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 09:35:24 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- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 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 6 2.77 2 2.77 3 2.77 8 2.77 9 2.77 32 2.80 23 2.80 26 2.81 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 2.80 24 2.80 20 2.81 6 0.914 0.165 1.000- 13 2.77 9 2.77 7 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 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80 29 2.80 8 0.164 0.165 1.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.80 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 10 2.77 12 2.77 32 2.80 30 2.80 28 2.81 10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 5 2.77 12 2.77 28 2.80 17 2.80 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 1.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 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 1.000- 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 1.000- 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 41 2.77 17 2.77 44 2.77 24 2.77 29 2.77 19 2.77 25 2.77 20 2.77 5 2.80 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 25 2.77 17 2.77 21 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.81 20 0.998 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.81 10 2.81 21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 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- 24 2.76 33 2.76 20 2.76 27 2.76 39 2.77 31 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 45 2.77 32 2.77 19 2.77 22 2.77 26 2.77 8 2.80 2 2.80 4 2.80 24 0.999 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 45 2.76 43 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 2.81 27 0.248 0.498 0.079- 43 2.76 34 2.76 22 2.76 20 2.76 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 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78 32 2.78 12 2.80 10 2.80 9 2.81 29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 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 32 2.77 21 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 31 2.77 39 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 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 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 20 2.78 46 2.79 44 2.79 24 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 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 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.80 52 2.80 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 2.79 61 2.79 64 2.80 39 0.332 0.081 0.157- 21 2.76 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 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.80 42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 37 2.77 48 2.77 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 0.157- 25 2.76 27 2.76 26 2.76 49 2.76 41 2.77 45 2.77 34 2.78 53 2.78 42 2.78 33 2.78 47 2.78 62 2.82 44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 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 23 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.79 62 2.82 46 0.081 0.081 0.157- 24 2.76 32 2.76 44 2.77 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- 26 2.76 32 2.76 28 2.76 48 2.77 40 2.77 46 2.77 45 2.77 53 2.77 34 2.77 43 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 42 2.77 47 2.77 30 2.77 32 2.77 40 2.77 44 2.77 37 2.77 29 2.77 46 2.77 59 2.79 52 2.80 54 2.80 49 0.417 0.413 0.234- 66 2.72 42 2.75 33 2.75 65 2.76 60 2.76 43 2.76 52 2.77 62 2.78 50 2.79 51 2.79 53 2.80 50 0.416 0.162 0.235- 56 2.76 61 2.77 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80 51 2.80 51 0.164 0.416 0.237- 55 2.78 67 2.78 58 2.79 53 2.79 49 2.79 35 2.80 57 2.80 50 2.80 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 2.80 42 2.82 53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.76 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 2.79 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 46 2.79 58 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 2.79 55 2.79 44 2.79 57 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 2.77 57 2.77 63 2.77 56 2.77 45 2.79 38 2.79 39 2.80 62 0.416 0.664 0.236- 66 2.75 64 2.76 61 2.76 53 2.76 63 2.77 60 2.77 49 2.78 41 2.80 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 47 2.80 46 2.80 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 1.55 67 2.39 49 2.76 66 0.419 0.529 0.316- 69 1.01 65 1.55 67 2.33 49 2.72 62 2.75 67 0.256 0.455 0.322- 70 1.01 68 1.58 66 2.33 65 2.39 51 2.78 68 0.094 0.562 0.321- 70 0.98 67 1.58 69 0.405 0.447 0.324- 65 0.97 66 1.01 70 0.162 0.463 0.317- 68 0.98 67 1.01 71 0.557 0.451 0.399- 72 0.304 0.576 0.411- 73 0.435 0.442 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) 0.664207680 0.665287160 0.999913940 0.414431530 0.915034670 0.999851520 0.414395700 0.665281510 0.999954180 0.164334600 0.915238530 0.999765480 0.914425750 0.415054200 0.000014870 0.914309970 0.165189350 0.999830450 0.664428750 0.415099800 0.999801930 0.164257800 0.165286410 0.999994790 0.914260290 0.915330050 0.999865910 0.914224250 0.665274780 0.999968110 0.664347540 0.915177340 0.999825360 0.164361220 0.665266650 0.999998440 0.664532870 0.165070410 0.999843990 0.414439520 0.415140420 0.999989160 0.414425750 0.165074110 0.999989280 0.164321230 0.415145220 0.999914110 0.747856420 0.748136390 0.078995370 0.747951890 0.498354560 0.078942980 0.497829390 0.748310990 0.079175110 0.998331760 0.498038300 0.079352990 0.497640010 0.998350450 0.078979670 0.247532770 0.248897340 0.079391070 0.247887640 0.998545580 0.078873260 0.998504230 0.248963310 0.079366860 0.497715280 0.498432630 0.078968560 0.247899360 0.748325870 0.079026280 0.247634800 0.498167300 0.079187700 0.998038660 0.747808500 0.078966310 0.747980310 0.248352690 0.079006930 0.747731430 0.998495750 0.078985050 0.497070280 0.248664010 0.079041910 0.997861480 0.998548210 0.078908360 0.330645640 0.331470020 0.157053190 0.081521740 0.581329240 0.156893330 0.082638060 0.332052700 0.157960480 0.831256170 0.581064380 0.156675900 0.581615420 0.081445090 0.156603650 0.581603850 0.831281460 0.156613990 0.331560190 0.080853050 0.156691960 0.831476020 0.831614470 0.156410220 0.581566140 0.580823740 0.156779000 0.581994960 0.330650290 0.156342920 0.331724120 0.581531510 0.156521320 0.831886680 0.330959180 0.156548480 0.331211200 0.831284590 0.156640180 0.081268510 0.081499830 0.156534820 0.080863830 0.831921350 0.156293760 0.831486870 0.081345660 0.156750630 0.416975580 0.413310160 0.233730770 0.416396110 0.162147550 0.235481970 0.164041950 0.415559230 0.237440040 0.665861320 0.163370440 0.235979290 0.165067800 0.666940770 0.234656690 0.914978230 0.914279820 0.235674000 0.913040220 0.665661760 0.235052140 0.665244090 0.913856690 0.235573540 0.165531990 0.162257810 0.235628440 0.913677420 0.413973280 0.235634980 0.915129590 0.163766500 0.235665100 0.665837170 0.413883620 0.235791570 0.415457130 0.913220310 0.235604400 0.415797830 0.664169790 0.236273270 0.165409960 0.913801590 0.235560170 0.664717900 0.663883160 0.235686150 0.500550800 0.369437660 0.324462430 0.418679620 0.528602980 0.316045500 0.255655480 0.455349400 0.322209360 0.094078670 0.561628120 0.320650130 0.405220070 0.447277630 0.324307130 0.162469720 0.462971950 0.316807070 0.557038580 0.451213260 0.399471950 0.304442930 0.575785170 0.410825620 0.435374490 0.441501700 0.410565930 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) 0.66420768 0.66528716 0.99991394 0.41443153 0.91503467 0.99985152 0.41439570 0.66528151 0.99995418 0.16433460 0.91523853 0.99976548 0.91442575 0.41505420 0.00001487 0.91430997 0.16518935 0.99983045 0.66442875 0.41509980 0.99980193 0.16425780 0.16528641 0.99999479 0.91426029 0.91533005 0.99986591 0.91422425 0.66527478 0.99996811 0.66434754 0.91517734 0.99982536 0.16436122 0.66526665 0.99999844 0.66453287 0.16507041 0.99984399 0.41443952 0.41514042 0.99998916 0.41442575 0.16507411 0.99998928 0.16432123 0.41514522 0.99991411 0.74785642 0.74813639 0.07899537 0.74795189 0.49835456 0.07894298 0.49782939 0.74831099 0.07917511 0.99833176 0.49803830 0.07935299 0.49764001 0.99835045 0.07897967 0.24753277 0.24889734 0.07939107 0.24788764 0.99854558 0.07887326 0.99850423 0.24896331 0.07936686 0.49771528 0.49843263 0.07896856 0.24789936 0.74832587 0.07902628 0.24763480 0.49816730 0.07918770 0.99803866 0.74780850 0.07896631 0.74798031 0.24835269 0.07900693 0.74773143 0.99849575 0.07898505 0.49707028 0.24866401 0.07904191 0.99786148 0.99854821 0.07890836 0.33064564 0.33147002 0.15705319 0.08152174 0.58132924 0.15689333 0.08263806 0.33205270 0.15796048 0.83125617 0.58106438 0.15667590 0.58161542 0.08144509 0.15660365 0.58160385 0.83128146 0.15661399 0.33156019 0.08085305 0.15669196 0.83147602 0.83161447 0.15641022 0.58156614 0.58082374 0.15677900 0.58199496 0.33065029 0.15634292 0.33172412 0.58153151 0.15652132 0.83188668 0.33095918 0.15654848 0.33121120 0.83128459 0.15664018 0.08126851 0.08149983 0.15653482 0.08086383 0.83192135 0.15629376 0.83148687 0.08134566 0.15675063 0.41697558 0.41331016 0.23373077 0.41639611 0.16214755 0.23548197 0.16404195 0.41555923 0.23744004 0.66586132 0.16337044 0.23597929 0.16506780 0.66694077 0.23465669 0.91497823 0.91427982 0.23567400 0.91304022 0.66566176 0.23505214 0.66524409 0.91385669 0.23557354 0.16553199 0.16225781 0.23562844 0.91367742 0.41397328 0.23563498 0.91512959 0.16376650 0.23566510 0.66583717 0.41388362 0.23579157 0.41545713 0.91322031 0.23560440 0.41579783 0.66416979 0.23627327 0.16540996 0.91380159 0.23556017 0.66471790 0.66388316 0.23568615 0.50055080 0.36943766 0.32446243 0.41867962 0.52860298 0.31604550 0.25565548 0.45534940 0.32220936 0.09407867 0.56162812 0.32065013 0.40522007 0.44727763 0.32430713 0.16246972 0.46297195 0.31680707 0.55703858 0.45121326 0.39947195 0.30444293 0.57578517 0.41082562 0.43537449 0.44150170 0.41056593 position of ions in cartesian coordinates (Angst): 11.05198980 6.38777915 29.04991048 9.66720945 8.78573906 29.04809703 8.28231812 6.38772490 29.05107955 6.89553997 8.78769643 29.04559736 12.43897860 3.98515818 0.00043201 11.05258173 1.58607162 29.04748489 9.66753973 3.98559601 29.04665632 2.73736664 1.58700355 29.05225937 15.21039817 8.78857516 29.04851509 13.82382979 6.38766028 29.05148425 12.43879405 8.78710891 29.04733702 5.51012856 6.38758222 29.05236541 8.28266875 1.58492962 29.04787826 6.89615940 3.98598602 29.05209580 5.50977672 1.58496514 29.05209929 4.12314963 3.98603211 29.04991542 12.43866552 7.18325908 2.29500594 11.05507098 4.78496965 2.29348388 9.66760882 7.18493551 2.30022782 13.82925430 4.78193307 2.30539566 11.05159035 9.58569858 2.29454981 4.12412086 2.38979697 2.30650197 8.28369258 9.58757213 2.29145835 12.45043177 2.39043038 2.30579862 8.28115557 4.78571924 2.29422704 6.89674214 7.18507838 2.29590395 5.50706754 4.78317166 2.30059359 15.21059327 7.18011083 2.29416167 9.66951327 2.38456749 2.29534178 13.82513429 9.58709369 2.29470611 6.88942474 2.38755664 2.29635803 16.59859186 9.58759738 2.29247808 5.50332241 3.18262160 4.56277378 4.12639275 5.58165409 4.55812946 2.75691732 3.18821622 4.58913274 12.43715489 5.57911103 4.55181260 6.89979855 0.78199803 4.54971356 11.05635048 7.98157953 4.55001396 4.12417937 0.77631353 4.55227918 13.82850417 7.98477694 4.54409395 9.66753262 5.57680051 4.55480790 8.28546296 3.17475093 4.54213873 6.90148270 5.58359619 4.54732168 11.05769970 3.17771675 4.54811074 8.28028965 7.98160958 4.55077485 1.35280602 0.78252362 4.54771388 5.50824333 7.98772346 4.54071051 9.66954705 0.78104335 4.55398368 6.91413049 3.96841271 6.79044233 5.51539867 1.55686567 6.84131891 4.12234833 3.99000724 6.89820557 8.28797345 1.56860729 6.85576726 5.52724274 6.40365635 6.81734254 15.21253600 8.77849134 6.84689785 13.81284777 6.39137588 6.82883131 12.44141306 8.77442864 6.84397924 2.73470457 1.55792433 6.84557422 12.42468991 3.97477968 6.84576422 11.05378128 1.57241008 6.84663928 9.67641291 3.97391881 6.85031354 9.66852236 8.76831841 6.84487580 8.29170063 6.37705068 6.86430808 6.89949678 8.77389959 6.84359081 11.04986355 6.37429859 6.84725083 7.59751557 3.54716929 9.42641578 7.57214296 5.07540097 9.18188368 5.35863314 4.37205402 9.36095867 4.15639801 5.39249306 9.31565928 6.97209529 4.29455262 9.42190394 4.36774720 4.44524222 9.20400912 8.67710884 4.33234072 11.60562317 6.56716434 5.52842250 11.93547465 7.27439574 4.23909482 11.92793003 -------------------------------------------------------------------------------------------------------- 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 4705 (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) : 0.4219586E+04 (-0.2538189E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.024761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010482 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174359 