13.9057267 augmentation part 199.9604242 magnetization 10.4516584 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.389138 electrons x Angstroem Tr[quadrupol] -14421.440787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004430 eV added-field ion interaction -21.991958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65787E+00 rms(broyden)= 0.65787E+00 rms(prec ) = 0.80115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 5.4754 2.4316 2.1795 2.1795 1.2795 1.2795 0.7371 0.7371 0.6886 0.6886 0.5302 0.5302 0.3578 0.3578 0.3845 0.1335 0.2901 0.2501 0.2223 0.2073 0.1809 0.1892 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.65583777 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401057.13481961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40896056 PAW double counting = 61786.19508296 -60163.15662586 entropy T*S EENTRO = -0.01062044 eigenvalues EBANDS = -2260.78654638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.89015935 eV energy without entropy = -410.87953891 energy(sigma->0) = -410.88661920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13476 total energy-change (2. order) :-0.1371930E+01 (-0.3584836E-01) number of electron 674.0000009 magnetization 8.9540030 augmentation part 199.9537503 magnetization 6.9665448 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.512945 electrons x Angstroem Tr[quadrupol] -14422.661395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007697 eV added-field ion interaction -42.762772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56335E+00 rms(broyden)= 0.56334E+00 rms(prec ) = 0.68182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0825 9.5450 2.2482 2.2482 2.0936 1.2164 1.2164 0.7373 0.7373 0.8399 0.7062 0.7062 0.5955 0.3578 0.3578 0.3957 0.3412 0.1335 0.2902 0.2438 0.2225 0.2073 0.1809 0.1891 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.88175613 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401074.22987969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.12600646 PAW double counting = 61732.85819286 -60109.92790391 entropy T*S EENTRO = 0.01476862 eigenvalues EBANDS = -2222.92360151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.26208941 eV energy without entropy = -412.27685802 energy(sigma->0) = -412.26701228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13222 total energy-change (2. order) :-0.1426593E+01 (-0.2596731E-01) number of electron 674.0000009 magnetization 7.7824468 augmentation part 199.9779471 magnetization 6.5591041 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.609422 electrons x Angstroem Tr[quadrupol] -14425.401321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010865 eV added-field ion interaction -30.804580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47541E+00 rms(broyden)= 0.47540E+00 rms(prec ) = 0.52709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1378 11.6200 2.1934 2.1934 2.0203 1.2687 1.2687 0.9070 0.7388 0.7388 0.7318 0.7318 0.5930 0.4842 0.3578 0.3578 0.3640 0.1335 0.2907 0.2528 0.2295 0.2223 0.2073 0.1809 0.1891 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.83678021 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401091.37655001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74469357 PAW double counting = 61725.53138877 -60102.97526521 entropy T*S EENTRO = 0.00913386 eigenvalues EBANDS = -2217.39743515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.68868231 eV energy without entropy = -413.69781618 energy(sigma->0) = -413.69172693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11705 total energy-change (2. order) :-0.6771471E+00 (-0.9662176E-02) number of electron 674.0000009 magnetization 5.4479325 augmentation part 199.9852363 magnetization 4.3598565 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.609899 electrons x Angstroem Tr[quadrupol] -14426.283677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010882 eV added-field ion interaction -21.730154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35943E+00 rms(broyden)= 0.35942E+00 rms(prec ) = 0.38344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2392 14.7004 2.1382 2.1382 1.9700 1.4061 1.4061 0.9191 0.9191 0.7397 0.7397 0.6625 0.6625 0.5855 0.3578 0.3578 0.3725 0.3318 0.1335 0.2892 0.2456 0.2225 0.2073 0.1891 0.1809 0.1691 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.91118923 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401095.23289273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05164927 PAW double counting = 61731.32846094 -60108.88029883 entropy T*S EENTRO = 0.00639871 eigenvalues EBANDS = -2222.48890759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36582937 eV energy without entropy = -414.37222808 energy(sigma->0) = -414.36796227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11646 total energy-change (2. order) :-0.7517083E+00 (-0.1043099E-01) number of electron 674.0000009 magnetization 3.3001648 augmentation part 199.9985427 magnetization 2.6211120 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.652197 electrons x Angstroem Tr[quadrupol] -14427.348973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012444 eV added-field ion interaction -19.345400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31652E+00 rms(broyden)= 0.31651E+00 rms(prec ) = 0.36688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 17.1335 2.0073 2.0073 1.9599 1.5935 1.5935 1.0444 1.0444 0.7385 0.7385 0.6570 0.6570 0.5932 0.5135 0.3578 0.3578 0.3786 0.1335 0.2986 0.2913 0.2429 0.2225 0.2073 0.1809 0.1892 0.1703 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.29438125 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401098.32628889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31878267 PAW double counting = 61720.90356630 -60098.52808670 entropy T*S EENTRO = 0.00820154 eigenvalues EBANDS = -2221.72666552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11753772 eV energy without entropy = -415.12573926 energy(sigma->0) = -415.12027156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11289 total energy-change (2. order) :-0.2852201E+00 (-0.6713670E-02) number of electron 674.0000009 magnetization 2.4220203 augmentation part 200.0246138 magnetization 2.1323043 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.708079 electrons x Angstroem Tr[quadrupol] -14427.948051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014668 eV added-field ion interaction -18.890307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30251E+00 rms(broyden)= 0.30250E+00 rms(prec ) = 0.35853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 18.8038 2.1375 2.1375 1.9068 1.5985 1.5985 1.2238 1.2238 0.7382 0.7382 0.6885 0.6885 0.6469 0.5585 0.3578 0.3578 0.3841 0.3393 0.1335 0.2908 0.2708 0.2402 0.2225 0.2073 0.1809 0.1892 0.1702 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.74725031 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401095.16903143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94913045 PAW double counting = 61711.25543764 -60088.97919041 entropy T*S EENTRO = 0.00472862 eigenvalues EBANDS = -2225.14965461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40275779 eV energy without entropy = -415.40748641 energy(sigma->0) = -415.40433400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11071 total energy-change (2. order) :-0.4245970E+00 (-0.5268284E-02) number of electron 674.0000009 magnetization 2.6594239 augmentation part 200.0336708 magnetization 2.5232052 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.723249 electrons x Angstroem Tr[quadrupol] -14426.953806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015303 eV added-field ion interaction -40.874073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25227E+00 rms(broyden)= 0.25226E+00 rms(prec ) = 0.29385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 19.6931 2.3248 2.3248 1.7202 1.7092 1.7092 1.2785 1.2785 0.7386 0.7386 0.7040 0.7040 0.6786 0.5201 0.5201 0.3578 0.3578 