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 2024.09.18 12:02:41 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.80 19 2.80 3 0.414 0.665 0.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.80 26 2.80 19 2.80 4 0.164 0.915 0.000- 8 2.77 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 7 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 29 2.80 32 2.80 24 2.81 7 0.664 0.415 0.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 18 2.80 29 2.80 25 2.80 8 0.164 0.165 0.000- 5 2.77 4 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80 22 2.80 9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 11 0.664 0.915 0.000- 15 2.77 10 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 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.80 27 2.80 13 0.664 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 0.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.80 22 2.80 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 27 2.80 20 2.80 22 2.80 17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.76 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 21 2.77 26 2.77 17 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 36 2.76 34 2.76 22 2.76 27 2.76 24 2.76 28 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.80 2 2.80 11 2.80 22 0.247 0.249 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 35 2.77 23 2.77 21 2.77 16 2.80 8 2.80 15 2.80 23 0.248 0.998 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 26 2.77 22 2.77 8 2.79 2 2.79 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 29 2.78 32 2.78 35 2.78 8 2.80 5 2.80 6 2.81 25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77 29 2.77 14 2.79 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 2.80 27 0.248 0.498 0.079- 43 2.76 34 2.76 20 2.76 22 2.77 33 2.77 28 2.77 31 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 40 2.75 47 2.76 27 2.77 20 2.77 34 2.77 26 2.77 17 2.77 30 2.78 32 2.78 12 2.79 10 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.497 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.78 24 2.78 9 2.80 4 2.80 6 2.80 33 0.331 0.331 0.157- 35 2.75 22 2.76 34 2.76 27 2.77 31 2.77 39 2.77 49 2.77 43 2.78 37 2.78 42 2.78 50 2.80 51 2.82 34 0.082 0.581 0.157- 35 2.76 27 2.76 20 2.76 33 2.76 28 2.77 43 2.77 47 2.77 40 2.77 36 2.77 53 2.79 55 2.79 51 2.83 35 0.082 0.332 0.158- 33 2.75 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 46 2.79 44 2.79 58 2.79 57 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.76 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.80 37 0.582 0.081 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.831 0.156- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 33 2.77 46 2.77 37 2.78 50 2.79 57 2.79 61 2.81 40 0.832 0.831 0.156- 28 2.75 17 2.76 30 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- 25 2.76 18 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.81 62 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.75 25 2.76 48 2.77 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.331 0.581 0.157- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.78 33 2.78 42 2.78 49 2.78 53 2.78 62 2.81 44 0.832 0.331 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.79 58 2.79 60 2.80 59 2.81 45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.80 62 2.82 46 0.081 0.081 0.156- 24 2.76 32 2.76 23 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77 35 2.79 57 2.79 59 2.80 63 2.81 47 0.081 0.832 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 34 2.77 43 2.78 53 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 30 2.76 32 2.76 42 2.77 29 2.77 47 2.77 37 2.77 46 2.77 44 2.77 40 2.77 59 2.80 54 2.80 52 2.80 49 0.417 0.413 0.234- 66 2.71 60 2.76 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 65 2.78 50 2.79 51 2.80 53 2.80 50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 51 2.80 33 2.80 51 0.165 0.414 0.237- 58 2.79 55 2.79 57 2.79 50 2.80 49 2.80 53 2.80 35 2.80 33 2.82 34 2.83 52 0.666 0.164 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.165 0.666 0.235- 63 2.74 54 2.76 62 2.76 47 2.78 43 2.78 34 2.79 51 2.80 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 47 2.80 40 2.80 55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 36 2.79 51 2.79 40 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.165 0.162 0.235- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 46 2.79 58 2.79 51 2.79 39 2.79 58 0.914 0.414 0.236- 60 2.75 64 2.76 59 2.77 55 2.79 35 2.79 51 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.77 44 2.80 41 2.81 42 2.81 61 0.416 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.416 0.664 0.236- 66 2.75 64 2.76 61 2.76 53 2.76 49 2.77 60 2.77 63 2.77 41 2.81 43 2.81 45 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.79 47 2.80 46 2.81 64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.498 0.369 0.326- 69 0.93 66 1.58 67 2.36 49 2.78 66 0.416 0.531 0.316- 69 0.98 65 1.58 67 2.31 49 2.71 62 2.75 67 0.255 0.457 0.323- 70 0.98 68 1.56 66 2.31 65 2.36 68 0.096 0.563 0.321- 70 0.97 67 1.56 69 0.412 0.450 0.328- 65 0.93 66 0.98 70 0.164 0.466 0.315- 68 0.97 67 0.98 71 0.559 0.446 0.397- 72 0.300 0.574 0.410- 73 0.435 0.445 0.406- 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) 0.664255480 0.665201550 0.000128190 0.414375220 0.915053430 0.000100230 0.414367210 0.665174810 0.000147330 0.164323120 0.915187470 0.000036890 0.914338290 0.415049810 0.000162460 