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401409.78588564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55362713 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00293610 eigenvalues EBANDS = 2464.77954359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.58611983 eV energy without entropy = 4219.58905593 energy(sigma->0) = 4219.58709853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4324076E+04 (-0.3928740E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.024761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010482 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174359 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401409.78588564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55362713 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00285347 eigenvalues EBANDS = -1859.29690246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.49024359 eV energy without entropy = -104.48739012 energy(sigma->0) = -104.48929244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3227783E+03 (-0.3015012E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.024761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010482 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174359 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401409.78588564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55362713 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01211409 eigenvalues EBANDS = -2182.09018076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.26855433 eV energy without entropy = -427.28066842 energy(sigma->0) = -427.27259236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8500334E+01 (-0.8402712E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.024761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010482 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174359 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401409.78588564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55362713 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01339434 eigenvalues EBANDS = -2190.59179547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.76888879 eV energy without entropy = -435.78228313 energy(sigma->0) = -435.77335357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2793223E+00 (-0.2785988E+00) number of electron 674.0000008 magnetization 69.8783345 augmentation part 188.3742876 magnetization 53.6142041 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.024761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99418E+01 rms(broyden)= 0.99414E+01 rms(prec ) = 0.10017E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174359 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401409.78588564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55362713 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01345913 eigenvalues EBANDS = -2190.87118253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.04821106 eV energy without entropy = -436.06167019 energy(sigma->0) = -436.05269744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9712 total energy-change (2. order) : 0.4907290E+02 (-0.1095021E+02) number of electron 674.0000009 magnetization 67.0022964 augmentation part 199.2650472 magnetization 49.6854273 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.690401 electrons x Angstroem Tr[quadrupol] -14402.340844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013945 eV added-field ion interaction 32.841949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71044E+01 rms(broyden)= 0.71038E+01 rms(prec ) = 0.75158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 0.9346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.48022964 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400561.39611418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20135020 PAW double counting = 52064.48912429 -50356.38717794 entropy T*S EENTRO = 0.00645296 eigenvalues EBANDS = -2937.91727617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.97530767 eV energy without entropy = -386.98176062 energy(sigma->0) = -386.97745865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10911 total energy-change (2. order) :-0.3259178E+03 (-0.3425180E+02) number of electron 674.0000008 magnetization 65.3609845 augmentation part 183.6013179 magnetization 47.2066578 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -5.591170 electrons x Angstroem Tr[quadrupol] -14416.324683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.914553 eV added-field ion interaction -215.922701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13658E+02 rms(broyden)= 0.13657E+02 rms(prec ) = 0.18044E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6490 1.1175 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1136.81497241 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401426.78664486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.43997865 PAW double counting = 56271.30434761 -54598.88207612 entropy T*S EENTRO = -0.00822851 eigenvalues EBANDS = -2103.32359172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -712.89313899 eV energy without entropy = -712.88491048 energy(sigma->0) = -712.89039615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.2079971E+03 (-0.1135836E+02) number of electron 674.0000008 magnetization 62.6710064 augmentation part 196.7796924 magnetization 50.1172561 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 3.109088 electrons x Angstroem Tr[quadrupol] -14419.494924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.282793 eV added-field ion interaction 120.068385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90461E+01 rms(broyden)= 0.90458E+01 rms(prec ) = 0.10514E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6603 1.4631 0.3606 0.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1473.43781736 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401097.00679111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.04272735 PAW double counting = 58320.27084441 -56673.17604343 entropy T*S EENTRO = -0.02511655 eigenvalues EBANDS = -2536.98755506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -504.89601348 eV energy without entropy = -504.87089693 energy(sigma->0) = -504.88764130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10243 total energy-change (2. order) : 0.1057644E+03 (-0.6807171E+01) number of electron 674.0000009 magnetization 60.4971559 augmentation part 201.8590179 magnetization 47.7158108 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.513544 electrons x Angstroem Tr[quadrupol] -14396.158092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007715 eV added-field ion interaction 22.896748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49592E+01 rms(broyden)= 0.49590E+01 rms(prec ) = 0.61818E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 1.7607 0.5634 0.4173 0.1258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.54125774 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400456.49832621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.48015764 PAW double counting = 60963.36488365 -59344.79018550 entropy T*S EENTRO = 0.01828424 eigenvalues EBANDS = -2950.79574171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.13156660 eV energy without entropy = -399.14985084 energy(sigma->0) = -399.13766135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) : 0.4299719E+01 (-0.4028650E+01) number of electron 674.0000009 magnetization 58.8996043 augmentation part 200.5246056 magnetization 43.9842312 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.503026 electrons x Angstroem Tr[quadrupol] -14410.471028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.066090 eV added-field ion interaction -67.013547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45347E+01 rms(broyden)= 0.45341E+01 rms(prec ) = 0.63399E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6918 1.9217 0.6800 0.3638 0.3638 0.1301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.57258852 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400887.26010022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.52666383 PAW double counting = 61393.53059348 -59767.92572023 entropy T*S EENTRO = -0.02576744 eigenvalues EBANDS = -2433.79820921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.83184773 eV energy without entropy = -394.80608028 energy(sigma->0) = -394.82325858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) : 0.1811157E+01 (-0.2359421E+01) number of electron 674.0000009 magnetization 56.7477157 augmentation part 200.1656661 magnetization 40.8118467 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.381716 electrons x Angstroem Tr[quadrupol] -14423.181535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004263 eV added-field ion interaction 15.880203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47965E+01 rms(broyden)= 0.47960E+01 rms(prec ) = 0.64012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6993 2.2763 0.7696 0.4154 0.4154 0.1350 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.52816598 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401121.98287273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28364384 PAW double counting = 61821.21392244 -60196.54474805 entropy T*S EENTRO = 0.00441878 eigenvalues EBANDS = -2282.07132424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.02069044 eV energy without entropy = -393.02510921 energy(sigma->0) = -393.02216336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9957 total energy-change (2. order) : 0.1485993E+02 (-0.7963062E+00) number of electron 674.0000009 magnetization 56.0789542 augmentation part 200.3941302 magnetization 41.6383207 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.803659 electrons x Angstroem Tr[quadrupol] -14416.568620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018895 eV added-field ion interaction 28.638319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30073E+01 rms(broyden)= 0.30072E+01 rms(prec ) = 0.36953E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6457 2.0088 0.7326 0.7326 0.3476 0.3476 0.1330 0.2177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.27164902 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400996.88935699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.46696534 PAW double counting = 62720.67234712 -61106.65166615 entropy T*S EENTRO = 0.00521911 eigenvalues EBANDS = -2392.58401752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.16075652 eV energy without entropy = -378.16597563 energy(sigma->0) = -378.16249622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10047 total energy-change (2. order) : 0.2811798E+01 (-0.2521630E+00) number of electron 674.0000009 magnetization 55.4331574 augmentation part 200.8917792 magnetization 39.5175126 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.809766 electrons x Angstroem Tr[quadrupol] -14413.383831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019183 eV added-field ion interaction 21.607809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24977E+01 rms(broyden)= 0.24977E+01 rms(prec ) = 0.32751E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5935 2.0170 0.6532 0.6532 0.3873 0.3873 0.3271 0.1338 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.24085087 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400918.17768985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.27245645 PAW double counting = 62149.79351715 -60530.61010613 entropy T*S EENTRO = -0.00039192 eigenvalues EBANDS = -2467.41569820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.34895809 eV energy without entropy = -375.34856617 energy(sigma->0) = -375.34882745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) : 0.8727999E+00 (-0.1318825E+00) number of electron 674.0000009 magnetization 54.3853787 augmentation part 200.9927018 magnetization 38.8487287 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.747766 electrons x Angstroem Tr[quadrupol] -14410.671943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016358 eV added-field ion interaction 17.722351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16577E+01 rms(broyden)= 0.16576E+01 rms(prec ) = 0.20126E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5656 2.0565 0.5924 0.5924 0.5368 0.3694 0.3694 0.1333 0.2199 0.2199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.35821790 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400862.57711924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.15353839 PAW double counting = 62129.71712677 -60510.30225090 entropy T*S EENTRO = -0.01317588 eigenvalues EBANDS = -2516.36059876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47615817 eV energy without entropy = -374.46298229 energy(sigma->0) = -374.47176621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10356 total