0.3726 0.1335 0.3081 0.2887 0.2488 0.2225 0.2286 0.2073 0.1809 0.1892 0.1700 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.76284926 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401083.50844984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40370534 PAW double counting = 61733.62811639 -60111.57746278 entropy T*S EENTRO = 0.00585226 eigenvalues EBANDS = -2214.48053709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82735482 eV energy without entropy = -415.83320708 energy(sigma->0) = -415.82930557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10758 total energy-change (2. order) :-0.6050816E+00 (-0.2998086E-02) number of electron 674.0000009 magnetization 2.8091501 augmentation part 200.0406269 magnetization 2.5877367 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.699523 electrons x Angstroem Tr[quadrupol] -14426.885001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014316 eV added-field ion interaction -27.010521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21366E+00 rms(broyden)= 0.21366E+00 rms(prec ) = 0.24263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3805 20.3645 2.3374 2.3374 1.9172 1.9172 1.4597 1.3072 1.3072 0.7389 0.7389 0.7437 0.7437 0.6613 0.5766 0.5766 0.3578 0.3578 0.3739 0.3332 0.1335 0.2873 0.2737 0.2426 0.2225 0.2073 0.1809 0.1891 0.1939 0.1699 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.62738871 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401066.61077409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70507757 PAW double counting = 61766.64415448 -60144.80596434 entropy T*S EENTRO = 0.00386731 eigenvalues EBANDS = -2244.93475768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43243640 eV energy without entropy = -416.43630371 energy(sigma->0) = -416.43372550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) :-0.2937043E+00 (-0.1319130E-02) number of electron 674.0000009 magnetization 2.4965212 augmentation part 200.0585659 magnetization 2.2317771 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.652238 electrons x Angstroem Tr[quadrupol] -14426.476084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012446 eV added-field ion interaction -19.346611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18538E+00 rms(broyden)= 0.18538E+00 rms(prec ) = 0.21336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 21.1638 2.1576 2.1576 2.0721 2.0721 1.3858 1.3858 1.3954 0.7390 0.7390 0.8088 0.8088 0.6083 0.6083 0.6201 0.3578 0.3578 0.4115 0.3806 0.1335 0.3060 0.2910 0.2485 0.2376 0.2225 0.2073 0.1892 0.1809 0.1653 0.1696 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.29316832 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401048.97010529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32222044 PAW double counting = 61789.12849676 -60167.45282796 entropy T*S EENTRO = 0.00397050 eigenvalues EBANDS = -2269.98963511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72614070 eV energy without entropy = -416.73011119 energy(sigma->0) = -416.72746420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10374 total energy-change (2. order) :-0.6213999E-01 (-0.8430751E-03) number of electron 674.0000009 magnetization 1.8871300 augmentation part 200.0873134 magnetization 1.6729238 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.600325 electrons x Angstroem Tr[quadrupol] -14425.218761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010543 eV added-field ion interaction -32.135941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16300E+00 rms(broyden)= 0.16300E+00 rms(prec ) = 0.19760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 22.1843 2.3371 2.3371 1.8334 1.8334 1.5396 1.5396 1.4366 0.8857 0.8857 0.7386 0.7386 0.6607 0.6607 0.5672 0.5383 0.3578 0.3578 0.3867 0.3566 0.3004 0.2882 0.1335 0.2484 0.2361 0.2225 0.2073 0.1892 0.1809 0.1711 0.1652 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.50574100 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401028.62271602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14755700 PAW double counting = 61801.44840413 -60179.90305399 entropy T*S EENTRO = 0.00325403 eigenvalues EBANDS = -2277.30603848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78828069 eV energy without entropy = -416.79153472 energy(sigma->0) = -416.78936537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10574 total energy-change (2. order) : 0.7200332E-02 (-0.7358606E-03) number of electron 674.0000009 magnetization 1.5298095 augmentation part 200.1162509 magnetization 1.4265608 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.558314 electrons x Angstroem Tr[quadrupol] -14424.434415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009119 eV added-field ion interaction -34.884454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14243E+00 rms(broyden)= 0.14243E+00 rms(prec ) = 0.17782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 22.5102 2.4301 2.4301 1.8401 1.8401 1.5216 1.5216 1.5023 0.9187 0.9187 0.7383 0.7383 0.6788 0.6788 0.5676 0.4721 0.4721 0.3578 0.3578 0.3680 0.1335 0.3298 0.2903 0.2903 0.2448 0.2225 0.2315 0.2073 0.1892 0.1809 0.1708 0.1654 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.75865202 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -401009.13346407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03793837 PAW double counting = 61804.27462289 -60182.80772849 entropy T*S EENTRO = 0.00271941 eigenvalues EBANDS = -2293.85239213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78108036 eV energy without entropy = -416.78379977 energy(sigma->0) = -416.78198683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10580 total energy-change (2. order) :-0.2225212E-01 (-0.4744356E-03) number of electron 674.0000009 magnetization 1.4412879 augmentation part 200.1335360 magnetization 1.3934720 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.527988 electrons x Angstroem Tr[quadrupol] -14423.814199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008156 eV added-field ion interaction -34.564923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12220E+00 rms(broyden)= 0.12220E+00 rms(prec ) = 0.15108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 22.5033 2.4774 2.4774 1.8383 1.8383 1.5888 1.5128 1.5128 0.9625 0.9625 0.7382 0.7382 0.7009 0.7009 0.6030 0.5603 0.5603 0.3578 0.3578 0.3779 0.3779 0.3019 0.2904 0.1335 0.2462 0.2375 0.2224 0.2073 0.2165 0.1892 0.1809 0.1706 0.1676 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.07914726 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400992.95795332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92889826 PAW double counting = 61806.00942382 -60184.57823560 entropy T*S EENTRO = 0.00270391 eigenvalues EBANDS = -2310.22588846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80333248 eV energy without entropy = -416.80603639 energy(sigma->0) = -416.80423378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.8812293E-01 (-0.4858984E-03) number of electron 674.0000009 magnetization 1.6753327 augmentation part 200.1438863 magnetization 1.6195308 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.492502 electrons x Angstroem Tr[quadrupol] -14423.111501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007096 eV added-field ion interaction -32.241823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10170E+00 rms(broyden)= 0.10169E+00 rms(prec ) = 0.12067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 22.3079 2.6187 2.6187 1.8093 1.8093 1.8670 1.4938 1.4938 1.0875 1.0875 0.7387 0.7387 0.7565 0.7565 0.6337 0.6165 0.6165 0.3578 0.3578 0.4342 0.3760 0.3311 0.1335 0.2906 0.2906 0.2457 0.2352 0.2225 0.2073 0.1892 0.1809 0.1766 0.1702 0.1653 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.40330655 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400975.00554324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76805107 PAW double counting = 61810.06226067 -60188.64658007 entropy T*S EENTRO = 0.00168908 