0.914291000 0.165105670 0.000050740 0.664373270 0.415085170 0.000053830 0.164268690 0.165146370 0.000148910 0.914255730 0.915266050 0.000098090 0.914246750 0.665231370 0.000146120 0.664324240 0.915138250 0.000070070 0.164320110 0.665200970 0.000165490 0.664478650 0.165039290 0.000069010 0.414422690 0.415100770 0.000166790 0.414420480 0.165061020 0.000155830 0.164332500 0.415116190 0.000099620 0.747765370 0.748213280 0.079051420 0.747818800 0.498410230 0.079007270 0.497740080 0.748347730 0.079167640 0.998180610 0.498174160 0.079310740 0.497596840 0.998356950 0.079037620 0.247473760 0.248804820 0.079281130 0.247811030 0.998473870 0.078973340 0.998182200 0.248805860 0.079280360 0.497616800 0.498510200 0.079040160 0.247770010 0.748376900 0.079065320 0.247504420 0.498240080 0.079256190 0.997986170 0.747879000 0.079084030 0.747907220 0.248287730 0.079025990 0.747729200 0.998471230 0.079040840 0.497157330 0.248627800 0.079108460 0.997756340 0.998432030 0.079001460 0.330612570 0.331433260 0.156878220 0.081576560 0.581082230 0.156832700 0.082416960 0.331910660 0.157514410 0.831293960 0.581088700 0.156505040 0.581624870 0.081390740 0.156403180 0.581558170 0.831194650 0.156465740 0.331519180 0.080890940 0.156479090 0.831533610 0.831379970 0.156308570 0.581524640 0.580837580 0.156577430 0.581899740 0.330751130 0.156237740 0.331485640 0.581387360 0.156525130 0.831688920 0.330962730 0.156388880 0.331246660 0.831198210 0.156490600 0.081147380 0.081364080 0.156343810 0.081004450 0.831500290 0.156312610 0.831413460 0.081272810 0.156610340 0.417404900 0.413251500 0.234405840 0.416606880 0.161930790 0.235387750 0.164706620 0.414312690 0.237107930 0.665665020 0.163507570 0.235984390 0.165214230 0.666316040 0.235020840 0.914886000 0.914199660 0.235601050 0.913055240 0.665369920 0.235139680 0.665262980 0.913695210 0.235550010 0.165454060 0.162016510 0.235469520 0.913611460 0.413855470 0.235519710 0.915136910 0.163684860 0.235638440 0.665687270 0.413715770 0.235815940 0.415506860 0.913149770 0.235585510 0.415689800 0.663831110 0.236228200 0.165354510 0.913715250 0.235526470 0.664822790 0.663828840 0.235666410 0.497950510 0.369321410 0.326424900 0.415725220 0.530775590 0.316290380 0.255079390 0.456916860 0.323161100 0.095851950 0.562924820 0.321347530 0.411600640 0.449842210 0.327810500 0.164423270 0.465899390 0.315476740 0.559154310 0.445610150 0.396709770 0.299888640 0.573813640 0.410358860 0.435488360 0.444618980 0.406148860 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) 0.66425548 0.66520155 0.00012819 0.41437522 0.91505343 0.00010023 0.41436721 0.66517481 0.00014733 0.16432312 0.91518747 0.00003689 0.91433829 0.41504981 0.00016246 0.91429100 0.16510567 0.00005074 0.66437327 0.41508517 0.00005383 0.16426869 0.16514637 0.00014891 0.91425573 0.91526605 0.00009809 0.91424675 0.66523137 0.00014612 0.66432424 0.91513825 0.00007007 0.16432011 0.66520097 0.00016549 0.66447865 0.16503929 0.00006901 0.41442269 0.41510077 0.00016679 0.41442048 0.16506102 0.00015583 0.16433250 0.41511619 0.00009962 0.74776537 0.74821328 0.07905142 0.74781880 0.49841023 0.07900727 0.49774008 0.74834773 0.07916764 0.99818061 0.49817416 0.07931074 0.49759684 0.99835695 0.07903762 0.24747376 0.24880482 0.07928113 0.24781103 0.99847387 0.07897334 0.99818220 0.24880586 0.07928036 0.49761680 0.49851020 0.07904016 0.24777001 0.74837690 0.07906532 0.24750442 0.49824008 0.07925619 0.99798617 0.74787900 0.07908403 0.74790722 0.24828773 0.07902599 0.74772920 0.99847123 0.07904084 0.49715733 0.24862780 0.07910846 0.99775634 0.99843203 0.07900146 0.33061257 0.33143326 0.15687822 0.08157656 0.58108223 0.15683270 0.08241696 0.33191066 0.15751441 0.83129396 0.58108870 0.15650504 0.58162487 0.08139074 0.15640318 0.58155817 0.83119465 0.15646574 0.33151918 0.08089094 0.15647909 0.83153361 0.83137997 0.15630857 0.58152464 0.58083758 0.15657743 0.58189974 0.33075113 0.15623774 0.33148564 0.58138736 0.15652513 0.83168892 0.33096273 0.15638888 0.33124666 0.83119821 0.15649060 0.08114738 0.08136408 0.15634381 0.08100445 0.83150029 0.15631261 0.83141346 0.08127281 0.15661034 0.41740490 0.41325150 0.23440584 0.41660688 0.16193079 0.23538775 0.16470662 0.41431269 0.23710793 0.66566502 0.16350757 0.23598439 0.16521423 0.66631604 0.23502084 0.91488600 0.91419966 0.23560105 0.91305524 0.66536992 0.23513968 0.66526298 0.91369521 0.23555001 0.16545406 0.16201651 0.23546952 0.91361146 0.41385547 0.23551971 0.91513691 0.16368486 0.23563844 0.66568727 0.41371577 0.23581594 0.41550686 0.91314977 0.23558551 0.41568980 0.66383111 0.23622820 0.16535451 0.91371525 0.23552647 0.66482279 0.66382884 0.23566641 0.49795051 0.36932141 0.32642490 0.41572522 0.53077559 0.31629038 0.25507939 0.45691686 0.32316110 0.09585195 0.56292482 0.32134753 0.41160064 0.44984221 0.32781050 0.16442327 0.46589939 0.31547674 0.55915431 0.44561015 0.39670977 0.29988864 0.57381364 0.41035886 0.43548836 0.44461898 0.40614886 position of ions in cartesian coordinates (Angst): 11.05204517 6.38695716 0.00372423 9.66668914 8.78591918 0.00291192 8.28141077 6.38670042 0.00428029 6.89512965 8.78720617 0.00107174 12.43798460 3.98511602 0.00471985 11.05190754 1.58526817 0.00147412 9.66684353 3.98545553 0.00156389 2.73671108 1.58565895 0.00432619 15.20999283 8.78796066 0.00284975 13.82383860 6.38724348 0.00424514 12.43831903 8.78673358 0.00203570 5.50930869 6.38695159 0.00480788 8.28189511 1.58463082 0.00200491 6.89575301 