energy-change (2. order) :-0.1835469E+01 (-0.8902546E-01) number of electron 674.0000009 magnetization 52.3121687 augmentation part 201.0110389 magnetization 36.4401255 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.705107 electrons x Angstroem Tr[quadrupol] -14408.026533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014545 eV added-field ion interaction 20.918876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10844E+01 rms(broyden)= 0.10843E+01 rms(prec ) = 0.11169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6067 2.0582 0.6708 0.6708 0.7165 0.7165 0.3505 0.3505 0.1335 0.2111 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.55655626 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400813.52008651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.38484752 PAW double counting = 62267.01718000 -60649.01584384 entropy T*S EENTRO = -0.00910976 eigenvalues EBANDS = -2566.27327426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.31162705 eV energy without entropy = -376.30251729 energy(sigma->0) = -376.30859046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.6348206E+01 (-0.1284529E+00) number of electron 674.0000009 magnetization 50.0795227 augmentation part 200.8724529 magnetization 35.0829662 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.639828 electrons x Angstroem Tr[quadrupol] -14407.608171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011977 eV added-field ion interaction 17.073197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15457E+01 rms(broyden)= 0.15456E+01 rms(prec ) = 0.18589E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6335 1.9041 0.9495 0.9495 0.7783 0.7783 0.3440 0.3440 0.3907 0.1335 0.2098 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.71344548 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400827.45827179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.96219220 PAW double counting = 62273.46179199 -60655.16446882 entropy T*S EENTRO = -0.01814257 eigenvalues EBANDS = -2551.70448280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.65983276 eV energy without entropy = -382.64169019 energy(sigma->0) = -382.65378523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10924 total energy-change (2. order) :-0.3492893E+01 (-0.1268271E+00) number of electron 674.0000009 magnetization 47.7901047 augmentation part 200.5348778 magnetization 32.6061220 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.438403 electrons x Angstroem Tr[quadrupol] -14409.671622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005623 eV added-field ion interaction 11.698368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14039E+01 rms(broyden)= 0.14039E+01 rms(prec ) = 0.17791E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6537 1.7065 1.7065 0.7412 0.7412 0.7439 0.7439 0.3493 0.3493 0.1335 0.2419 0.2027 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.34497076 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400895.86826241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20632040 PAW double counting = 62135.39975411 -60514.65088964 entropy T*S EENTRO = -0.01244805 eigenvalues EBANDS = -2482.12027487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.15272615 eV energy without entropy = -386.14027810 energy(sigma->0) = -386.14857680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.3305746E+01 (-0.1117014E+00) number of electron 674.0000009 magnetization 45.0604671 augmentation part 200.2829396 magnetization 29.9319298 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.275089 electrons x Angstroem Tr[quadrupol] -14411.902362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002214 eV added-field ion interaction 7.340470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10905E+01 rms(broyden)= 0.10905E+01 rms(prec ) = 0.14141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6778 1.9607 1.9607 0.7164 0.7164 0.8227 0.8227 0.3533 0.3533 0.3614 0.1335 0.2230 0.2073 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.99048165 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400958.38623879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.86025954 PAW double counting = 62086.16268380 -60464.09506804 entropy T*S EENTRO = -0.01260101 eigenvalues EBANDS = -2417.52609274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.45847204 eV energy without entropy = -389.44587103 energy(sigma->0) = -389.45427170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11301 total energy-change (2. order) :-0.4265996E+01 (-0.1256965E+00) number of electron 674.0000009 magnetization 42.1485785 augmentation part 200.1879230 magnetization 27.9015881 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.189286 electrons x Angstroem Tr[quadrupol] -14413.508934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001048 eV added-field ion interaction 5.050907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86236E+00 rms(broyden)= 0.86234E+00 rms(prec ) = 0.11006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6941 2.1101 2.1101 1.0144 0.7412 0.7412 0.7183 0.5058 0.3559 0.3559 0.3250 0.1335 0.2207 0.2034 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.70208379 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400993.57746915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.73047493 PAW double counting = 62071.73179369 -60449.54876140 entropy T*S EENTRO = -0.01181409 eigenvalues EBANDS = -2381.29887889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.72446757 eV energy without entropy = -393.71265348 energy(sigma->0) = -393.72052954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11301 total energy-change (2. order) :-0.3400544E+01 (-0.1003340E+00) number of electron 674.0000009 magnetization 39.3574811 augmentation part 200.3118879 magnetization 26.2782001 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.222601 electrons x Angstroem Tr[quadrupol] -14414.077525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001450 eV added-field ion interaction 10.589014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80564E+00 rms(broyden)= 0.80562E+00 rms(prec ) = 0.98677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6950 2.1966 2.1966 0.7833 0.7833 0.9050 0.9050 0.4641 0.4641 0.3515 0.3515 0.1335 0.2876 0.2164 0.2062 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.23979020 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400990.85271307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.26274002 PAW double counting = 62060.08691082 -60438.68720042 entropy T*S EENTRO = -0.01590476 eigenvalues EBANDS = -2389.70673831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.12501197 eV energy without entropy = -397.10910722 energy(sigma->0) = -397.11971039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.2592282E+01 (-0.8018553E-01) number of electron 674.0000009 magnetization 36.1475947 augmentation part 200.4423732 magnetization 24.0846975 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.227829 electrons x Angstroem Tr[quadrupol] -14414.278647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001519 eV added-field ion interaction 11.517444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82087E+00 rms(broyden)= 0.82087E+00 rms(prec ) = 0.10133E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7150 2.5995 2.0820 0.8302 0.8302 0.9526 0.9526 0.5814 0.5814 0.3514 0.3514 0.3515 0.1335 0.1814 0.2415 0.2024 0.2167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.16815097 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400982.87124924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.52423335 PAW double counting = 62023.08719911 -60402.10704444 entropy T*S EENTRO = -0.01560569 eigenvalues EBANDS = -2399.05108188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.71729428 eV energy without entropy = -399.70168859 energy(sigma->0) = -399.71209238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11718 total energy-change (2. order) :-0.2629542E+01 (-0.9623178E-01) number of electron 674.0000009 magnetization 31.7635858 augmentation part 200.4249963 magnetization 20.9158780 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.194516 electrons x Angstroem Tr[quadrupol] -14414.848107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001107 eV added-field ion interaction 10.413738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85181E+00 rms(broyden)= 0.85180E+00 rms(prec ) = 0.10597E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7776 3.3200 2.1713 1.2296 1.2296 0.7497 0.7497 0.6853 0.6853 0.4579 0.3531 0.3531 0.2951 0.1335 0.2241 0.1809 0.2007 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.06485678 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400988.57555560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.83630577 PAW double counting = 61965.19056360 -60344.09964132 entropy T*S EENTRO = -0.01676515 eigenvalues EBANDS = -2393.29470362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.34683597 eV energy without entropy = -402.33007083 energy(sigma->0) = -402.34124759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12302 total energy-change (2. order) :-0.2998095E+01 (-0.1432943E+00) number of electron 674.0000009 magnetization 27.5032062 augmentation part 200.2616327 magnetization 18.5127777 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.076860 electrons x Angstroem Tr[quadrupol] -14416.167088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000173 eV added-field ion interaction 3.656164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86671E+00 rms(broyden)= 0.86671E+00 rms(prec ) = 0.10900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 4.2605 2.2736 1.4334 1.4334 0.7442 0.7442 0.6887 0.6887 0.5981 0.3528 0.3528 0.3374 0.1335 0.2865 0.2189 0.1813 0.2061 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.30821705 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401015.89962646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.87428006 PAW double counting = 61860.36398004 -60238.54480279 entropy T*S EENTRO = -0.02686753 eigenvalues EBANDS = -2360.96821497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.34493105 eV energy without entropy = -405.31806352 energy(sigma->0) = -405.33597520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12126 total energy-change (2. order) :-0.2269363E+01 (-0.1032960E+00) number of electron 674.0000009 magnetization 25.6912726 augmentation part 200.0925542 magnetization 18.8313038 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.091086 electrons x Angstroem Tr[quadrupol] -14418.387066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction -4.061119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78535E+00 rms(broyden)= 0.78534E+00 rms(prec ) = 0.95744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8074 4.3328 2.2896 1.4508 1.4508 0.7444 0.7444 0.6969 0.6969 0.5927 0.3528 0.3528 0.3306 0.1335 0.2869 0.1814 0.2180 0.2072 0.1950 0.0833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.59086404 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401057.02164364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.08656024 PAW double counting = 61768.61110184 -60146.30681437 entropy T*S EENTRO = -0.02467442 eigenvalues EBANDS = -2313.09779112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.61429389 eV energy without entropy = -407.58961947 energy(sigma->0) = -407.60606908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10945 total energy-change (2. order) :-0.7765886E+00 (-0.1757234E-01) number of electron 674.0000009 magnetization 25.5462014 augmentation part 200.0395911 magnetization 19.5266926 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.174352 electrons x Angstroem Tr[quadrupol] -14419.436010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000889 eV added-field ion interaction -7.773613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72402E+00 rms(broyden)= 0.72401E+00 rms(prec ) = 0.87424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7730 4.3248 2.2871 1.4490 1.4490 0.7448 0.7448 0.6948 0.6948 0.5960 0.3528 0.3528 0.3321 0.2874 0.1335 0.2177 0.2078 0.1814 0.1952 0.1311 0.0823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.87772289 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401074.08951876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.41086033 PAW double counting = 61732.55268893 -60110.10889264 entropy T*S EENTRO = -0.02069537 eigenvalues EBANDS = -2292.56115138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.39088245 eV energy without entropy = -408.37018708 energy(sigma->0) = -408.38398399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11014 total energy-change (2. order) : 0.2293821E-01 (-0.1760522E-02) number of electron 674.0000009 magnetization 23.9741292 augmentation part 200.0386631 magnetization 