eigenvalues EBANDS = -2330.41321112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89145542 eV energy without entropy = -416.89314449 energy(sigma->0) = -416.89201844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12484 total energy-change (2. order) :-0.1485237E+00 (-0.1333320E-02) number of electron 674.0000009 magnetization 1.6014536 augmentation part 200.1527903 magnetization 1.4427940 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.415834 electrons x Angstroem Tr[quadrupol] -14421.705767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005059 eV added-field ion interaction -24.741325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69777E-01 rms(broyden)= 0.69775E-01 rms(prec ) = 0.73010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 22.3829 2.6743 2.6743 2.4647 1.8707 1.8707 1.4946 1.4946 1.1072 1.1072 0.7387 0.7387 0.7995 0.7995 0.6239 0.6239 0.5864 0.5864 0.3578 0.3578 0.3938 0.3713 0.1335 0.3131 0.2856 0.2856 0.2446 0.2353 0.2225 0.2073 0.1892 0.1809 0.1730 0.1698 0.1653 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.90584132 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400939.01623692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51219299 PAW double counting = 61819.25304210 -60197.82753377 entropy T*S EENTRO = 0.00157954 eigenvalues EBANDS = -2373.80743606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03997916 eV energy without entropy = -417.04155870 energy(sigma->0) = -417.04050567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11966 total energy-change (2. order) :-0.8234100E-01 (-0.8688492E-03) number of electron 674.0000009 magnetization 1.3811468 augmentation part 200.1711061 magnetization 1.1906987 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.339779 electrons x Angstroem Tr[quadrupol] -14420.393883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003377 eV added-field ion interaction -18.188643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55817E-01 rms(broyden)= 0.55814E-01 rms(prec ) = 0.57989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 22.5058 3.2780 2.5491 2.5491 1.9052 1.9052 1.5142 1.5142 1.1197 1.1197 0.7386 0.7386 0.8179 0.8179 0.6211 0.6211 0.6360 0.6360 0.5164 0.3578 0.3578 0.3713 0.3637 0.1335 0.3077 0.2890 0.2782 0.2446 0.2225 0.2349 0.2073 0.1892 0.1809 0.1726 0.1698 0.1653 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.46020534 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400903.94364756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32703819 PAW double counting = 61820.29579004 -60198.85156964 entropy T*S EENTRO = 0.00158557 eigenvalues EBANDS = -2415.35029374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12232016 eV energy without entropy = -417.12390573 energy(sigma->0) = -417.12284869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11202 total energy-change (2. order) :-0.6922461E-01 (-0.4530236E-03) number of electron 674.0000009 magnetization 1.2565625 augmentation part 200.1919283 magnetization 1.0802159 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.288747 electrons x Angstroem Tr[quadrupol] -14419.512074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002439 eV added-field ion interaction -13.733870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51201E-01 rms(broyden)= 0.51199E-01 rms(prec ) = 0.56577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 22.4148 4.7614 2.5005 2.5005 1.9285 1.9285 1.4689 1.4689 1.2103 1.0812 1.0812 0.7386 0.7386 0.7113 0.7113 0.6961 0.6961 0.6086 0.6086 0.3578 0.3578 0.3869 0.3705 0.1335 0.3210 0.2932 0.2900 0.2625 0.2447 0.2225 0.2348 0.2073 0.1892 0.1809 0.1725 0.1698 0.1654 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.91591675 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400880.16422851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18755841 PAW double counting = 61819.20587660 -60197.78231589 entropy T*S EENTRO = 0.00157861 eigenvalues EBANDS = -2443.49450240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19154478 eV energy without entropy = -417.19312339 energy(sigma->0) = -417.19207098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12287 total energy-change (2. order) :-0.4558057E-01 (-0.9645730E-03) number of electron 674.0000009 magnetization 1.1851644 augmentation part 200.2146873 magnetization 0.9928849 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.205482 electrons x Angstroem Tr[quadrupol] -14418.005588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001235 eV added-field ion interaction -8.547322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67746E-01 rms(broyden)= 0.67744E-01 rms(prec ) = 0.82155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 22.2893 5.9040 2.4301 2.4301 1.9523 1.9523 1.4066 1.4066 1.2427 1.2029 1.2029 0.7386 0.7386 0.7801 0.7801 0.6813 0.6813 0.6045 0.6045 0.3578 0.3578 0.4464 0.3802 0.3690 0.1335 0.3111 0.2879 0.2879 0.2521 0.2451 0.2225 0.2073 0.2347 0.1892 0.1809 0.1726 0.1698 0.1654 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.10366859 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400845.23824942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05405303 PAW double counting = 61828.16491251 -60206.83534102 entropy T*S EENTRO = 0.00143430 eigenvalues EBANDS = -2483.42617499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23712535 eV energy without entropy = -417.23855965 energy(sigma->0) = -417.23760345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11440 total energy-change (2. order) :-0.4250432E-01 (-0.4661667E-03) number of electron 674.0000009 magnetization 0.8392554 augmentation part 200.2243668 magnetization 0.6359143 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.147959 electrons x Angstroem Tr[quadrupol] -14416.992832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000640 eV added-field ion interaction -4.830202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79931E-01 rms(broyden)= 0.79930E-01 rms(prec ) = 0.98652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4171 22.3631 7.4211 2.2635 2.2635 1.9858 1.9858 1.3937 1.3937 1.4360 1.4360 1.2498 0.8873 0.8873 0.7386 0.7386 0.6822 0.6822 0.6347 0.6347 0.5633 0.3578 0.3578 0.4020 0.3698 0.3469 0.1335 0.3054 0.2893 0.2835 0.2446 0.2446 0.2225 0.2346 0.2073 0.1892 0.1809 0.1726 0.1698 0.1654 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.82138304 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400822.14566699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96867296 PAW double counting = 61840.05847210 -60218.82451986 entropy T*S EENTRO = 0.00095835 eigenvalues EBANDS = -2510.09750091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27962967 eV energy without entropy = -417.28058802 energy(sigma->0) = -417.27994912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11182 total energy-change (2. order) :-0.1180894E+00 (-0.3562826E-03) number of electron 674.0000009 magnetization 0.3128938 augmentation part 200.2290067 magnetization 0.1690145 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.110582 electrons x Angstroem Tr[quadrupol] -14416.279085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000358 eV added-field ion interaction -3.280082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71029E-01 rms(broyden)= 0.71029E-01 rms(prec ) = 0.85672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 22.9679 8.2776 2.3261 2.3261 1.9700 1.9700 1.8722 1.4693 1.4693 1.2304 1.2304 0.9557 0.9557 0.7386 0.7386 0.7115 0.7115 0.6262 0.6262 0.5815 0.5203 0.3578 0.3578 0.3820 0.3707 0.1335 0.3318 0.3020 0.2883 0.2791 0.2073 0.2225 0.2435 0.2429 0.2348 0.1892 0.1809 0.1726 0.1698 0.1654 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.37178571 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400806.77296274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83108012 PAW double counting = 61850.43631038 -60229.30206745 entropy T*S EENTRO = 0.00058550 eigenvalues EBANDS = -2526.90102220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39771906 eV energy without entropy = -417.39830455 energy(sigma->0) = -417.39791422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11203 total energy-change (2. order) :-0.7256527E-01 (-0.3101142E-03) number of electron 674.0000009 magnetization -0.0871618 augmentation part 200.2337284 magnetization -0.1243771 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.109639 electrons x Angstroem Tr[quadrupol] -14416.139733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000352 eV added-field ion interaction -2.924972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49605E-01 rms(broyden)= 0.49604E-01 rms(prec ) = 0.56656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 23.3751 8.2360 2.4332 2.4332 1.9547 1.9547 1.9738 1.4812 1.4812 1.2701 1.2701 1.0218 1.0218 0.7386 0.7386 0.7356 0.7356 0.6262 0.6262 0.6058 0.5649 0.3578 0.3578 0.4115 0.3706 0.3706 0.1335 0.3096 0.2963 0.2874 0.2716 0.2073 0.2225 0.2439 0.2345 0.2402 0.1892 0.1809 0.1726 0.1698 0.1654 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.72690184 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400803.06127003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75732538 PAW double counting = 61848.76396619 -60227.66036913 entropy T*S EENTRO = 0.00046609 eigenvalues EBANDS = -2530.93587631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47028433 eV energy without entropy = -417.47075042 energy(sigma->0) = -417.47043969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11433 total energy-change (2. order) :-0.3385861E-01 (-0.3140229E-03) number of electron 674.0000009 magnetization -0.1289169 augmentation part 200.2332042 magnetization -0.0807564 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.126473 electrons x Angstroem Tr[quadrupol] -14416.296238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000468 eV added-field ion interaction -3.751415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33650E-01 rms(broyden)= 0.33649E-01 rms(prec ) = 0.35571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 23.3238 8.4852 2.4671 2.3480 2.3480 1.9650 1.9650 1.5016 1.5016 1.2145 1.2145 1.1141 1.1141 0.7386 0.7386 0.7517 0.7517 0.6239 0.6239 0.6134 0.6134 0.5956 0.3578 0.3578 0.3893 0.3731 0.3497 0.1335 0.3070 0.2894 0.2894 0.2642 0.2073 0.2225 0.2446 0.2345 0.2388 0.1892 0.1809 0.1726 0.1698 0.1654 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.90034267 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400807.18837781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73646131 PAW double counting = 61842.81332369 -60221.69266603 entropy T*S EENTRO = 0.00092030 eigenvalues EBANDS = -2526.01271871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50414294 eV energy without entropy = -417.50506324 energy(sigma->0) = -417.50444971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10938 total energy-change (2. order) :-0.3170062E-01 (-0.1645378E-03) number of electron 674.0000009 magnetization -0.0470413 augmentation part 200.2279957 magnetization 0.0086523 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.136001 electrons x Angstroem Tr[quadrupol] -14416.308498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction -4.034032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28771E-01 rms(broyden)= 0.28771E-01 rms(prec ) = 0.30906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4445 23.1561 9.0640 2.7906 2.3172 2.3172 1.9767 1.9767 1.5730 1.5730 1.3280 1.3280 1.1276 1.1276 0.7386 0.7386 0.7815 0.7815 0.6538 0.6538 0.6647 0.6647 0.5892 0.3578 0.3578 0.4076 0.3681 0.3681 0.1335 0.3260 0.2996 0.2905 0.2813 0.2073 0.2552 0.2225 0.2445 0.2343 0.2379 0.1892 0.1809 0.1726 0.1698 0.1654 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61765262 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400809.01740202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71983416 PAW double counting = 61842.82806248 -60221.69537306 entropy T*S EENTRO = 0.00080281 eigenvalues EBANDS = -2523.92799219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53584356 eV energy without entropy = -417.53664637 energy(sigma->0) = -417.53611116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11443 total energy-change (2. order) :-0.4237719E-01 (-0.1825405E-03) number of electron 674.0000009 magnetization -0.1030639 augmentation part 200.2197233 magnetization -0.0689995 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.144740 electrons x Angstroem Tr[quadrupol] -14416.251469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000613 eV added-field ion interaction -4.293268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23428E-01 rms(broyden)= 0.23428E-01 rms(prec ) = 0.25548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 23.4111 7.3893 2.9449 2.0988 2.0988 2.0611 1.4860 1.4860 1.3756 1.3756 0.8502 0.8502 0.6622 0.6622 0.6916 0.6916 0.6262 0.6262 0.5948 0.4140 0.4140 0.3825 0.3647 0.3647 0.1400 0.1653 0.1664 0.1693 0.1723 0.1831 0.1896 0.3120 0.2934 0.2888 0.2760 0.2194 0.2344 0.2365 0.2477 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.35834451 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400809.97706667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69332756 PAW double counting = 61844.88974683 -60223.74457979 entropy T*S EENTRO = 0.00083888 eigenvalues EBANDS = -2522.73740370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57822074 eV energy without entropy = -417.57905962 energy(sigma->0) = -417.57850037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11880 total energy-change (2. order) : 0.2816004E-01 (-0.1862706E-03) number of electron 674.0000009 magnetization -0.0449293 augmentation part 200.2096812 magnetization 0.0043500 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.190233 electrons x Angstroem Tr[quadrupol] -14416.794645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001059 eV added-field ion interaction -6.210247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14151E-01 rms(broyden)= 0.14148E-01 rms(prec ) = 0.16388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4482 23.3132 8.6018 2.9563 2.1123 2.1123 1.7710 1.5808 1.5808 1.3926 1.3926 1.1613 0.7862 0.7862 0.7246 0.7246 0.6446 0.6446 0.6439 0.5161 0.5161 0.4140 0.3699 0.3699 0.3772 0.1444 0.3478 0.1653 0.1667 0.1691 0.1723 0.1831 0.1894 0.3120 0.2927 0.2889 0.2740 0.2194 0.2345 0.2345 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.44091994 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400824.46795910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76586494 PAW double counting = 61834.07887229 -60212.85334225 entropy T*S EENTRO = 0.00122882 eigenvalues EBANDS = -2506.45421699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55006071 eV energy without entropy = -417.55128953 energy(sigma->0) = -417.55047031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11020 total energy-change (2. order) :-0.4331426E-01 (-0.7851535E-04) number of electron 674.0000009 magnetization 0.0125340 augmentation part 200.2061357 magnetization 0.0414393 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.194652 electrons x Angstroem Tr[quadrupol] -14416.676050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001108 eV added-field ion interaction -6.354510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78132E-02 rms(broyden)= 0.78123E-02 rms(prec ) = 0.83817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 23.1993 9.9925 2.9614 2.1186 2.1186 1.7275 1.7275 1.5526 1.5526 1.3878 1.3878 0.9804 0.8258 0.7656 0.7656 0.6372 0.6372 0.6415 0.5711 0.5711 0.4032 0.3845 0.3845 0.3672 0.3672 0.1440 0.1653 0.1667 0.1691 0.1723 0.1831 0.1894 0.3249 0.3091 0.2889 0.2889 0.2731 0.2195 0.2349 0.2349 0.2450 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.29660715 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400823.16517675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72534872 PAW double counting = 61833.12666904 -60211.87978448 entropy T*S EENTRO = 0.00123800 eigenvalues EBANDS = -2507.63684829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59337497 eV energy without entropy = -417.59461296 energy(sigma->0) = -417.59378763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10956 total energy-change (2. order) :-0.4401413E-01 (-0.4815469E-04) number of electron 674.0000009 magnetization 0.0237494 augmentation part 200.2025610 magnetization 0.0341990 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.197404 electrons x Angstroem Tr[quadrupol] -14416.234311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001140 eV added-field ion interaction -13.512091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54852E-02 rms(broyden)= 0.54848E-02 rms(prec ) = 0.60434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 23.1698 10.6625 2.9227 2.1235 2.1235 2.0253 1.8560 1.8560 1.3834 1.3834 1.2013 1.2013 0.8198 0.7887 0.7887 0.6392 0.6392 0.6436 0.5806 0.5806 0.4750 0.3949 0.3949 0.3876 0.3667 0.3667 0.1476 0.1653 0.1669 0.1688 0.1722 0.1831 0.1895 0.3162 0.3055 0.2886 0.2886 0.2721 0.2193 0.2347 0.2347 0.2444 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.13899427 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400822.81972278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68396280 PAW double counting = 61832.71283709 -60211.45166256 entropy T*S EENTRO = 0.00118968 eigenvalues EBANDS = -2500.84155923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63738910 eV energy without entropy = -417.63857878 energy(sigma->0) = -417.63778566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9842 total energy-change (2. order) :-0.2007110E-01 (-0.1545252E-04) number of electron 674.0000009 magnetization 0.0270517 augmentation part 200.2015116 magnetization 0.0314064 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.207043 electrons x Angstroem Tr[quadrupol] -14416.436547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001254 eV added-field ion interaction -10.465434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66047E-02 rms(broyden)= 0.66040E-02 rms(prec ) = 0.88953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4788 23.1391 11.0968 2.8946 2.1208 2.1208 2.2071 1.9690 1.9690 1.4005 1.4005 1.2601 1.2601 0.7718 0.7718 0.8043 0.7468 0.6283 0.6283 0.6183 0.5629 0.5629 0.4252 0.4026 0.3719 0.3719 0.3786 0.1481 0.3506 0.1653 0.1670 0.1688 0.1722 0.1830 0.1895 0.3131 0.2193 0.2347 0.2347 0.2451 0.2444 0.3023 0.2716 0.2856 0.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.18553753 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400823.73327482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66453042 PAW double counting = 61832.02187896 -60210.75525723 entropy T*S EENTRO = 0.00114728 eigenvalues EBANDS = -2502.98059399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65746020 eV energy without entropy = -417.65860748 energy(sigma->0) = -417.65784262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9026 total energy-change (2. order) :-0.8870603E-02 (-0.7902210E-05) number of electron 674.0000009 magnetization -0.0041854 augmentation part 200.2016380 magnetization -0.0035828 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.215952 electrons x Angstroem Tr[quadrupol] -14416.580538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001364 eV added-field ion interaction -8.982824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73333E-02 rms(broyden)= 0.73330E-02 rms(prec ) = 0.10561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 19.4686 8.4490 2.1486 2.1486 2.3359 2.3359 1.8993 1.6613 1.0940 1.0940 1.0823 0.8703 0.6352 0.6352 0.6877 0.6877 0.6132 0.5742 0.5742 0.4641 0.3969 0.3774 0.3610 0.3244 0.1567 0.1652 0.1694 0.1694 0.1727 0.1894 0.2061 0.3095 0.2923 0.2880 0.2832 0.2721 0.2450 0.2450 0.2354 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.66803666 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400825.09087796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65697732 PAW double counting = 61831.32464546 -60210.05621125 entropy T*S EENTRO = 0.00115708 eigenvalues EBANDS = -2503.10862975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66633080 eV energy without entropy = -417.66748788 energy(sigma->0) = -417.66671650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8128 total energy-change (2. order) :-0.5927850E-03 (-0.3830669E-05) number of electron 674.0000009 magnetization -0.0193349 augmentation part 200.2027257 magnetization -0.0131383 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.221182 electrons x Angstroem Tr[quadrupol] -14416.698638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001431 eV added-field ion interaction -8.540457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31862E-02 rms(broyden)= 0.31856E-02 rms(prec ) = 0.40430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 19.4687 9.1775 2.5186 2.5186 2.1037 2.1037 2.0189 1.6875 1.1257 1.1257 1.1519 0.9446 0.6699 0.6699 0.6796 0.6796 0.6180 0.6180 0.5842 0.4851 0.4851 0.1310 0.3892 0.3769 0.3605 0.1652 0.1679 0.1679 0.1725 0.1903 0.2060 0.3229 0.3091 0.2889 0.2866 0.2734 0.2595 0.2333 0.2357 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.11033769 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400826.74021187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65843012 PAW double counting = 61830.62964061 -60209.36251640 entropy T*S EENTRO = 0.00120760 eigenvalues EBANDS = -2501.90238299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66692359 eV energy without entropy = -417.66813119 energy(sigma->0) = -417.66732612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7949 total energy-change (2. order) :-0.2987235E-02 (-0.3849066E-05) number of electron 674.0000009 magnetization -0.0198651 augmentation part 200.2029230 magnetization -0.0121095 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.226438 electrons x Angstroem Tr[quadrupol] -14416.368884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001500 eV added-field ion interaction -16.175091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28590E-02 rms(broyden)= 0.28586E-02 rms(prec ) = 0.30939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 19.5356 9.7779 2.5962 2.5962 2.1371 2.1371 2.0189 1.6667 1.3020 1.1077 1.1077 0.9904 0.7674 0.6887 0.6887 0.6260 0.6260 0.5715 0.5715 0.5916 0.5847 0.1067 0.3925 0.3874 0.3630 0.3630 0.1653 0.1676 0.1676 0.1724 0.1900 0.2058 0.3167 0.3075 0.2862 0.2880 0.2723 0.2332 0.2357 0.2500 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.47563420 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400827.84702702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65706514 PAW double counting = 61830.22587839 -60208.95906322 entropy T*S EENTRO = 0.00124431 eigenvalues EBANDS = -2493.16221427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66991082 eV energy without entropy = -417.67115513 energy(sigma->0) = -417.67032559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7371 total energy-change (2. order) :-0.1111205E-02 (-0.2257252E-05) number of electron 674.0000009 magnetization -0.0086025 augmentation part 200.2028259 magnetization -0.0013939 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.230303 electrons x Angstroem Tr[quadrupol] -14416.252662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001552 eV added-field ion interaction -19.199661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19349E-02 rms(broyden)= 0.19346E-02 rms(prec ) = 0.20399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 19.5968 10.2285 2.8453 2.5743 2.1581 2.1581 2.0696 1.6880 1.4997 1.0643 1.0643 1.0541 0.9270 0.6461 0.6461 0.6443 0.6443 0.5989 0.5989 0.5854 0.5854 0.5251 0.1149 0.3941 0.3699 0.3699 0.1653 0.1676 0.1676 0.1724 0.1900 0.2056 0.3364 0.3138 0.2997 0.2892 0.2878 0.2720 0.2331 0.2357 0.2480 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.45101263 