3.98560532 0.00484565 5.50964573 1.58483946 0.00452724 4.12311365 3.98575337 0.00289420 12.43808229 7.18399734 2.29663432 11.05390402 4.78550416 2.29535166 9.66682231 7.18528827 2.30001079 13.82833164 4.78323753 2.30416819 11.05114776 9.58576099 2.29623340 4.12295375 2.38890864 2.30330795 8.28244569 9.58688361 2.29436591 12.44598864 2.38891862 2.30328558 8.28049374 4.78646403 2.29630719 6.89559094 7.18556835 2.29703815 5.50602549 4.78387046 2.30258338 15.21040213 7.18078774 2.29758172 9.66834283 2.38394378 2.29589552 13.82497364 9.58685826 2.29632695 6.89018913 2.38720897 2.29829147 16.59678214 9.58648188 2.29518286 5.50275199 3.18226864 4.55769048 4.12563125 5.57928242 4.55636802 2.75367861 3.18685242 4.57617334 12.43770869 5.57934454 4.54684870 6.89960204 0.78147619 4.54388942 11.05536280 7.98074602 4.54570694 4.12393473 0.77667734 4.54609479 13.82784273 7.98252538 4.54114078 9.66714923 5.57693340 4.54895181 8.28496627 3.17571915 4.53908299 6.89803961 5.58221213 4.54743237 11.05552683 3.17775083 4.54347398 8.28020394 7.98078020 4.54642919 1.35071054 0.78122021 4.54216458 5.50746824 7.98368063 4.54125815 9.66832932 0.78034388 4.54990792 6.91856514 3.96784948 6.81005474 5.51653386 1.55478444 6.83858159 4.12280732 3.97803854 6.88855697 8.28655726 1.56992395 6.85591542 5.52540304 6.39765798 6.82792197 15.21106910 8.77772168 6.84477847 13.81139650 6.38857377 6.83137456 12.44072733 8.77287818 6.84329564 2.73250293 1.55560748 6.84095721 12.42330555 3.97364853 6.84241535 11.05340987 1.57162621 6.84586474 9.67382052 3.97230719 6.85102155 9.66868268 8.76764112 6.84432700 8.28862546 6.37379883 6.86299869 6.89840339 8.77307060 6.84261174 11.05072534 6.37377704 6.84667734 7.56804199 3.54605311 9.48343027 7.55143158 5.09626136 9.18899803 5.36093523 4.38710405 9.38860901 4.18324637 5.40494337 9.33592043 7.05705265 4.31917653 9.52368529 4.40563413 4.47335014 9.16535983 8.66950517 4.27854225 11.52537518 6.50574231 5.50949278 11.92191415 7.29293869 4.26902550 11.79960350 -------------------------------------------------------------------------------------------------------- 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 4700 (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) : 0.4227044E+04 (-0.2538859E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14419.498287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010526 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169977 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401955.12968110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16540558 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00307809 eigenvalues EBANDS = 2461.75347822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.04387800 eV energy without entropy = 4227.04695609 energy(sigma->0) = 4227.04490403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4330829E+04 (-0.3934815E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14419.498287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010526 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169977 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401955.12968110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16540558 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00124254 eigenvalues EBANDS = -1869.07737269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.78513736 eV energy without entropy = -103.78389482 energy(sigma->0) = -103.78472318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3227528E+03 (-0.3017766E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14419.498287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010526 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169977 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401955.12968110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16540558 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01387448 eigenvalues EBANDS = -2191.84527643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.53792409 eV energy without entropy = -426.55179856 energy(sigma->0) = -426.54254891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8528190E+01 (-0.8424641E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14419.498287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010526 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169977 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401955.12968110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16540558 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01446871 eigenvalues EBANDS = -2200.37406021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06611363 eV energy without entropy = -435.08058234 energy(sigma->0) = -435.07093653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.2786163E+00 (-0.2778988E+00) number of electron 674.0000007 magnetization 69.8794782 augmentation part 188.3959064 magnetization 53.6168032 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14419.498287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10066E+02 rms(broyden)= 0.10066E+02 rms(prec ) = 0.10141E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169977 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401955.12968110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16540558 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01459272 eigenvalues EBANDS = -2200.65280054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.34472995 eV energy without entropy = -435.35932267 energy(sigma->0) = -435.34959419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9708 total energy-change (2. order) : 0.4760437E+02 (-0.1095121E+02) number of electron 674.0000008 magnetization 67.0063774 augmentation part 199.4981194 magnetization 50.6947821 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.752954 electrons x Angstroem Tr[quadrupol] -14406.882080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016586 eV added-field ion interaction 35.833983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72088E+01 rms(broyden)= 0.72081E+01 rms(prec ) = 0.76818E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9268 0.9268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.46962220 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401106.44489401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.11765859 PAW double counting = 52168.54130181 -50460.59615813 entropy T*S EENTRO = 0.01991545 eigenvalues EBANDS = -2952.61193892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.74036309 eV energy without entropy = -387.76027854 energy(sigma->0) = -387.74700158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11239 total energy-change (2. order) :-0.3800353E+03 (-0.4061544E+02) number of electron 674.0000007 magnetization 65.4031954 augmentation part 182.4072503 magnetization 46.7103782 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.254466 electrons x Angstroem Tr[quadrupol] -14420.316896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.144415 eV added-field ion interaction -241.674467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14562E+02 rms(broyden)= 0.14561E+02 rms(prec ) = 0.19303E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6272 1.0958 0.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1110.83334271 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401996.80567112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.82630569 PAW double counting = 56298.77897947 -54625.20716520 entropy T*S EENTRO = 0.00642847 eigenvalues EBANDS = -2121.97196446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -767.77561452 eV energy without entropy = -767.78204299 energy(sigma->0) = -767.77775734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10090 total energy-change (2. order) : 0.2696074E+03 (-0.1124952E+02) number of electron 674.0000008 magnetization 62.6607025 augmentation part 196.1879408 magnetization 50.0719795 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.427938 electrons x Angstroem Tr[quadrupol] -14423.427341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.172456 eV added-field ion interaction 86.572201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91242E+01 rms(broyden)= 0.91238E+01 rms(prec ) = 0.10384E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6406 1.4221 0.3370 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.05197058 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401712.41490342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.83949722 PAW double counting = 58349.03515850 -56700.34269372 entropy T*S EENTRO = 0.00220545 eigenvalues EBANDS = -2441.10358921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.16822466 eV energy without entropy = -498.17043012 energy(sigma->0) = -498.16895982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) : 0.8807667E+02 (-0.6978336E+01) number of electron 674.0000008 magnetization 60.3173470 augmentation part 200.8236849 magnetization 48.3446828 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.261936 electrons x Angstroem Tr[quadrupol] -14401.042353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002007 eV added-field ion interaction -10.902817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54547E+01 rms(broyden)= 0.54545E+01 rms(prec ) = 0.71316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 1.7036 0.6221 0.3860 0.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.74740078 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401087.11556449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.27651170 PAW double counting = 61061.51266842 -59441.59070868 entropy T*S EENTRO = -0.00387447 eigenvalues EBANDS = -2856.68211306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.09154986 eV energy without entropy = -410.08767540 energy(sigma->0) = -410.09025838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10282 total energy-change (2. order) : 0.2186702E+02 (-0.4049679E+01) number of electron 674.0000008 magnetization 58.5560560 augmentation part 200.2230298 magnetization 43.7310542 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.021600 electrons x Angstroem Tr[quadrupol] -14424.351492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.119562 eV added-field ion interaction -60.020166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40206E+01 rms(broyden)= 0.40202E+01 rms(prec ) = 0.56236E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6982 1.8747 0.6348 0.4270 0.4270 0.1276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.51249733 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401639.79581987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30798944 PAW double counting = 61459.73176960 -59832.82121226 entropy T*S EENTRO = 0.00764878 eigenvalues EBANDS = -2240.93153498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.22453204 eV energy without entropy = -388.23218081 