18.0193162 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.181121 electrons x Angstroem Tr[quadrupol] -14419.520811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000960 eV added-field ion interaction -8.075401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71986E+00 rms(broyden)= 0.71986E+00 rms(prec ) = 0.86913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7845 4.4678 2.2905 1.4464 1.4464 0.7382 0.7382 0.6947 0.6947 0.6030 0.4556 0.4556 0.3529 0.3529 0.3434 0.2868 0.1335 0.2193 0.2061 0.1958 0.1814 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.57586464 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401075.16463717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.44183255 PAW double counting = 61729.78957295 -60107.34145632 entropy T*S EENTRO = -0.02044443 eigenvalues EBANDS = -2291.19678002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.36794424 eV energy without entropy = -408.34749982 energy(sigma->0) = -408.36112943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11703 total energy-change (2. order) :-0.6983909E+00 (-0.7600684E-02) number of electron 674.0000009 magnetization 20.0472469 augmentation part 200.0226350 magnetization 14.8181848 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.231447 electrons x Angstroem Tr[quadrupol] -14420.264787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001567 eV added-field ion interaction -10.319237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70114E+00 rms(broyden)= 0.70114E+00 rms(prec ) = 0.82979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8439 4.9932 2.3069 1.4683 1.4683 1.0478 1.0478 0.7579 0.7579 0.6848 0.6848 0.6351 0.3528 0.3528 0.3627 0.1335 0.2903 0.2498 0.2211 0.2037 0.1811 0.1948 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.33142158 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401083.81527342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.79914383 PAW double counting = 61698.23310674 -60075.70224628 entropy T*S EENTRO = -0.01818123 eigenvalues EBANDS = -2280.44240993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06633516 eV energy without entropy = -409.04815393 energy(sigma->0) = -409.06027475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13908 total energy-change (2. order) :-0.1393332E+01 (-0.2887207E-01) number of electron 674.0000009 magnetization 16.6876019 augmentation part 200.0054298 magnetization 13.1655396 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.321915 electrons x Angstroem Tr[quadrupol] -14421.707428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003032 eV added-field ion interaction -14.352838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66721E+00 rms(broyden)= 0.66720E+00 rms(prec ) = 0.76034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8733 5.5798 2.3277 1.5454 1.5454 1.3020 1.3020 0.7626 0.7626 0.6907 0.6907 0.6265 0.3527 0.3527 0.3594 0.1335 0.2886 0.2516 0.2516 0.2197 0.2051 0.1812 0.1950 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.29635568 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401096.66040866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.50574741 PAW double counting = 61626.55759920 -60003.84672235 entropy T*S EENTRO = -0.00898532 eigenvalues EBANDS = -2263.85135664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45966713 eV energy without entropy = -410.45068181 energy(sigma->0) = -410.45667202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12892 total energy-change (2. order) :-0.1319097E+01 (-0.1552646E-01) number of electron 674.0000009 magnetization 10.4183232 augmentation part 199.9878277 magnetization 7.9858721 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.401581 electrons x Angstroem Tr[quadrupol] -14422.890281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004718 eV added-field ion interaction -15.508470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60643E+00 rms(broyden)= 0.60643E+00 rms(prec ) = 0.69115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0295 8.7700 2.1085 2.0501 2.0501 1.1706 1.1706 0.7616 0.7616 0.7906 0.6919 0.6919 0.5024 0.5024 0.3528 0.3528 0.3481 0.1335 0.2910 0.2462 0.2202 0.2045 0.1812 0.1945 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.13903776 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401106.35665273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.26951149 PAW double counting = 61581.16936905 -59958.37113205 entropy T*S EENTRO = 0.00548369 eigenvalues EBANDS = -2253.18248495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77876419 eV energy without entropy = -411.78424788 energy(sigma->0) = -411.78059209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14329 total energy-change (2. order) :-0.2200361E+01 (-0.3800394E-01) number of electron 674.0000009 magnetization 7.8654495 augmentation part 199.9539547 magnetization 6.3376249 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.552146 electrons x Angstroem Tr[quadrupol] -14425.395510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008919 eV added-field ion interaction -19.675675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46275E+00 rms(broyden)= 0.46274E+00 rms(prec ) = 0.50931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1248 11.6019 2.1426 2.1426 2.0115 1.1200 1.1200 0.7631 0.7631 0.8638 0.7482 0.7482 0.5332 0.5332 0.3527 0.3527 0.3805 0.1335 0.3150 0.2911 0.2429 0.2202 0.2045 0.1812 0.1945 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.96763187 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401130.10051242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23650548 PAW double counting = 61561.47157691 -59938.86524299 entropy T*S EENTRO = 0.01093071 eigenvalues EBANDS = -2225.24811798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.97912486 eV energy without entropy = -413.99005557 energy(sigma->0) = -413.98276843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12881 total energy-change (2. order) :-0.5755511E+00 (-0.1182033E-01) number of electron 674.0000009 magnetization 5.2999434 augmentation part 199.9697247 magnetization 4.1805689 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.587761 electrons x Angstroem Tr[quadrupol] -14426.441638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010107 eV added-field ion interaction -17.437490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40332E+00 rms(broyden)= 0.40331E+00 rms(prec ) = 0.43424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2380 15.0499 2.1802 2.1802 1.9488 1.1468 1.1468 0.7647 0.7647 0.9008 0.9008 0.6516 0.6516 0.6345 0.3528 0.3528 0.4057 0.3375 0.2907 0.1335 0.2451 0.2202 0.2045 0.1812 0.1944 0.1885 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.20462918 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401134.42295440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64885460 PAW double counting = 61553.40362672 -59930.88168146 entropy T*S EENTRO = 0.00622525 eigenvalues EBANDS = -2223.06147940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55467595 eV energy without entropy = -414.56090120 energy(sigma->0) = -414.55675103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12561 total energy-change (2. order) :-0.3176890E+00 (-0.9331377E-02) number of electron 674.0000009 magnetization 3.1385658 augmentation part 200.0100993 magnetization 2.4945027 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.620631 electrons x Angstroem Tr[quadrupol] -14427.196748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011269 eV added-field ion interaction -16.560924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36866E+00 rms(broyden)= 0.36865E+00 rms(prec ) = 0.42161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3036 17.3129 2.1774 2.1774 1.9336 1.2533 1.2533 1.0115 1.0115 0.7642 0.7642 0.6570 0.6570 0.5715 0.3528 0.3528 0.4104 0.4104 0.3251 0.1335 0.2925 0.2434 0.2202 0.2045 0.1945 0.1812 0.1610 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.08003267 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401132.37228474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29712106 PAW double counting = 61535.57252365 -59913.10107113 entropy T*S EENTRO = 0.00921107 eigenvalues EBANDS = -2225.90600105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.87236491 eV energy without entropy = -414.88157598 energy(sigma->0) = -414.87543527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11920 total energy-change (2. order) :-0.7733312E-01 (-0.6488252E-02) number of electron 674.0000009 magnetization 2.5463066 augmentation part 200.0457127 magnetization 2.2479043 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.672004 electrons x Angstroem Tr[quadrupol] -14427.586506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013211 eV added-field ion interaction -17.931776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35681E+00 rms(broyden)= 0.35680E+00 rms(prec ) = 0.41826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 18.9608 2.0769 2.0769 1.8882 1.5040 1.5040 1.1281 1.1281 0.7630 0.7630 0.6896 0.6896 0.5945 0.5559 0.3527 0.3527 0.4292 0.3482 0.1335 0.2937 0.2833 0.2401 0.2202 0.2045 0.1812 0.1945 0.1608 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.70723770 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401126.01276847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13195043 PAW double counting = 61531.57749022 -59909.19892264 entropy T*S EENTRO = 0.00410017 eigenvalues EBANDS = -2230.70688899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94969803 eV energy without entropy = -414.95379821 energy(sigma->0) = -414.95106476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.2955782E+00 (-0.4927537E-02) number of electron 674.0000009 magnetization 2.6212847 augmentation part 200.0303210 magnetization 2.4192939 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.688881 electrons x Angstroem Tr[quadrupol] -14427.425088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013883 eV added-field ion interaction -18.382104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30147E+00 rms(broyden)= 0.30147E+00 rms(prec ) = 0.35420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 20.0943 2.1216 2.1216 1.7317 1.4820 1.4820 1.3703 1.3703 0.7629 0.7629 0.7147 0.7147 0.6656 0.4942 0.4942 0.3527 0.3527 0.3914 0.3357 0.1335 0.2897 0.2510 0.2417 0.2202 0.2045 0.1946 0.1812 0.1608 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.25623770 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401117.16268142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73440713 PAW double counting = 61567.78318118 -59945.66228009 entropy T*S EENTRO = 0.00702866 eigenvalues EBANDS = -2238.74927293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24527622 eV energy without entropy = -415.25230488 energy(sigma->0) = -415.24761910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11124 total energy-change (2. order) :-0.7952067E+00 (-0.3688655E-02) number of electron 674.0000009 magnetization 2.6654294 augmentation part 200.0424934 magnetization 2.4226900 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.653066 electrons x Angstroem Tr[quadrupol] -14425.961401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012477 eV added-field ion interaction -36.911455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24723E+00 rms(broyden)= 0.24723E+00 rms(prec ) = 0.29363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 20.9549 2.1631 2.1631 1.8777 1.8777 1.3810 1.2769 1.2769 0.7635 0.7635 0.7657 0.7657 0.6444 0.5707 0.5707 0.3528 0.3528 0.4069 0.3513 0.2920 0.2920 0.1335 0.2437 0.2045 0.2206 0.2181 0.1946 0.1812 0.1608 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.72829319 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401098.99084708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81764755 PAW double counting = 61603.69028555 -59981.83322456 entropy T*S EENTRO = 0.00524224 eigenvalues EBANDS = -2238.00598335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04048291 eV energy without entropy = -416.04572515 energy(sigma->0) = -416.04223032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10608 total energy-change (2. order) :-0.4130346E+00 (-0.1579276E-02) number of electron 674.0000009 magnetization 2.6358145 augmentation part 200.0632174 magnetization 2.3694477 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.622076 electrons x Angstroem Tr[quadrupol] -14425.766057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011321 eV added-field ion interaction -24.023655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21399E+00 rms(broyden)= 0.21399E+00 rms(prec ) = 0.25063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 21.4127 2.1277 2.1277 2.0132 2.0132 1.2845 1.2845 1.3106 0.7637 0.7637 0.8106 0.8106 0.5989 0.5989 0.6098 0.3528 0.3528 0.4067 