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400828.59567021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65789861 PAW double counting = 61829.98604371 -60208.71768408 entropy T*S EENTRO = 0.00125058 eigenvalues EBANDS = -2489.39244491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67102203 eV energy without entropy = -417.67227260 energy(sigma->0) = -417.67143889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7043 total energy-change (2. order) :-0.7305295E-03 (-0.1734769E-05) number of electron 674.0000009 magnetization 0.0038653 augmentation part 200.2023682 magnetization 0.0081300 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.233445 electrons x Angstroem Tr[quadrupol] -14416.382469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001594 eV added-field ion interaction -17.372091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10697E-02 rms(broyden)= 0.10692E-02 rms(prec ) = 0.11674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 19.5758 10.7200 3.2937 2.4680 2.1024 2.1024 2.1418 1.7789 1.4159 1.1521 1.1521 1.1271 0.9927 0.6687 0.6687 0.7331 0.6545 0.6545 0.5992 0.5992 0.5723 0.5723 0.4336 0.1183 0.3868 0.3756 0.3622 0.1653 0.1676 0.1676 0.1725 0.1900 0.2056 0.3256 0.3127 0.2969 0.2882 0.2841 0.2718 0.2334 0.2357 0.2459 0.2459 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.27854038 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400829.44801941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65941152 PAW double counting = 61829.86290948 -60208.59203690 entropy T*S EENTRO = 0.00125099 eigenvalues EBANDS = -2490.37238026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67175256 eV energy without entropy = -417.67300355 energy(sigma->0) = -417.67216955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6734 total energy-change (2. order) :-0.5547193E-03 (-0.1061052E-05) number of electron 674.0000009 magnetization 0.0056211 augmentation part 200.2019797 magnetization 0.0066528 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.235800 electrons x Angstroem Tr[quadrupol] -14416.479161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001627 eV added-field ion interaction -16.140303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88587E-03 rms(broyden)= 0.88528E-03 rms(prec ) = 0.10621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2190 12.4029 8.9299 3.1986 2.0993 2.0993 2.0866 1.8357 1.2953 1.2953 1.1359 1.1359 0.9589 0.9127 0.6590 0.6590 0.5891 0.5891 0.6006 0.5836 0.5406 0.0840 0.4030 0.3818 0.3818 0.3552 0.1916 0.1652 0.1723 0.1670 0.1684 0.3141 0.3141 0.2901 0.2901 0.2721 0.2329 0.2360 0.2461 0.2461 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.51029564 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400830.21433902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66071387 PAW double counting = 61829.85672646 -60208.58403237 entropy T*S EENTRO = 0.00125194 eigenvalues EBANDS = -2490.84149544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67230728 eV energy without entropy = -417.67355921 energy(sigma->0) = -417.67272459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5813 total energy-change (2. order) :-0.3013152E-03 (-0.4069692E-06) number of electron 674.0000009 magnetization 0.0017901 augmentation part 200.2018308 magnetization 0.0020311 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.236511 electrons x Angstroem Tr[quadrupol] -14416.484864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001636 eV added-field ion interaction -16.188943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60621E-03 rms(broyden)= 0.60543E-03 rms(prec ) = 0.68204E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2222 12.4864 9.0457 3.3520 2.2848 2.2848 2.0504 1.8339 1.3221 1.3221 1.2049 1.2049 0.9497 0.9497 0.6425 0.6425 0.6066 0.6066 0.6156 0.6156 0.5498 0.0881 0.4291 0.4025 0.3739 0.3739 0.3425 0.1914 0.1652 0.1670 0.1685 0.1723 0.3152 0.3043 0.2884 0.2796 0.2723 0.2333 0.2357 0.2461 0.2461 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.46164561 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400830.40814529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66103248 PAW double counting = 61829.85992778 -60208.58615938 entropy T*S EENTRO = 0.00125018 eigenvalues EBANDS = -2490.60073161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67260859 eV energy without entropy = -417.67385877 energy(sigma->0) = -417.67302532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4630 total energy-change (2. order) :-0.3319683E-03 (-0.2768869E-06) number of electron 674.0000009 magnetization 0.0019561 augmentation part 200.2019449 magnetization 0.0028098 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.237246 electrons x Angstroem Tr[quadrupol] -14416.491152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001647 eV added-field ion interaction -16.239276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44093E-03 rms(broyden)= 0.43989E-03 rms(prec ) = 0.53932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2254 12.6403 9.0580 3.4555 2.3181 2.3181 2.1380 1.8244 1.3798 1.3798 1.3364 1.3364 0.9520 0.9520 0.7067 0.6333 0.6333 0.6126 0.6126 0.6210 0.5495 0.5495 0.0973 0.4022 0.3828 0.3828 0.3583 0.1909 0.1652 0.1667 0.1722 0.1689 0.3195 0.3140 0.3004 0.2881 0.2746 0.2718 0.2334 0.2356 0.2459 0.2459 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.41130290 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400830.57864430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66085202 PAW double counting = 61829.82881794 -60208.55525723 entropy T*S EENTRO = 0.00125103 eigenvalues EBANDS = -2490.37983457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67294056 eV energy without entropy = -417.67419159 energy(sigma->0) = -417.67335757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3791 total energy-change (2. order) :-0.1809322E-03 (-0.1283185E-06) number of electron 674.0000009 magnetization -0.0010852 augmentation part 200.2019823 magnetization -0.0006942 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.237758 electrons x Angstroem Tr[quadrupol] -14416.497324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001654 eV added-field ion interaction -16.274276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42691E-03 rms(broyden)= 0.42585E-03 rms(prec ) = 0.57980E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 13.2721 9.5136 3.6138 2.3573 2.3573 2.1480 1.7934 1.3457 1.3457 1.5031 1.5031 0.9688 0.9504 0.8672 0.6360 0.6360 0.6323 0.6323 0.6429 0.6231 0.5554 0.4669 0.1003 0.4027 0.3905 0.3722 0.3574 0.1899 0.1722 0.1652 0.1667 0.1689 0.3155 0.3155 0.2973 0.2890 0.2690 0.2722 0.2334 0.2356 0.2457 0.2457 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.37629609 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400830.74775458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66092345 PAW double counting = 61829.80218921 -60208.52851427 entropy T*S EENTRO = 0.00124919 eigenvalues EBANDS = -2490.17608222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67312149 eV energy without entropy = -417.67437068 energy(sigma->0) = -417.67353789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4019 total energy-change (2. order) :-0.1433553E-03 (-0.9958646E-07) number of electron 674.0000009 magnetization -0.0033403 augmentation part 200.2020804 magnetization -0.0025735 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.238432 electrons x Angstroem Tr[quadrupol] -14416.469347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001663 eV added-field ion interaction -17.031837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42707E-03 rms(broyden)= 0.42600E-03 rms(prec ) = 0.57586E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2590 13.4110 9.6627 3.8327 2.4603 2.4603 2.0563 1.8939 1.7954 1.3334 1.3334 1.2674 1.2674 0.9472 0.9472 0.6302 0.6302 0.6199 0.6199 0.6677 0.6453 0.5453 0.5318 0.0993 0.4075 0.4075 0.3856 0.3612 0.3534 0.1899 0.1723 0.1653 0.1666 0.1690 0.3175 0.3128 0.2973 0.2890 0.2328 0.2358 