energy(sigma->0) = -388.22708163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10341 total energy-change (2. order) :-0.4044593E+01 (-0.2407955E+01) number of electron 674.0000008 magnetization 56.7445394 augmentation part 199.8785398 magnetization 41.1433434 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.193118 electrons x Angstroem Tr[quadrupol] -14434.433938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001091 eV added-field ion interaction -6.885956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48137E+01 rms(broyden)= 0.48134E+01 rms(prec ) = 0.62714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6831 2.1850 0.7293 0.4264 0.4264 0.1300 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.76517805 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401830.70133516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.84089881 PAW double counting = 61973.69911440 -60348.88612145 entropy T*S EENTRO = -0.00639870 eigenvalues EBANDS = -2106.74459122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.26912534 eV energy without entropy = -392.26272664 energy(sigma->0) = -392.26699244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9929 total energy-change (2. order) : 0.1637576E+02 (-0.7303135E+00) number of electron 674.0000008 magnetization 55.9879881 augmentation part 200.4385794 magnetization 40.4250867 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.223704 electrons x Angstroem Tr[quadrupol] -14427.597895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001464 eV added-field ion interaction 9.311432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29250E+01 rms(broyden)= 0.29247E+01 rms(prec ) = 0.36472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6435 2.0077 0.6829 0.6829 0.3778 0.3778 0.1289 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.96219371 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401686.52469784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60493186 PAW double counting = 62802.68430865 -61187.30876047 entropy T*S EENTRO = -0.00167643 eigenvalues EBANDS = -2240.07379317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89336377 eV energy without entropy = -375.89168734 energy(sigma->0) = -375.89280496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) : 0.1116811E+01 (-0.3296006E+00) number of electron 674.0000008 magnetization 55.2322587 augmentation part 200.9639200 magnetization 38.8492907 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.353058 electrons x Angstroem Tr[quadrupol] -14422.634390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003647 eV added-field ion interaction 10.482080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24253E+01 rms(broyden)= 0.24252E+01 rms(prec ) = 0.31722E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6054 2.0569 0.5564 0.5564 0.5541 0.3837 0.3837 0.1292 0.2223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.13065846 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401569.39210313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93132143 PAW double counting = 62391.91228959 -60772.89941221 entropy T*S EENTRO = 0.00175403 eigenvalues EBANDS = -2360.22519081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.77655272 eV energy without entropy = -374.77830675 energy(sigma->0) = -374.77713739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) : 0.5132109E+00 (-0.1609776E+00) number of electron 674.0000008 magnetization 53.9453438 augmentation part 200.9827116 magnetization 38.2290211 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.340453 electrons x Angstroem Tr[quadrupol] -14418.859286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003391 eV added-field ion interaction 8.076292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14600E+01 rms(broyden)= 0.14599E+01 rms(prec ) = 0.16577E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6122 2.1223 0.7127 0.7127 0.6104 0.3787 0.3787 0.1291 0.2416 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72512672 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401496.99333338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.26956173 PAW double counting = 62485.41653828 -60867.22967743 entropy T*S EENTRO = -0.01608947 eigenvalues EBANDS = -2426.19959824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.26334186 eV energy without entropy = -374.24725240 energy(sigma->0) = -374.25797871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.3569663E+01 (-0.1208845E+00) number of electron 674.0000008 magnetization 51.6784053 augmentation part 201.0665126 magnetization 35.6127701 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.349749 electrons x Angstroem Tr[quadrupol] -14414.950364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003579 eV added-field ion interaction 7.253283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13515E+01 rms(broyden)= 0.13514E+01 rms(prec ) = 0.15794E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6302 2.0752 0.7583 0.7583 0.7101 0.7101 0.3624 0.3624 0.1291 0.2289 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.90192957 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401426.76644877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.19149948 PAW double counting = 62662.61297556 -61046.03285616 entropy T*S EENTRO = -0.00905698 eigenvalues EBANDS = -2494.49517792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.83300530 eV energy without entropy = -377.82394832 energy(sigma->0) = -377.82998631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10751 total energy-change (2. order) :-0.5567550E+01 (-0.1498886E+00) number of electron 674.0000008 magnetization 49.4835072 augmentation part 200.7624947 magnetization 34.2413377 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.366477 electrons x Angstroem Tr[quadrupol] -14414.955059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003929 eV added-field ion interaction 8.693633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14592E+01 rms(broyden)= 0.14592E+01 rms(prec ) = 0.17823E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6528 1.8450 1.1262 1.1262 0.7055 0.7055 0.3544 0.3544 0.4007 0.1291 0.2394 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.34192901 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401451.22777437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.39468307 PAW double counting = 62599.99861087 -60981.21969617 entropy T*S EENTRO = -0.01768269 eigenvalues EBANDS = -2476.43475524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40055560 eV energy without entropy = -383.38287291 energy(sigma->0) = -383.39466137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10736 total energy-change (2. order) :-0.3180898E+01 (-0.1292359E+00) number of electron 674.0000008 magnetization 47.0113115 augmentation part 200.4443671 magnetization 31.4349608 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.336233 electrons x Angstroem Tr[quadrupol] -14416.241137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003307 eV added-field ion interaction 7.976193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10176E+01 rms(broyden)= 0.10175E+01 rms(prec ) = 0.12407E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6784 1.8354 1.8354 0.9314 0.6863 0.6863 0.6622 0.3555 0.3555 0.1291 0.2514 0.2228 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.62511082 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401495.01225299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.18910617 PAW double counting = 62487.97120532 -60866.70224560 entropy T*S EENTRO = -0.00587957 eigenvalues EBANDS = -2435.41062755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.58145348 eV energy without entropy = -386.57557392 energy(sigma->0) = -386.57949363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10750 total energy-change (2. order) :-0.4168018E+01 (-0.1009231E+00) number of electron 674.0000008 magnetization 44.8857820 augmentation part 200.3044928 magnetization 30.1034704 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.365679 electrons x Angstroem Tr[quadrupol] -14416.671378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003912 eV added-field ion interaction 8.674713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77379E+00 rms(broyden)= 0.77377E+00 rms(prec ) = 0.91526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6781 1.9521 1.9521 0.9619 0.6697 0.6697 0.7015 0.3656 0.3656 0.3900 0.1291 0.2361 0.2361 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.32302677 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401510.63857365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.17422817 PAW double counting = 62491.64315756 -60869.87457539 entropy T*S EENTRO = -0.00582354 eigenvalues EBANDS = -2422.13504181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.74947197 eV energy without entropy = -390.74364843 energy(sigma->0) = -390.74753079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10653 total energy-change (2. order) :-0.3058261E+01 (-0.6117766E-01) number of electron 674.0000008 magnetization 40.9825810 augmentation part 200.3566122 magnetization 26.9219234 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.438159 electrons x Angstroem Tr[quadrupol] -14416.392573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005617 eV added-field ion interaction 20.852495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71655E+00 rms(broyden)= 0.71654E+00 rms(prec ) = 0.85879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7228 2.2855 1.9950 0.9662 0.9662 0.7184 0.7184 0.6396 0.3619 0.3619 0.1291 0.3214 0.2437 0.2239 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.49910363 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401494.04949630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.95586742 PAW double counting = 62507.53570188 -60886.20115097 entropy T*S EENTRO = -0.01090420 eigenvalues EBANDS = -2451.30098448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.80773311 eV energy without entropy = -393.79682891 energy(sigma->0) = -393.80409838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11874 total energy-change (2. order) :-0.4425391E+01 (-0.1601574E+00) number of electron 674.0000008 magnetization 38.2883410 augmentation part 200.4955745 magnetization 25.7973918 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.539643 electrons x Angstroem Tr[quadrupol] -14415.542573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008520 eV added-field ion interaction 30.512498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81303E+00 rms(broyden)= 0.81302E+00 rms(prec ) = 0.97806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 2.4207 2.0853 1.0627 1.0627 0.7271 0.7271 0.5188 0.5188 0.3582 0.3582 0.1291 0.3108 0.2355 0.2255 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.15620437 