0.3750 0.3163 0.2938 0.1335 0.2572 0.2312 0.2202 0.2045 0.1945 0.1812 0.1876 0.1609 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.61724894 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401079.48144877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29239963 PAW double counting = 61626.32923940 -60004.66708033 entropy T*S EENTRO = 0.00371602 eigenvalues EBANDS = -2270.09569596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45351751 eV energy without entropy = -416.45723354 energy(sigma->0) = -416.45475619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10403 total energy-change (2. order) :-0.1721725E+00 (-0.8177940E-03) number of electron 674.0000009 magnetization 2.3818875 augmentation part 200.0819908 magnetization 2.1154109 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.580315 electrons x Angstroem Tr[quadrupol] -14425.314534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009852 eV added-field ion interaction -17.216569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17798E+00 rms(broyden)= 0.17797E+00 rms(prec ) = 0.21032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 21.9329 2.1465 2.1465 1.9765 1.9765 1.3530 1.3530 1.3429 0.7636 0.7636 0.8581 0.8581 0.6442 0.6442 0.5773 0.3527 0.3527 0.4751 0.4398 0.3443 0.3135 0.1335 0.2869 0.2471 0.2376 0.2202 0.2045 0.1946 0.1812 0.1608 0.1660 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.42580430 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401061.42033547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01943671 PAW double counting = 61641.32806930 -60019.79846170 entropy T*S EENTRO = 0.00388481 eigenvalues EBANDS = -2294.73219151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62569000 eV energy without entropy = -416.62957481 energy(sigma->0) = -416.62698494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10470 total energy-change (2. order) :-0.8562234E-01 (-0.5743227E-03) number of electron 674.0000009 magnetization 1.7762332 augmentation part 200.1004719 magnetization 1.5488663 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.532719 electrons x Angstroem Tr[quadrupol] -14424.133747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008302 eV added-field ion interaction -28.519979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15725E+00 rms(broyden)= 0.15725E+00 rms(prec ) = 0.19053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 22.4693 2.3669 2.3669 1.6935 1.6935 1.5020 1.5020 1.4069 0.9116 0.9116 0.7631 0.7631 0.7021 0.7021 0.5580 0.4911 0.4911 0.3527 0.3527 0.3796 0.3484 0.1335 0.2936 0.2936 0.2460 0.2202 0.2291 0.2045 0.1946 0.1812 0.1608 0.1698 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.12394397 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401043.56044117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83943186 PAW double counting = 61648.21380041 -60026.74922471 entropy T*S EENTRO = 0.00316389 eigenvalues EBANDS = -2301.13009014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71131234 eV energy without entropy = -416.71447624 energy(sigma->0) = -416.71236697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10870 total energy-change (2. order) :-0.1329775E-01 (-0.6702539E-03) number of electron 674.0000009 magnetization 1.4609072 augmentation part 200.1202438 magnetization 1.3452700 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.487517 electrons x Angstroem Tr[quadrupol] -14423.280843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006953 eV added-field ion interaction -30.463705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13245E+00 rms(broyden)= 0.13245E+00 rms(prec ) = 0.16431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 22.6810 2.4668 2.4668 1.5559 1.5559 1.6109 1.6109 1.4630 0.9829 0.9829 0.7628 0.7628 0.7649 0.7649 0.5747 0.5747 0.5839 0.3527 0.3527 0.4220 0.3725 0.3190 0.1335 0.2949 0.2814 0.2434 0.2202 0.2319 0.2045 0.1946 0.1812 0.1608 0.1701 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.18156725 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401022.84542303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70871342 PAW double counting = 61649.55299581 -60028.12118456 entropy T*S EENTRO = 0.00279783 eigenvalues EBANDS = -2319.75218037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72461009 eV energy without entropy = -416.72740793 energy(sigma->0) = -416.72554270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10770 total energy-change (2. order) :-0.5485949E-01 (-0.4565275E-03) number of electron 674.0000009 magnetization 1.3921512 augmentation part 200.1310753 magnetization 1.3202098 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.456524 electrons x Angstroem Tr[quadrupol] -14422.546775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006097 eV added-field ion interaction -29.889124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10981E+00 rms(broyden)= 0.10981E+00 rms(prec ) = 0.13116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 22.6902 2.5560 2.5560 1.5945 1.5945 1.5690 1.5690 1.5502 1.1345 1.1345 0.7632 0.7632 0.7992 0.7992 0.6243 0.6243 0.5866 0.3528 0.3528 0.4324 0.3924 0.3424 0.1335 0.3014 0.2882 0.2621 0.2431 0.2202 0.2298 0.2045 0.1946 0.1812 0.1608 0.1700 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.75700388 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -401004.95944438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56953247 PAW double counting = 61650.60244382 -60029.17013079 entropy T*S EENTRO = 0.00205528 eigenvalues EBANDS = -2338.12903341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77946958 eV energy without entropy = -416.78152486 energy(sigma->0) = -416.78015468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11499 total energy-change (2. order) :-0.1218372E+00 (-0.6258575E-03) number of electron 674.0000009 magnetization 1.4246483 augmentation part 200.1365365 magnetization 1.3353502 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.414464 electrons x Angstroem Tr[quadrupol] -14421.603115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005025 eV added-field ion interaction -27.135404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89243E-01 rms(broyden)= 0.89241E-01 rms(prec ) = 0.99001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 22.7005 2.7150 2.7150 1.8479 1.6709 1.6709 1.5029 1.5029 1.1879 1.1879 0.7633 0.7633 0.8242 0.8242 0.6614 0.6614 0.5771 0.4803 0.3527 0.3527 0.4308 0.3640 0.1335 0.3161 0.2897 0.2897 0.2444 0.2202 0.2314 0.2045 0.1946 0.1812 0.1873 0.1608 0.1701 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.51179637 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400981.90967131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36202962 PAW double counting = 61655.16174750 -60033.72450554 entropy T*S EENTRO = 0.00178185 eigenvalues EBANDS = -2363.85258879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90130675 eV energy without entropy = -416.90308860 energy(sigma->0) = -416.90190070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11502 total energy-change (2. order) :-0.1242433E+00 (-0.5802166E-03) number of electron 674.0000009 magnetization 1.3613721 augmentation part 200.1437980 magnetization 1.2302270 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.367726 electrons x Angstroem Tr[quadrupol] -14420.662559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003956 eV added-field ion interaction -22.978303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64942E-01 rms(broyden)= 0.64940E-01 rms(prec ) = 0.67957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3522 22.8170 2.8808 2.8808 2.1555 1.7347 1.7347 1.4930 1.4930 1.1587 1.1587 0.7633 0.7633 0.8493 0.8493 0.6889 0.6889 0.5583 0.5344 0.3527 0.3527 0.4626 0.3790 0.3418 0.1335 0.3022 0.2920 0.2721 0.2429 0.2202 0.2304 0.2045 0.1946 0.1812 0.1608 0.1654 0.1709 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.66996610 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400958.03769283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16101299 PAW double counting = 61658.74165148 -60037.29378064 entropy T*S EENTRO = 0.00162736 eigenvalues EBANDS = -2391.81643808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02555007 eV energy without entropy = -417.02717743 energy(sigma->0) = -417.02609253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11278 total energy-change (2. order) :-0.5670189E-01 (-0.4655959E-03) number of electron 674.0000009 magnetization 1.1872568 augmentation part 200.1599920 magnetization 1.0321213 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.316795 electrons x Angstroem Tr[quadrupol] -14419.744916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002936 eV added-field ion interaction -17.905359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50376E-01 rms(broyden)= 0.50374E-01 rms(prec ) = 0.51960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 22.9370 2.8587 2.8587 2.5467 1.7678 1.7678 1.5065 1.5065 1.1245 1.1245 0.7632 0.7632 0.8747 0.8747 0.7193 0.7193 0.5777 0.5777 0.5624 0.3527 0.3527 0.4249 0.3674 0.3339 0.1335 0.2978 0.2913 0.2607 0.2435 0.2202 0.2304 0.2045 0.1946 0.1812 0.1608 0.1702 0.1659 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.74393018 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400933.39304583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03202607 PAW double counting = 61659.41883239 -60037.97206680 entropy T*S EENTRO = 0.00146927 eigenvalues EBANDS = -2421.46150079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08225196 eV energy without entropy = -417.08372123 energy(sigma->0) = -417.08274172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11517 total energy-change (2. order) :-0.4124796E-01 (-0.4672017E-03) number of electron 674.0000009 magnetization 0.8962548 augmentation part 200.1776975 magnetization 0.7483322 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.265883 electrons x Angstroem Tr[quadrupol] -14418.829560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002068 eV added-field ion interaction -13.441201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43386E-01 rms(broyden)= 0.43385E-01 rms(prec ) = 0.47075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 23.0135 4.7201 2.3070 2.3070 1.7808 1.7808 1.4579 1.4579 1.2772 1.1437 1.1437 0.7632 0.7632 0.8149 0.8149 0.7207 0.7207 0.6141 0.5892 0.3527 0.3527 0.4440 0.3850 0.3542 0.1335 0.3146 0.2904 0.2849 0.2486 0.2418 0.2202 0.2298 0.2045 0.1946 0.1812 0.1608 0.1702 0.1657 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.20895654 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400909.06034220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91657117 PAW double counting = 61663.58408448 -60042.18979650 entropy T*S EENTRO = 0.00146629 eigenvalues EBANDS = -2450.13254325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12349993 eV energy without entropy = -417.12496622 energy(sigma->0) = -417.12398869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12350 total energy-change (2. order) :-0.7173535E-01 (-0.8631323E-03) number of electron 674.0000009 magnetization 0.6745131 augmentation part 200.2004239 magnetization 0.5500958 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.195843 electrons x Angstroem Tr[quadrupol] -14417.463105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001122 eV added-field ion interaction -8.731808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51500E-01 rms(broyden)= 0.51499E-01 rms(prec ) = 0.63188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3961 23.0578 6.1531 2.2340 2.2340 1.8013 1.8013 1.8390 1.3834 1.3834 1.1917 1.1917 0.7632 0.7632 0.8763 0.8763 0.7255 0.7255 0.6163 0.5868 0.5868 0.3527 0.3527 0.4342 0.3772 0.3466 0.1335 0.3056 0.2924 0.2829 0.2453 0.2409 0.2202 0.2293 0.2045 0.1946 0.1812 0.1608 0.1702 0.1657 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.91929566 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400876.14008309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76129632 PAW double counting = 61672.82802213 -60051.54213917 entropy T*S EENTRO = 0.00096357 eigenvalues EBANDS = -2487.57069426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19523528 eV energy without entropy = -417.19619885 energy(sigma->0) = -417.19555647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) :-0.7644541E-01 (-0.4320615E-03) number of electron 674.0000009 magnetization 0.3047293 augmentation part 200.2098664 magnetization 0.2054347 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.152708 electrons x Angstroem Tr[quadrupol] -14416.609568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000682 eV added-field ion interaction -6.352994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55085E-01 rms(broyden)= 0.55084E-01 rms(prec ) = 