0.2458 0.2458 0.2416 0.2688 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.61872521 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400830.93916461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66092265 PAW double counting = 61829.74629443 -60208.47280585 entropy T*S EENTRO = 0.00125093 eigenvalues EBANDS = -2489.22705926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67326485 eV energy without entropy = -417.67451578 energy(sigma->0) = -417.67368182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3736 total energy-change (2. order) :-0.1051315E-03 (-0.7312166E-07) number of electron 674.0000009 magnetization -0.0011561 augmentation part 200.2021449 magnetization 0.0000005 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.239058 electrons x Angstroem Tr[quadrupol] -14416.441335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001672 eV added-field ion interaction -17.789779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32235E-03 rms(broyden)= 0.32094E-03 rms(prec ) = 0.38589E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2032 11.7013 6.4631 4.3361 2.4647 2.4647 1.7638 1.7638 1.5806 1.1976 1.1976 1.1664 1.0644 0.9494 0.6393 0.6393 0.7859 0.7470 0.6585 0.5927 0.5927 0.0857 0.4430 0.3870 0.3870 0.1727 0.1727 0.1654 0.1664 0.3513 0.3238 0.3183 0.3123 0.2997 0.2789 0.2724 0.2676 0.2297 0.2455 0.2370 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.86077488 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400831.13727119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66105544 PAW double counting = 61829.71606474 -60208.44283984 entropy T*S EENTRO = 0.00125327 eigenvalues EBANDS = -2488.27097893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67336998 eV energy without entropy = -417.67462325 energy(sigma->0) = -417.67378774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3142 total energy-change (2. order) :-0.4824968E-04 (-0.4841756E-07) number of electron 674.0000009 magnetization -0.0015524 augmentation part 200.2020672 magnetization -0.0009409 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.239566 electrons x Angstroem Tr[quadrupol] -14416.449396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001679 eV added-field ion interaction -17.827621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16349E-03 rms(broyden)= 0.16068E-03 rms(prec ) = 0.17777E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2141 11.7446 5.8749 5.1953 2.9888 2.2983 1.8741 1.8741 1.5535 1.3360 1.3360 1.0989 1.0989 0.9277 0.6459 0.6459 0.8277 0.7372 0.6499 0.6499 0.5685 0.5153 0.0914 0.4440 0.3855 0.3855 0.1726 0.1726 0.1653 0.1664 0.3513 0.3198 0.3126 0.3003 0.2985 0.2298 0.2780 0.2689 0.2689 0.2370 0.2456 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.82292565 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400831.36110770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66153858 PAW double counting = 61829.76236058 -60208.48920841 entropy T*S EENTRO = 0.00125319 eigenvalues EBANDS = -2488.00975176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67341823 eV energy without entropy = -417.67467142 energy(sigma->0) = -417.67383596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2785 total energy-change (2. order) :-0.4370254E-04 (-0.2517391E-07) number of electron 674.0000009 magnetization -0.0001399 augmentation part 200.2020580 magnetization 0.0004962 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.239689 electrons x Angstroem Tr[quadrupol] -14416.451047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001681 eV added-field ion interaction -17.836786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14844E-03 rms(broyden)= 0.14537E-03 rms(prec ) = 0.15794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2453 11.7191 6.4092 6.4092 3.0092 2.2698 1.9472 1.9472 1.5585 1.3927 1.3927 1.1028 1.1028 0.9301 0.6463 0.6463 0.8370 0.7478 0.7478 0.6667 0.5856 0.5856 0.0941 0.4458 0.1717 0.1717 0.1653 0.1664 0.3882 0.3840 0.3508 0.3440 0.3159 0.3123 0.2979 0.2280 0.2369 0.2377 0.2456 0.2864 0.2765 0.2669 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.81375902 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400831.41359800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66156187 PAW double counting = 61829.76788795 -60208.49481015 entropy T*S EENTRO = 0.00125313 eigenvalues EBANDS = -2487.94808740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67346193 eV energy without entropy = -417.67471506 energy(sigma->0) = -417.67387964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3386 total energy-change (2. order) :-0.2588763E-04 (-0.5148447E-07) number of electron 674.0000009 magnetization -0.0001860 augmentation part 200.2020289 magnetization 0.0000978 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.239058 electrons x Angstroem Tr[quadrupol] -14416.925505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001672 eV added-field ion interaction -8.517439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79515E-03 rms(broyden)= 0.79454E-03 rms(prec ) = 0.11624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2421 11.8368 6.4080 6.4080 3.0506 2.2508 2.0005 2.0005 1.5377 1.4283 1.4283 1.3231 1.0615 0.9930 0.0266 0.6404 0.6404 0.8656 0.7677 0.7677 0.6666 0.6280 0.5938 0.5938 0.4211 0.1717 0.1717 0.1653 0.1663 0.3892 0.3755 0.3515 0.3356 0.3158 0.3116 0.2227 0.2978 0.2346 0.2373 0.2444 0.2565 0.2684 0.2785 0.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.13311496 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400831.51156378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66178198 PAW double counting = 61829.77299199 -60208.49992307 entropy T*S EENTRO = 0.00125720 eigenvalues EBANDS = -2497.16971873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67348782 eV energy without entropy = -417.67474502 energy(sigma->0) = -417.67390688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.1646178E-05 (-0.4477467E-08) number of electron 674.0000009 magnetization -0.0001860 augmentation part 200.2020289 magnetization 0.0000978 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.238821 electrons x Angstroem Tr[quadrupol] -14417.142057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001669 eV added-field ion interaction -4.233668 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.41688885 Ewald energy TEWEN = 350887.98793833 -Hartree energ DENC = -400831.49359340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66172267 PAW double counting = 61829.76330812 -60208.49020372 entropy T*S EENTRO = 0.00125670 eigenvalues EBANDS = -2501.47144032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67348946 eV energy without entropy = -417.67474617 energy(sigma->0) = -417.67390837 -------------------------------------------------------------------------------------------------------- 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 -73.7813 2 -73.7789 3 -73.7863 4 -73.7720 5 -73.7809 6 -73.7580 7 -73.7773 8 -73.7763 9 -73.7664 10 -73.7751 11 -73.7768 12 -73.7799 13 -73.7641 14 -73.7737 15 -73.7756 16 -73.7603 17 -74.2996 18 -74.2928 19 -74.3031 20 -74.2920 21 -74.2948 22 -74.2953 23 -74.2907 24 -74.2753 25 -74.2989 26 -74.3041 27 -74.2903 28 -74.2820 29 -74.3089 30 -74.3035 31 -74.2724 32 -74.3068 33 -74.3094 34 -74.2823 35 -74.3237 36 -74.2996 37 -74.2888 38 -74.2987 39 -74.2952 40 -74.2959 41 -74.2954 42 -74.3117 43 -74.3043 44 -74.2917 45 -74.2887 46 -74.2986 47 -74.3010 48 -74.2887 49 -73.9191 50 -73.7569 51 -73.9821 52 -73.7701 53 -73.7844 54 -73.8000 55 -73.7862 56 -73.8092 57 -73.7677 58 -73.7814 59 -73.7950 60 -73.7946 61 -73.8152 62 -73.7695 63 -73.8177 64 -73.8102 65 -41.2826 66 -41.0245 67 -39.8206 68 -40.2882 69 -77.7115 70 -76.7749 71 -76.6357 72 -76.7174 73 -94.9951 E-fermi : -0.1292 XC(G=0): -5.1582 alpha+bet : -5.3901 Fermi energy: -0.1292302911 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6487 1.00000 2 -22.3379 1.00000 3 -21.1794 1.00000 4 -21.0939 