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401457.99527324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.02649785 PAW double counting = 62477.79173758 -60856.95996576 entropy T*S EENTRO = -0.01256838 eigenvalues EBANDS = -2498.00388624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.23312390 eV energy without entropy = -398.22055552 energy(sigma->0) = -398.22893444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.2302375E+01 (-0.8314402E-01) number of electron 674.0000008 magnetization 35.4782826 augmentation part 200.4953449 magnetization 23.9951986 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.569884 electrons x Angstroem Tr[quadrupol] -14415.301735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009501 eV added-field ion interaction 30.522084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80137E+00 rms(broyden)= 0.80136E+00 rms(prec ) = 0.96865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7540 2.6003 2.2454 1.2156 1.2156 0.6978 0.6978 0.6463 0.6463 0.3594 0.3594 0.1291 0.3451 0.1870 0.2222 0.2506 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.16480843 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401448.99990687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.56850533 PAW double counting = 62423.89190262 -60802.85638512 entropy T*S EENTRO = -0.01409851 eigenvalues EBANDS = -2508.05445499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.53549920 eV energy without entropy = -400.52140069 energy(sigma->0) = -400.53079970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11617 total energy-change (2. order) :-0.2350106E+01 (-0.7564180E-01) number of electron 674.0000008 magnetization 30.7557788 augmentation part 200.3877693 magnetization 20.3444064 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.559461 electrons x Angstroem Tr[quadrupol] -14415.668348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009157 eV added-field ion interaction 29.963849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76933E+00 rms(broyden)= 0.76932E+00 rms(prec ) = 0.92770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8241 3.5674 2.3396 1.4198 1.4198 0.6905 0.6905 0.7030 0.7030 0.4717 0.3606 0.3606 0.1291 0.3000 0.2421 0.2238 0.1868 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.60691744 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401454.37943519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.92461359 PAW double counting = 62361.08912122 -60739.64486126 entropy T*S EENTRO = -0.01673984 eigenvalues EBANDS = -2503.22935103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.88560514 eV energy without entropy = -402.86886530 energy(sigma->0) = -402.88002520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12490 total energy-change (2. order) :-0.3208435E+01 (-0.1420023E+00) number of electron 674.0000008 magnetization 26.7718917 augmentation part 200.2042059 magnetization 18.4900950 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.476482 electrons x Angstroem Tr[quadrupol] -14416.591677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006642 eV added-field ion interaction 22.676347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72309E+00 rms(broyden)= 0.72308E+00 rms(prec ) = 0.86396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8460 4.2323 2.4377 1.4742 1.4742 0.6932 0.6932 0.7037 0.7037 0.5545 0.3603 0.3603 0.1291 0.2996 0.2819 0.2344 0.2260 0.1851 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.32193004 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401471.90299577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.53878410 PAW double counting = 62244.25002967 -60622.12347960 entropy T*S EENTRO = -0.02750460 eigenvalues EBANDS = -2479.91493381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.09404006 eV energy without entropy = -406.06653546 energy(sigma->0) = -406.08487186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11917 total energy-change (2. order) :-0.2180515E+01 (-0.7403400E-01) number of electron 674.0000008 magnetization 26.2494046 augmentation part 200.1413648 magnetization 19.8277270 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.372627 electrons x Angstroem Tr[quadrupol] -14417.616856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004062 eV added-field ion interaction 16.621987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68704E+00 rms(broyden)= 0.68703E+00 rms(prec ) = 0.80579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8096 4.2033 2.4111 1.4639 1.4639 0.6937 0.6937 0.7042 0.7042 0.5784 0.3602 0.3602 0.1291 0.3157 0.2938 0.2378 0.2249 0.1873 0.1873 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.27015024 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401483.40080976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74197158 PAW double counting = 62144.75081113 -60522.32379787 entropy T*S EENTRO = -0.02501943 eigenvalues EBANDS = -2463.05199103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.27455521 eV energy without entropy = -408.24953578 energy(sigma->0) = -408.26621540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10698 total energy-change (2. order) :-0.2025034E+00 (-0.3744188E-02) number of electron 674.0000008 magnetization 26.6650477 augmentation part 200.1303203 magnetization 20.4966426 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.353195 electrons x Angstroem Tr[quadrupol] -14417.825267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003649 