0.67163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 23.2948 7.8563 2.2799 2.2799 2.0977 1.7955 1.7955 1.4310 1.4310 1.2176 1.2176 0.7632 0.7632 0.9178 0.9178 0.7564 0.7564 0.6480 0.6480 0.5752 0.3527 0.3527 0.4380 0.3975 0.3617 0.3354 0.1335 0.3080 0.2903 0.2788 0.2455 0.2407 0.2202 0.2296 0.2045 0.1946 0.1812 0.1608 0.1702 0.1657 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.29854910 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400857.56361078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65406429 PAW double counting = 61681.46860991 -60060.27425846 entropy T*S EENTRO = 0.00067599 eigenvalues EBANDS = -2508.40381430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27168069 eV energy without entropy = -417.27235668 energy(sigma->0) = -417.27190602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11662 total energy-change (2. order) :-0.1065999E+00 (-0.4732795E-03) number of electron 674.0000009 magnetization -0.0289295 augmentation part 200.2147652 magnetization -0.0645916 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.121750 electrons x Angstroem Tr[quadrupol] -14415.980990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000434 eV added-field ion interaction -4.338558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48469E-01 rms(broyden)= 0.48468E-01 rms(prec ) = 0.56538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 23.7368 8.6122 2.4175 2.4175 2.2209 1.7459 1.7459 1.4872 1.4872 1.2199 1.2199 0.9766 0.9766 0.7632 0.7632 0.8035 0.8035 0.6834 0.6834 0.5541 0.5541 0.3527 0.3527 0.4466 0.3798 0.3513 0.1335 0.3198 0.3002 0.2903 0.2771 0.2451 0.2399 0.2202 0.2294 0.2045 0.1946 0.1812 0.1608 0.1702 0.1657 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.31323339 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400843.74567368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53388601 PAW double counting = 61687.19978907 -60066.07574075 entropy T*S EENTRO = 0.00053326 eigenvalues EBANDS = -2524.15241143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37828058 eV energy without entropy = -417.37881384 energy(sigma->0) = -417.37845833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.5610718E-01 (-0.3324064E-03) number of electron 674.0000009 magnetization -0.2793871 augmentation part 200.2139790 magnetization -0.2445132 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.121632 electrons x Angstroem Tr[quadrupol] -14415.892465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000433 eV added-field ion interaction -3.971432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37325E-01 rms(broyden)= 0.37325E-01 rms(prec ) = 0.40553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 23.9848 9.0022 2.5140 2.5140 2.3353 1.7376 1.7376 1.4442 1.4442 1.4120 1.4120 1.0266 1.0266 0.7632 0.7632 0.8299 0.8299 0.7051 0.7051 0.5666 0.5349 0.5081 0.3527 0.3527 0.4107 0.3775 0.3489 0.1335 0.3107 0.2937 0.2937 0.2741 0.2451 0.2400 0.2202 0.2294 0.2045 0.1946 0.1812 0.1608 0.1702 0.1657 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.68036084 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400842.08389299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48791035 PAW double counting = 61686.29098300 -60065.17818421 entropy T*S EENTRO = 0.00059199 eigenvalues EBANDS = -2526.18026029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43438776 eV energy without entropy = -417.43497975 energy(sigma->0) = -417.43458509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11656 total energy-change (2. order) :-0.4499752E-01 (-0.3673226E-03) number of electron 674.0000009 magnetization -0.2138908 augmentation part 200.2079344 magnetization -0.1243903 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.133988 electrons x Angstroem Tr[quadrupol] -14415.667468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction -9.172118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29749E-01 rms(broyden)= 0.29749E-01 rms(prec ) = 0.32515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 23.8819 9.2759 2.5180 2.5180 1.9323 1.9323 1.7367 1.7367 1.8776 1.4050 1.4050 1.0523 1.0523 0.7632 0.7632 0.8336 0.8336 0.7197 0.7197 0.5984 0.5984 0.5629 0.3527 0.3527 0.4467 0.3940 0.3619 0.3528 0.1335 0.3024 0.3024 0.2892 0.2732 0.2452 0.2399 0.2202 0.2294 0.2045 0.1946 0.1812 0.1608 0.1702 0.1657 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.47958260 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400845.03547630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46666535 PAW double counting = 61682.31055445 -60061.16669556 entropy T*S EENTRO = 0.00084275 eigenvalues EBANDS = -2518.08296213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47938528 eV energy without entropy = -417.48022803 energy(sigma->0) = -417.47966620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10926 total energy-change (2. order) :-0.3220476E-01 (-0.1055814E-03) number of electron 674.0000009 magnetization -0.1527766 augmentation part 200.2029899 magnetization -0.0803338 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.144268 electrons x Angstroem Tr[quadrupol] -14415.843203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000609 eV added-field ion interaction -6.862727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23482E-01 rms(broyden)= 0.23482E-01 rms(prec ) = 0.25555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4382 23.8095 7.3363 2.8201 1.8835 1.8835 2.0129 1.6083 1.6083 1.2949 1.2949 0.9572 0.9572 0.7965 0.7965 0.6705 0.6705 0.5709 0.5709 0.4340 0.4340 0.3983 0.3983 0.3547 0.3547 0.1378 0.3358 0.3057 0.2967 0.2903 0.2718 0.2461 0.2398 0.2288 0.2190 0.1946 0.1839 0.1610 0.1698 0.1656 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.78888937 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400846.99153152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44726003 PAW double counting = 61680.31102383 -60059.13572765 entropy T*S EENTRO = 0.00086622 eigenvalues EBANDS = -2518.48047386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51159004 eV energy without entropy = -417.51245626 energy(sigma->0) = -417.51187878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11675 total energy-change (2. order) : 0.2263988E-01 (-0.1481473E-03) number of electron 674.0000009 magnetization -0.0071246 augmentation part 200.1930669 magnetization 0.0521307 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.183767 electrons x Angstroem Tr[quadrupol] -14416.047436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000988 eV added-field ion interaction -13.676301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14064E-01 rms(broyden)= 0.14062E-01 rms(prec ) = 0.16103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4507 23.4282 8.6585 2.8415 1.8419 1.8419 1.7928 1.7928 1.8147 1.3542 1.3542 0.9958 0.9958 0.7889 0.7889 0.8117 0.8117 0.5869 0.5869 0.4990 0.4990 0.3881 0.3881 0.3626 0.3626 0.1279 0.3481 0.3051 0.3051 0.2897 0.2758 0.2684 0.2464 0.2399 0.2289 0.2188 0.1945 0.1837 0.1613 0.1699 0.1644 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.97493649 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400859.71219800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51046376 PAW double counting = 61671.17180102 -60049.91235221 entropy T*S EENTRO = 0.00125765 eigenvalues EBANDS = -2499.07096241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48895016 eV energy without entropy = -417.49020780 energy(sigma->0) = -417.48936937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11106 total energy-change (2. order) :-0.3417477E-01 (-0.7841227E-04) number of electron 674.0000009 magnetization 0.0394331 augmentation part 200.1878477 magnetization 0.0596342 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.189626 electrons x Angstroem Tr[quadrupol] -14416.214697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001052 eV added-field ion interaction -9.586155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74302E-02 rms(broyden)= 0.74292E-02 rms(prec ) = 0.81235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 23.3653 9.8358 2.8042 1.8384 1.8384 1.8845 1.8845 1.6990 1.3918 1.3918 1.3980 0.9083 0.9083 0.7834 0.7834 0.7948 0.6022 0.6022 0.5156 0.5156 0.4417 0.3918 0.3710 0.3710 0.1323 0.3519 0.3515 0.3100 0.2976 0.2896 0.2737 0.2544 0.2466 0.2399 0.2288 0.2188 0.1946 0.1837 0.1613 0.1699 0.1656 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.06501872 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400859.98534461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48392888 PAW double counting = 61671.33968530 -60050.06251028 entropy T*S EENTRO = 0.00112185 eigenvalues EBANDS = -2502.91312833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52312493 eV energy without entropy = -417.52424678 energy(sigma->0) = -417.52349888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10831 total energy-change (2. order) :-0.3583485E-01 (-0.4132995E-04) number of electron 674.0000009 magnetization 0.0027956 augmentation part 200.1853427 magnetization 0.0065738 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.196682 electrons x Angstroem Tr[quadrupol] -14415.958857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001132 eV added-field ion interaction -14.050663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57490E-02 rms(broyden)= 0.57482E-02 rms(prec ) = 0.68086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 23.5018 10.5664 2.7808 1.8378 1.8378 1.8989 1.8989 1.9243 1.4207 1.4207 1.4090 0.9743 0.9743 0.7892 0.7892 0.8011 0.6434 0.5900 0.5900 0.5056 0.5056 0.1352 0.3927 0.3674 0.3674 0.3718 0.1613 0.1698 0.1656 0.1644 0.1836 0.1946 0.3477 0.2188 0.2288 0.2399 0.2461 0.2504 0.3169 0.3070 0.2997 0.2730 0.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.60043036 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400859.90607095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44893707 PAW double counting = 61671.07626695 -60049.79093369 entropy T*S EENTRO = 0.00115153 eigenvalues EBANDS = -2498.53684460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55895977 eV energy without entropy = -417.56011131 energy(sigma->0) = -417.55934362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9543 total energy-change (2. order) :-0.2436769E-01 (-0.1594030E-04) number of electron 674.0000009 magnetization -0.0071145 augmentation part 200.1865261 magnetization 0.0000120 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.204340 electrons x Angstroem Tr[quadrupol] -14415.862760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001222 eV added-field ion interaction -16.426733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55879E-02 rms(broyden)= 0.55876E-02 rms(prec ) = 0.73381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 23.5242 11.0174 2.7762 1.8403 1.8403 1.9484 1.9484 2.0701 1.4291 1.4291 1.2014 1.1227 1.1227 0.7902 0.7902 0.7859 0.6898 0.6898 0.5878 0.5878 0.4806 0.4806 0.1378 0.3633 0.3633 0.3923 0.3808 0.1612 0.1698 0.1656 0.1644 0.1834 0.1946 0.3486 0.2188 0.2288 0.2399 0.2459 0.2459 0.2725 0.3142 0.3060 0.2952 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.22427071 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400860.05363234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42086202 PAW double counting = 61670.14434164 -60048.86050299 entropy T*S EENTRO = 0.00115600 eigenvalues EBANDS = -2496.00792605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58332746 eV energy without entropy = -417.58448346 energy(sigma->0) = -417.58371280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8798 total energy-change (2. order) :-0.7584487E-02 (-0.7115171E-05) number of electron 674.0000009 magnetization -0.0609038 augmentation part 200.1870683 magnetization -0.0535419 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.210003 electrons x Angstroem Tr[quadrupol] -14415.854473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001290 eV added-field ion interaction -17.508512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45922E-02 rms(broyden)= 0.45920E-02 rms(prec ) = 0.58503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 19.4554 8.4274 2.3420 2.3420 1.7287 1.7287 1.8800 1.3281 1.3281 1.0745 1.0745 0.8145 0.8145 0.7781 0.7781 0.7192 0.5884 0.5884 0.3756 0.3756 0.4116 0.4116 0.3610 0.3610 0.1607 0.1695 0.1657 0.1644 0.1929 0.2019 0.3171 0.3099 0.2286 0.2286 0.2424 0.2520 0.2480 0.2900 0.2768 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.14242294 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400860.83792736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41267207 PAW double counting = 61669.51024967 -60048.22638661 entropy T*S EENTRO = 0.00118580 eigenvalues EBANDS = -2494.14123201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59091195 eV energy without entropy = -417.59209775 