1.00000 5 -10.6706 1.00000 6 -9.9534 1.00000 7 -9.7296 1.00000 8 -9.2684 1.00000 9 -8.3722 1.00000 10 -7.9019 1.00000 11 -7.8931 1.00000 12 -7.8898 1.00000 13 -7.8876 1.00000 14 -7.8858 1.00000 15 -7.8809 1.00000 16 -7.4614 1.00000 17 -7.2574 1.00000 18 -7.2035 1.00000 19 -6.9712 1.00000 20 -6.9621 1.00000 21 -6.9563 1.00000 22 -6.8722 1.00000 23 -6.8229 1.00000 24 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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) -37.65648 E6 (eV) : -19.9041 E8 (eV) : -17.7523 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 386563.40864385749.15841************ -279.20200 129.29599 176.80421 Hartree396788.20250396134.82519************ -145.31056 106.47880 183.12273 E(xc) -2990.53212 -2991.21738 -3010.52030 -0.51345 0.09754 -0.11102 Local ************************801322.81220 401.56248 -230.26187 -360.09789 n-local 306.93972 307.45488 241.93775 -0.66154 -0.53966 -0.72871 augment 3335.75913 3336.69634 3451.87103 0.90861 -0.81654 -0.08393 Kinetic 9848.08923 9853.91655 10183.59355 22.18001 -4.68889 1.07172 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.62581 -39.55786 -26.60862 0.00918 -0.01033 -0.03675 ------------------------------------------------------------------------------------- Total -65.56540 -65.43051 0.10572 -1.02727 -0.44497 -0.05963 in kB -33.96662 -33.89674 0.05477 -0.53218 -0.23052 -0.03089 external pressure = -22.60 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 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0.549E+01 -.230E+01 -.174E-03 0.138E-03 -.959E-02 ----------------------------------------------------------------------------------------------- -.320E+02 0.133E+02 -.237E+01 0.711E-13 0.568E-12 -.293E-10 0.320E+02 -.133E+02 0.188E+00 -.166E-02 -.116E-03 0.219E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05164 6.38764 29.05041 -0.001656 -0.000573 0.004572 9.66688 8.78565 29.04841 -0.001021 0.001054 -0.000843 8.28208 6.38771 29.05168 0.001944 0.003079 0.006666 6.89524 8.78757 29.04595 -0.000167 0.000272 -0.000523 12.43881 3.98505 0.00126 0.002314 0.001053 0.015037 11.05236 1.58608 29.04827 0.000959 0.004217 0.012856 9.66729 3.98550 29.04717 0.001533 0.000732 0.004641 2.73722 1.58705 0.00073 0.004925 0.004454 0.019309 15.21008 8.78845 29.04883 -0.001586 0.001476 -0.004337 13.82343 6.38742 29.05208 -0.003806 -0.003256 0.006427 12.43851 8.78698 29.04776 0.000057 -0.000442 0.001001 5.50988 6.38749 0.00047 0.000180 0.001768 0.001760 8.28240 1.58485 29.04853 0.001415 0.000751 0.008410 6.89579 3.98588 0.00004 -0.002111 -0.000535 -0.003106 5.50927 1.58483 0.00044 -0.006497 -0.000508 0.012546 4.12273 3.98587 29.05082 -0.004156 -0.001772 0.018800 12.43834 7.18315 2.29404 -0.001487 0.000209 -0.026827 11.05466 4.78482 2.29273 -0.003413 -0.000184 -0.019380 9.66744 7.18477 2.29926 0.004258 -0.000995 -0.027078 13.82875 4.78178 2.30454 -0.003342 -0.000999 -0.017011 11.05143 9.58551 2.29364 0.003048 -0.002740 -0.024555 4.12407 2.38946 2.30627 0.007276 -0.004038 0.000326 8.28349 9.58737 2.29058 0.003946 -0.004255 -0.022125 12.45004 2.39007 2.30500 -0.001826 -0.005614 -0.020172 8.28114 4.78530 2.29302 0.009380 -0.008553 -0.038543 6.89660 7.18498 2.29466 0.004313 0.003535 -0.040230 5.50712 4.78305 2.29892 0.007437 -0.000375 -0.043993 15.21016 7.18042 2.29265 -0.004092 0.011248 -0.041082 9.66928 2.38459 2.29461 0.003352 0.002682 -0.022724 13.82473 9.58704 2.29373 -0.001651 0.003019 -0.028512 6.88947 2.38706 2.29519 0.008649 -0.010721 -0.032292 16.59848 9.58787 2.29124 0.004406 0.014077 -0.038167 5.50265 3.18266 4.56283 -0.012267 0.008908 -0.005936 4.12624 5.58132 4.55834 0.003938 -0.007348 -0.003205 2.75646 3.18823 4.58975 -0.002370 0.007838 0.014508 12.43669 5.57901 4.55165 -0.002386 0.003104 -0.011330 6.89930 0.78191 4.54960 -0.007727 0.003632 -0.012532 11.05613 7.98145 4.54978 0.002574 0.000171 -0.015451 4.12376 0.77607 4.55243 -0.003958 -0.002924 -0.003698 13.82820 7.98497 4.54349 0.001925 0.007774 -0.026942 9.66735 5.57655 4.55458 0.005270 -0.004682 -0.017219 8.28550 3.17429 4.54111 0.008918 -0.009083 -0.038857 6.90163 5.58422 4.54576 0.010071 0.022251 -0.055690 11.05784 3.17744 4.54798 0.015462 -0.003697 -0.011180 8.28001 7.98173 4.55041 0.001472 0.011689 -0.022654 1.35295 0.78278 4.54777 0.015066 0.013531 -0.005869 5.50796 7.98846 4.53945 -0.000602 0.027611 -0.048857 9.66955 0.78115 4.55358 0.010145 0.007509 -0.020609 6.91330 3.96842 6.79048 -0.019093 0.010545 -0.024701 5.51441 1.55660 6.84250 -0.018944 -0.001663 0.030920 4.12039 3.99039 6.90165 -0.053518 0.006348 0.086822 8.28780 1.56800 6.85676 0.002036 -0.009987 0.019190 5.52608 6.40434 6.81746 -0.020961 0.025470 -0.002549 15.21223 8.77890 6.84793 0.001787 0.017939 0.022332 13.81246 6.39190 6.82997 -0.003754 0.024709 0.034181 12.44094 8.77447 6.84520 -0.005113 0.005321 0.031099 2.73472 1.55841 6.84747 0.007519 0.019530 0.056265 12.42452 3.97491 6.84750 -0.000078 0.010796 0.050636 11.05370 1.57243 6.84793 0.007365 0.006765 0.034527 9.67662 3.97393 6.85129 0.013865 0.004878 0.013093 9.66827 8.76865 6.84616 0.003245 0.016938 0.035586 8.29244 6.37790 6.86454 0.028256 0.036517 -0.026241 6.89952 8.77454 6.84467 0.007431 0.023349 0.024741 11.04974 6.37449 6.84854 0.009132 0.012342 0.034821 7.60091 3.54172 9.41831 0.282602 -0.420874 -0.257925 7.56094 5.06782 9.18273 0.198040 0.401404 -0.159561 5.34953 4.37547 9.35649 -0.115915 -0.004158 -0.122520 4.15792 5.39611 9.31339 -0.049752 -0.213682 -0.122583 6.99917 4.30268 9.41592 -0.173281 -0.271210 0.089104 4.36808 4.44183 9.20661 -0.283843 -0.015848 0.098962 8.69007 4.31770 11.60944 0.054946 -0.214355 0.273061 6.56166 5.51530 11.94256 -0.529499 0.612694 0.311501 7.27258 4.26794 11.92726 0.579412 -0.178114 0.093905 ----------------------------------------------------------------------------------- total drift: 0.000403 0.000415 0.010907 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3299683105 eV energy without entropy= -455.3312250143 energy(sigma->0) = -455.33038721 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.375 0.213 7.204 7.792 7 0.375 0.213 7.203 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.213 7.204 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.213 7.203 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.836 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.835 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.197 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 7.836 25 0.366 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.199 7.837 29 0.366 0.273 7.195 7.834 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 0.276 7.195 7.837 34 0.366 0.273 7.199 7.838 35 0.366 0.274 7.191 7.831 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.198 7.836 42 0.367 0.275 7.197 7.839 43 0.367 0.275 7.199 7.840 44 0.366 0.273 7.199 7.838 45 0.365 0.272 7.200 7.837 46 0.366 0.273 7.198 7.837 47 0.367 0.275 7.199 7.840 48 0.366 0.274 7.199 7.839 49 0.371 0.227 7.212 7.809 50 0.374 0.213 7.210 7.798 51 0.352 0.226 7.182 7.760 52 0.376 0.216 7.206 7.798 53 0.377 0.217 7.217 7.811 54 0.376 0.216 7.201 7.794 55 0.377 0.217 7.210 7.804 56 0.376 0.217 7.200 7.793 57 0.374 0.213 7.207 7.794 58 0.375 0.214 7.206 7.795 59 0.376 0.216 7.201 7.793 60 0.377 0.218 7.205 7.799 61 0.377 0.217 7.199 7.793 62 0.378 0.218 7.209 7.805 63 0.377 0.217 7.199 7.794 64 0.377 0.217 7.200 7.794 65 1.171 0.642 0.363 2.176 66 1.156 0.639 0.356 2.151 67 1.152 0.717 0.347 2.216 68 1.164 0.617 0.345 2.126 69 0.147 0.645 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.155 0.624 0.000 0.779 72 0.155 0.626 0.000 0.780 73 0.520 0.700 0.113 1.333 -------------------------------------------------- tot 29.46 21.49 462.36 513.30 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): 4781.155 User time (sec): 4520.294 System time (sec): 260.861 Elapsed time (sec): 4786.530 Maximum memory used (kb): 211996. Average memory used (kb): N/A Minor page faults: 479085 Major page faults: 7 Voluntary context switches: 2895