energy(sigma->0) = -417.59130722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8222 total energy-change (2. order) :-0.7210421E-03 (-0.4063027E-05) number of electron 674.0000009 magnetization -0.0358655 augmentation part 200.1880236 magnetization -0.0168810 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.215337 electrons x Angstroem Tr[quadrupol] -14415.901331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001357 eV added-field ion interaction -18.595744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53419E-02 rms(broyden)= 0.53415E-02 rms(prec ) = 0.59806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 19.7064 9.1348 2.3953 2.3953 1.7534 1.7534 1.8660 1.3828 1.3828 1.0657 1.0512 1.0512 0.8450 0.8450 0.7437 0.7437 0.5894 0.5894 0.4801 0.4801 0.1219 0.4088 0.4088 0.3694 0.3694 0.3354 0.1620 0.1706 0.1658 0.1644 0.1953 0.2045 0.3079 0.2957 0.2816 0.2816 0.2727 0.2276 0.2498 0.2454 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.05512453 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400862.49554213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41341152 PAW double counting = 61668.78374632 -60047.50029635 entropy T*S EENTRO = 0.00120597 eigenvalues EBANDS = -2491.39738640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59163299 eV energy without entropy = -417.59283896 energy(sigma->0) = -417.59203498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7761 total energy-change (2. order) :-0.2236504E-02 (-0.3334429E-05) number of electron 674.0000009 magnetization -0.0101048 augmentation part 200.1870761 magnetization 0.0027920 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.219642 electrons x Angstroem Tr[quadrupol] -14415.915328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001411 eV added-field ion interaction -18.967551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26307E-02 rms(broyden)= 0.26304E-02 rms(prec ) = 0.27682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 19.7462 9.9674 2.5344 2.5344 1.7969 1.7969 1.8370 1.7741 1.2549 1.2549 1.1065 1.1065 0.8117 0.8117 0.7692 0.7692 0.5892 0.5892 0.5057 0.4707 0.4707 0.4443 0.1251 0.4074 0.3682 0.3682 0.3342 0.1620 0.1706 0.1658 0.1644 0.1952 0.2034 0.3092 0.2943 0.2799 0.2799 0.2724 0.2276 0.2503 0.2455 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.68326329 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400863.35906350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41470587 PAW double counting = 61669.01745946 -60047.73325554 entropy T*S EENTRO = 0.00121197 eigenvalues EBANDS = -2490.16629459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59386950 eV energy without entropy = -417.59508147 energy(sigma->0) = -417.59427349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7749 total energy-change (2. order) :-0.1818043E-02 (-0.3292371E-05) number of electron 674.0000009 magnetization -0.0031155 augmentation part 200.1863501 magnetization 0.0026888 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.224343 electrons x Angstroem Tr[quadrupol] -14416.043163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001472 eV added-field ion interaction -17.365372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14896E-02 rms(broyden)= 0.14891E-02 rms(prec ) = 0.16975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 19.6967 10.4416 3.1184 2.3454 1.7785 1.7785 2.1204 1.7777 1.1856 1.1856 1.0573 0.9984 0.9984 0.8478 0.8478 0.7609 0.7609 0.5960 0.5960 0.4737 0.4737 0.4226 0.4226 0.1275 0.3938 0.3672 0.3471 0.1619 0.1706 0.1658 0.1644 0.1953 0.2033 0.3297 0.3092 0.2938 0.2799 0.2764 0.2721 0.2279 0.2504 0.2403 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.28538094 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400864.49230383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41628857 PAW double counting = 61669.06488455 -60047.77881784 entropy T*S EENTRO = 0.00120068 eigenvalues EBANDS = -2490.64042415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59568754 eV energy without entropy = -417.59688822 energy(sigma->0) = -417.59608777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6843 total energy-change (2. order) :-0.8728965E-03 (-0.1315490E-05) number of electron 674.0000009 magnetization 0.0012086 augmentation part 200.1862958 magnetization 0.0044133 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.227542 electrons x Angstroem Tr[quadrupol] -14416.142545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001515 eV added-field ion interaction -16.255258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10945E-02 rms(broyden)= 0.10939E-02 rms(prec ) = 0.12546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 19.8681 10.8598 3.2446 2.2513 2.2513 1.7549 1.7549 1.7340 1.2005 1.2005 1.1681 1.1681 1.1211 0.8341 0.8341 0.7747 0.7747 0.6007 0.6007 0.5086 0.5086 0.5128 0.1057 0.4197 0.3944 0.3678 0.3678 0.3490 0.1615 0.1658 0.1644 0.1701 0.1953 0.2031 0.3231 0.3083 0.2943 0.2829 0.2739 0.2710 0.2280 0.2489 0.2403 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.39545314 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400865.35664837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41684641 PAW double counting = 61668.85155182 -60047.56356512 entropy T*S EENTRO = 0.00121398 eigenvalues EBANDS = -2490.88951585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59656044 eV energy without entropy = -417.59777442 energy(sigma->0) = -417.59696510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6383 total energy-change (2. order) :-0.4141598E-03 (-0.6087823E-06) number of electron 674.0000009 magnetization 0.0042700 augmentation part 200.1863060 magnetization 0.0059838 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.229132 electrons x Angstroem Tr[quadrupol] -14416.191433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001536 eV added-field ion interaction -15.685150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61657E-03 rms(broyden)= 0.61575E-03 rms(prec ) = 0.69951E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2260 12.2120 9.4730 2.9085 2.4259 2.0740 1.4910 1.4910 1.6647 1.6647 1.0414 1.0414 0.9366 0.9366 0.7909 0.7909 0.6468 0.6158 0.5678 0.5678 0.4313 0.4313 0.1197 0.3811 0.1987 0.1619 0.1704 0.1656 0.1644 0.3598 0.3471 0.3438 0.3141 0.3083 0.2943 0.2276 0.2404 0.2484 0.2454 0.2716 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.96553904 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400865.76676507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41718569 PAW double counting = 61668.72701806 -60047.43730714 entropy T*S EENTRO = 0.00121507 eigenvalues EBANDS = -2491.05196379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59697460 eV energy without entropy = -417.59818966 energy(sigma->0) = -417.59737962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5331 total energy-change (2. order) :-0.3326173E-03 (-0.4134940E-06) number of electron 674.0000009 magnetization 0.0028837 augmentation part 200.1862597 magnetization 0.0033974 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.230155 electrons x Angstroem Tr[quadrupol] -14416.199963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001550 eV added-field ion interaction -15.755235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60617E-03 rms(broyden)= 0.60536E-03 rms(prec ) = 0.80060E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2278 12.3334 9.4607 3.0978 2.4580 1.5078 1.5078 2.0314 1.8214 1.8214 1.1056 1.1056 0.9438 0.9438 0.7884 0.7884 0.6420 0.6420 0.5602 0.5602 0.5310 0.4295 0.4295 0.1266 0.3834 0.3639 0.1989 0.1620 0.1656 0.1644 0.1706 0.3397 0.3337 0.3104 0.3057 0.2946 0.2276 0.2405 0.2456 0.2484 0.2718 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.89544030 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400866.05739896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41774285 PAW double counting = 61668.78209465 -60047.49198235 entropy T*S EENTRO = 0.00121190 eigenvalues EBANDS = -2490.69251915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59730721 eV energy without entropy = -417.59851912 energy(sigma->0) = -417.59771118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4310 total energy-change (2. order) :-0.3101100E-03 (-0.2196521E-06) number of electron 674.0000009 magnetization 0.0017567 augmentation part 200.1863176 magnetization 0.0022724 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.230836 electrons x Angstroem Tr[quadrupol] -14416.207601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001559 eV added-field ion interaction -15.801789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38603E-03 rms(broyden)= 0.38480E-03 rms(prec ) = 0.46857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 12.4344 9.4262 3.2738 2.4907 2.1386 2.1386 1.5050 1.5050 1.8098 1.1736 1.0084 1.0084 1.0382 0.8058 0.8058 0.7735 0.6521 0.6099 0.5447 0.5447 0.4345 0.4345 0.1237 0.3815 0.3815 0.1623 0.1705 0.1657 0.1644 0.1976 0.3400 0.3278 0.3278 0.2277 0.2404 0.2448 0.2485 0.3028 0.3028 0.2935 0.2717 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.84887800 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400866.25691552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41776219 PAW double counting = 61668.77332125 -60047.48321879 entropy T*S EENTRO = 0.00121655 eigenvalues EBANDS = -2490.44676455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59761732 eV energy without entropy = -417.59883387 energy(sigma->0) = -417.59802284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4015 total energy-change (2. order) :-0.2124507E-03 (-0.1438727E-06) number of electron 674.0000009 magnetization -0.0003783 augmentation part 200.1863776 magnetization 0.0000604 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.231407 electrons x Angstroem Tr[quadrupol] -14416.179194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001567 eV added-field ion interaction -16.531308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30446E-03 rms(broyden)= 0.30292E-03 rms(prec ) = 0.35563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2318 12.5692 9.4089 3.3983 2.4038 2.4038 2.2265 1.5047 1.5047 1.8472 1.2219 1.0658 1.0658 0.9385 0.9385 0.7686 0.7686 0.6586 0.6165 0.5617 0.5617 0.5358 0.4345 0.4345 0.1305 0.3832 0.3745 0.1971 0.1705 0.1624 0.1656 0.1644 0.3399 0.2276 0.3297 0.2404 0.2449 0.2484 0.3164 0.3048 0.2947 0.2716 0.2755 0.2859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.11935085 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400866.42276748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41785796 PAW double counting = 61668.78097027 -60047.49101555 entropy T*S EENTRO = 0.00121732 eigenvalues EBANDS = -2489.55154670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59782977 eV energy without entropy = -417.59904710 energy(sigma->0) = -417.59823555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.1007206E-03 (-0.6659503E-07) number of electron 674.0000009 magnetization -0.0024080 augmentation part 200.1863774 magnetization -0.0016375 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.231934 electrons x Angstroem Tr[quadrupol] -14416.150088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001574 eV added-field ion interaction -17.261015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28660E-03 rms(broyden)= 0.28497E-03 rms(prec ) = 0.34296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 12.8008 9.6106 3.6878 2.5473 2.5473 2.1629 1.5045 1.5045 1.8858 1.5025 1.1415 1.1415 0.9491 0.9491 0.7686 0.7686 0.7377 0.6501 0.6138 0.5618 0.5618 0.4330 0.4330 0.1358 0.4031 0.3825 0.1973 0.1706 0.1628 0.1657 0.1645 0.3552 0.3399 0.3351 0.2276 0.2405 0.2445 0.2485 0.3073 0.3073 0.2935 0.2716 0.2772 0.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.38963713 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400866.57729871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41796660 PAW double counting = 61668.75499872 -60047.46497163 entropy T*S EENTRO = 0.00121837 eigenvalues EBANDS = -2488.66758453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59793050 eV energy without entropy = -417.59914887 energy(sigma->0) = -417.59833662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3502 total energy-change (2. order) :-0.1145504E-03 (-0.6971860E-07) number of electron 674.0000009 magnetization -0.0002495 augmentation part 200.1863584 magnetization 0.0008114 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.232527 electrons x Angstroem Tr[quadrupol] -14416.122237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001582 eV added-field ion interaction -17.998871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23404E-03 rms(broyden)= 0.23204E-03 rms(prec ) = 0.25260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 11.6671 4.8581 4.8581 2.4033 2.4033 2.0377 1.7595 1.3007 1.3007 1.1032 1.1032 1.0225 0.8014 0.8014 0.7754 0.5821 0.5821 0.6469 0.6033 0.5463 0.1012 0.4330 0.1713 0.1703 0.1644 0.1654 0.3902 0.3796 0.2254 0.3451 0.3251 0.3251 0.3073 0.3073 0.2406 0.2516 0.2628 0.2784 0.2784 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.65177251 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400866.77000613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41812893 PAW double counting = 61668.73801348 -60047.44806499 entropy T*S EENTRO = 0.00121882 eigenvalues EBANDS = -2487.73721121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59804505 eV energy without entropy = -417.59926387 energy(sigma->0) = -417.59845132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3693 total energy-change (2. order) :-0.6596738E-04 (-0.8078299E-07) number of electron 674.0000009 magnetization -0.0012241 augmentation part 200.1862838 magnetization -0.0008255 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.233010 electrons x Angstroem Tr[quadrupol] -14416.092281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001588 eV added-field ion interaction -18.731483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16751E-03 rms(broyden)= 0.16471E-03 rms(prec ) = 0.19737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 11.8231 5.0767 5.0767 2.4679 2.4679 2.0563 1.9577 1.2130 1.2130 1.2446 1.2446 1.0117 0.8070 0.8070 0.7324 0.7324 0.5627 0.5627 0.6372 0.5914 0.4998 0.1132 0.1720 0.1699 0.1645 0.1654 0.4077 0.3801 0.3801 0.2245 0.3292 0.3292 0.2406 0.3066 0.3066 0.3079 0.2520 0.2610 0.2692 0.2787 0.2787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.91915406 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400866.93726388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41848177 PAW double counting = 61668.77275287 -60047.48296808 entropy T*S EENTRO = 0.00121663 eigenvalues EBANDS = -2486.83758793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59811101 eV energy without entropy = -417.59932764 energy(sigma->0) = -417.59851656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3250 total energy-change (2. order) :-0.5178501E-04 (-0.4193531E-07) number of electron 674.0000009 magnetization -0.0006784 augmentation part 200.1863081 magnetization -0.0001319 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.232216 electrons x Angstroem Tr[quadrupol] -14416.586403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001578 eV added-field ion interaction -8.967823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69367E-03 rms(broyden)= 0.69296E-03 rms(prec ) = 0.10132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 11.8859 5.2981 5.2981 2.5009 2.5009 2.0456 1.9591 1.6277 1.6277 1.2916 1.0509 1.0509 0.7785 0.7785 0.8491 0.7418 0.6041 0.6041 0.0404 0.6405 0.6088 0.5560 0.4311 0.1709 0.1709 0.1645 0.1653 0.3863 0.3820 0.3582 0.2246 0.3310 0.2405 0.2483 0.3144 0.3144 0.3040 0.3040 0.2610 0.2690 0.2788 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.68282448 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400866.97466295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41846275 PAW double counting = 61668.75718263 -60047.46746740 entropy T*S EENTRO = 0.00122166 eigenvalues EBANDS = -2496.56382751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59816280 eV energy without entropy = -417.59938446 energy(sigma->0) = -417.59857002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2338 total energy-change (2. order) :-0.9165691E-05 (-0.4094350E-08) number of electron 674.0000009 magnetization -0.0006784 augmentation part 200.1863081 magnetization -0.0001319 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.232096 electrons x Angstroem Tr[quadrupol] -14416.797144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001576 eV added-field ion interaction -4.808290 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.84235975 Ewald energy TEWEN = 350923.59747024 -Hartree energ DENC = -400866.96881195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41842985 PAW double counting = 61668.75172793 -60047.46201332 entropy T*S EENTRO = 0.00122024 eigenvalues EBANDS = -2500.72918801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59817196 eV energy without entropy = -417.59939220 energy(sigma->0) = -417.59857871 -------------------------------------------------------------------------------------------------------- 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 -73.7821 2 -73.7799 3 -73.7867 4 -73.7728 5 -73.7810 6 -73.7583 7 -73.7778 8 -73.7763 9 -73.7676 10 -73.7755 11 -73.7778 12 -73.7803 13 -73.7648 14 -73.7747 15 -73.7761 16 -73.7601 17 -74.3020 18 -74.2946 19 -74.3053 20 -74.2947 21 -74.2971 22 -74.2977 23 -74.2922 24 -74.2772 25 -74.3007 26 -74.3060 27 -74.2931 28 -74.2848 29 -74.3105 30 -74.3058 31 -74.2748 32 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0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65906 E6 (eV) : -19.9054 E8 (eV) : -17.7537 % 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 386602.96352385785.40436************ -265.47534 126.13324 180.07159 Hartree396823.73618396175.26394************ -142.29565 105.97107 186.25201 E(xc) -2990.25360 -2990.96396 -3010.25726 -0.49559 0.08908 -0.11191 Local ************************801404.29841 385.98121 -226.56157 -366.39202 n-local 307.84006 307.66296 242.70842 0.08285 -0.69153 -0.86785 augment 3335.68629 3336.64240 3451.65809 0.87168 -0.81632 -0.09506 Kinetic 9846.61718 9852.81103 10181.79397 20.54253 -4.15871 1.06475 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.62621 -39.55957 -26.61057 0.00969 -0.01009 -0.03663 ------------------------------------------------------------------------------------- Total -65.80197 -68.04738 0.08287 -0.77861 -0.04483 -0.11511 in kB -34.08917 -35.25242 0.04293 -0.40337 -0.02322 -0.05963 external pressure = -23.10 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 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.764E+00 0.464E+00 0.286E+04 0.762E+00 -.451E+00 -.286E+04 -.534E-03 -.148E-01 -.990E+00 0.935E-03 0.596E-03 0.112E-01 -.143E+00 -.763E+00 0.287E+04 0.136E+00 0.768E+00 -.286E+04 0.551E-02 -.445E-02 -.100E+01 0.173E-03 0.619E-03 0.114E-01 -.301E+00 -.189E+00 0.287E+04 0.301E+00 0.202E+00 -.286E+04 0.258E-02 -.976E-02 -.100E+01 -.732E-03 0.574E-03 0.107E-01 -.109E+00 -.770E+00 0.287E+04 0.105E+00 0.788E+00 -.287E+04 0.446E-02 -.188E-01 -.105E+01 -.688E-03 0.600E-04 0.109E-01 -.386E+00 -.724E-01 0.286E+04 0.381E+00 0.354E-01 -.286E+04 0.819E-02 0.377E-01 -.101E+01 0.928E-03 0.709E-04 0.116E-01 -.174E+01 -.773E+00 0.286E+04 0.167E+01 0.746E+00 -.286E+04 0.728E-01 0.332E-01 -.103E+01 0.187E-03 -.880E-03 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0.681E+01 -.197E+01 -.138E-03 0.114E-03 -.696E-02 ----------------------------------------------------------------------------------------------- -.264E+02 0.134E+02 -.349E+01 -.199E-12 -.256E-12 -.141E-10 0.264E+02 -.134E+02 0.188E+01 -.131E-02 -.462E-03 0.162E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05199 6.38778 29.04991 -0.002081 -0.000877 0.014195 9.66721 8.78574 29.04810 -0.001480 0.001378 0.007524 8.28232 6.38772 29.05108 0.001603 0.003807 0.017656 6.89554 8.78770 29.04560 -0.000632 -0.000292 0.008845 12.43898 3.98516 0.00043 0.004043 0.000794 0.025891 11.05258 1.58607 29.04748 0.002236 0.004776 0.024670 9.66754 3.98560 29.04666 0.001403 0.000885 0.014718 2.73737 1.58700 29.05226 0.005422 0.006159 0.028271 15.21040 8.78858 29.04852 -0.001052 0.000186 0.006828 13.82383 6.38766 29.05148 -0.004298 -0.004367 0.017554 12.43879 8.78711 29.04734 0.000287 -0.000242 0.011146 5.51013 6.38758 29.05237 0.001245 0.001447 0.013858 8.28267 1.58493 29.04788 0.001011 0.001678 0.019721 6.89616 3.98599 29.05210 -0.003116 0.000516 0.008107 5.50978 1.58497 29.05210 -0.008161 -0.000689 0.022994 4.12315 3.98603 29.04992 -0.004917 -0.001539 0.029199 12.43867 7.18326 2.29501 -0.001487 0.000888 -0.041393 11.05507 4.78497 2.29348 -0.005103 -0.000484 -0.033494 9.66761 7.18494 2.30023 0.004508 -0.001328 -0.042171 13.82925 4.78193 2.30540 -0.007899 -0.000526 -0.036953 11.05159 9.58570 2.29455 0.004684 -0.002194 -0.039332 4.12412 2.38980 2.30650 0.008300 -0.008170 -0.014549 8.28369 9.58757 2.29146 0.003280 -0.003235 -0.037596 12.45043 2.39043 2.30580 -0.005223 -0.009697 -0.036592 8.28116 4.78572 2.29423 0.010849 -0.011013 -0.051062 6.89674 7.18508 2.29590 0.005423 0.001883 -0.052756 5.50707 4.78317 2.30059 0.011755 0.000435 -0.068020 15.21059 7.18011 2.29416 -0.005693 0.016680 -0.061822 9.66951 2.38457 2.29534 0.001945 0.005124 -0.033294 13.82513 9.58709 2.29471 -0.004223 0.003005 -0.042504 6.88942 2.38756 2.29636 0.013074 -0.014475 -0.049253 16.59859 9.58760 2.29248 0.006238 0.015839 -0.052410 5.50332 3.18262 4.56277 -0.017978 0.006521 -0.008756 4.12639 5.58165 4.55813 0.005165 -0.009501 0.000196 2.75692 3.18822 4.58913 -0.005562 0.006122 0.013446 12.43715 5.57911 4.55181 -0.005950 0.002013 -0.015814 6.89980 0.78200 4.54971 -0.007813 0.001371 -0.016262 11.05635 7.98158 4.55001 0.003013 -0.000040 -0.019428 4.12418 0.77631 4.55228 -0.004642 -0.004288 -0.004846 13.82850 7.98478 4.54409 0.000118 0.011380 -0.033003 9.66753 5.57680 4.55481 0.004915 -0.004369 -0.019995 8.28546 3.17475 4.54214 0.014034 -0.013314 -0.051902 6.90148 5.58360 4.54732 0.015557 0.029688 -0.070777 11.05770 3.17772 4.54811 0.016159 -0.005420 -0.015785 8.28029 7.98161 4.55077 0.000760 0.009268 -0.023829 1.35281 0.78252 4.54771 0.016286 0.014521 -0.008886 5.50824 7.98772 4.54071 -0.000290 0.032727 -0.058511 9.66955 0.78104 4.55398 0.011257 0.008714 -0.025432 6.91413 3.96841 6.79044 -0.016210 0.007809 -0.000877 5.51540 1.55687 6.84132 -0.024777 -0.007002 0.037264 4.12235 3.99001 6.89821 -0.062626 0.016532 0.134145 8.28797 1.56861 6.85577 0.004971 -0.017891 0.029400 5.52724 6.40366 6.81734 -0.032555 0.029723 0.003632 15.21254 8.77849 6.84690 0.000440 0.019655 0.032864 13.81285 6.39138 6.82883 -0.002951 0.025463 0.040221 12.44141 8.77443 6.84398 -0.006122 0.005580 0.040442 2.73470 1.55792 6.84557 0.010790 0.021445 0.064481 12.42469 3.97478 6.84576 0.003414 0.010015 0.058947 11.05378 1.57241 6.84664 0.008262 0.005599 0.043208 9.67641 3.97392 6.85031 0.017338 0.005246 0.031746 9.66852 8.76832 6.84488 0.002470 0.017583 0.043098 8.29170 6.37705 6.86431 0.035480 0.033331 0.008972 6.89950 8.77390 6.84359 0.010904 0.028620 0.034534 11.04986 6.37430 6.84725 0.007959 0.012814 0.043273 7.59752 3.54717 9.42642 0.083033 -0.404457 -0.259404 7.57214 5.07540 9.18188 -0.726067 -0.560694 0.144706 5.35863 4.37205 9.36096 -0.509451 0.053640 -0.187216 4.15640 5.39249 9.31566 -0.085605 0.045508 -0.086865 6.97210 4.29455 9.42190 1.030391 0.645324 -0.259075 4.36775 4.44524 9.20401 0.076752 -0.334390 0.094896 8.67711 4.33234 11.60562 0.766319 -0.485605 0.143275 6.56716 5.52842 11.93547 0.079304 -1.070467 0.398702 7.27440 4.23909 11.92793 -0.748432 1.804873 0.147236 ----------------------------------------------------------------------------------- total drift: 0.000352 0.000392 0.008943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2572356060 eV energy without entropy= -455.2584558428 energy(sigma->0) = -455.25764235 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.790 6 0.375 0.212 7.204 7.792 7 0.375 0.213 7.202 7.790 8 0.375 0.213 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 7.791 14 0.375 0.213 7.202 7.791 15 0.375 0.213 7.202 7.790 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 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 0.365 0.273 7.197 7.836 26 0.366 0.273 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 0.272 7.200 7.837 32 0.365 0.273 7.195 7.834 33 0.366 0.276 7.195 7.838 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.838 38 0.365 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.276 7.197 7.839 43 0.367 0.276 7.199 7.841 44 0.366 0.273 7.199 7.838 45 0.365 0.273 7.200 7.838 46 0.366 0.274 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 7.810 50 0.374 0.213 7.210 7.798 51 0.352 0.226 7.181 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 7.794 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 7.800 61 0.377 0.217 7.199 7.793 62 0.378 0.218 7.208 7.805 63 0.377 0.218 7.199 7.794 64 0.377 0.217 7.200 7.794 65 1.167 0.638 0.360 2.164 66 1.107 0.584 0.323 2.014 67 1.140 0.716 0.340 2.196 68 1.172 0.627 0.351 2.150 69 0.148 0.641 0.000 0.789 70 0.147 0.639 0.000 0.786 71 0.155 0.625 0.000 0.780 72 0.155 0.621 0.000 0.776 73 0.521 0.697 0.107 1.325 -------------------------------------------------- tot 29.40 21.43 462.31 513.14 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): 4740.188 User time (sec): 4410.217 System time (sec): 329.971 Elapsed time (sec): 4744.676 Maximum memory used (kb): 211872. Average memory used (kb): N/A Minor page faults: 479743 Major page faults: 5 Voluntary context switches: 3045