eV added-field ion interaction 15.755147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67858E+00 rms(broyden)= 0.67858E+00 rms(prec ) = 0.79555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7977 4.1998 2.3793 1.4560 1.4560 0.5761 0.6949 0.6949 0.7075 0.7075 0.5941 0.3601 0.3601 0.1291 0.3196 0.2966 0.2361 0.2259 0.1860 0.1873 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.40372296 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401485.77326868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.57896861 PAW double counting = 62133.67225796 -60511.22078231 entropy T*S EENTRO = -0.02406520 eigenvalues EBANDS = -2459.87802191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.47705865 eV energy without entropy = -408.45299344 energy(sigma->0) = -408.46903691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10429 total energy-change (2. order) : 0.2507512E+00 (-0.8296766E-03) number of electron 674.0000008 magnetization 27.5927771 augmentation part 200.1389433 magnetization 21.2069364 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.369266 electrons x Angstroem Tr[quadrupol] -14417.639239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003989 eV added-field ion interaction 16.472048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68208E+00 rms(broyden)= 0.68208E+00 rms(prec ) = 0.80169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8174 4.1870 2.3513 1.4251 1.4435 1.4435 0.6973 0.6973 0.7074 0.7074 0.5759 0.3594 0.3594 0.3552 0.3552 0.1291 0.2952 0.2473 0.2266 0.2266 0.1873 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.12028402 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401483.26786426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.80695758 PAW double counting = 62142.49381970 -60520.06931360 entropy T*S EENTRO = -0.02486004 eigenvalues EBANDS = -2463.04946072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.22630741 eV energy without entropy = -408.20144736 energy(sigma->0) = -408.21802073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10770 total energy-change (2. order) : 0.4270746E+00 (-0.2080128E-02) number of electron 674.0000008 magnetization 30.2026338 augmentation part 200.1553363 magnetization 23.3073029 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.405486 electrons x Angstroem Tr[quadrupol] -14417.265273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004810 eV added-field ion interaction 18.087757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67714E+00 rms(broyden)= 0.67714E+00 rms(prec ) = 0.79583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8759 4.1799 2.9886 2.3430 1.4226 1.4226 0.7030 0.7030 0.6852 0.6852 0.6327 0.6327 0.3602 0.3602 0.4236 0.1291 0.2930 0.2863 0.2387 0.2248 0.1879 0.1879 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.73517255 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401478.44981390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.19305984 PAW double counting = 62159.20984289 -60536.81424397 entropy T*S EENTRO = -0.02580534 eigenvalues EBANDS = -2469.41157476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.79923277 eV energy without entropy = -407.77342744 energy(sigma->0) = -407.79063099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12749 total energy-change (2. order) : 0.7759122E+00 (-0.8813391E-02) number of electron 674.0000008 magnetization 34.5669497 augmentation part 200.1713262 magnetization 26.2472292 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.493469 electrons x Angstroem Tr[quadrupol] -14416.395897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007124 eV added-field ion interaction 22.012449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63182E+00 rms(broyden)= 0.63181E+00 rms(prec ) = 0.73355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 5.6549 4.4089 2.3637 1.4046 1.4046 0.7053 0.7053 0.7983 0.7983 0.7261 0.7261 0.5699 0.3601 0.3601 0.3554 0.1291 0.2971 0.2578 0.2396 0.2244 0.1871 0.1894 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.65755052 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401468.03078647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.97636407 PAW double counting = 62187.24323356 -60564.79583788 entropy T*S EENTRO = -0.02115005 eigenvalues EBANDS = -2483.81682426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.02332058 eV energy without entropy = -407.00217053 energy(sigma->0) = -407.01627057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14788 total energy-change (2. order) : 0.2077015E+00 (-0.1673655E-01) number of electron 674.0000008 magnetization 35.3000710 augmentation part 200.1707684 magnetization 25.2807932 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.609350 electrons x Angstroem Tr[quadrupol] -14414.709855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010863 eV added-field ion interaction 19.909313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64808E+00 rms(broyden)= 0.64808E+00 rms(prec ) = 0.71543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 4.8299 4.4872 2.3402 1.4068 1.4068 0.7051 0.7051 0.7911 0.7911 0.7237 0.7237 0.5664 0.3601 0.3601 0.1637 0.3570 0.1291 0.2971 0.2578 0.2396 0.2244 0.1871 0.1894 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.55067551 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401450.60903842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.59353742 PAW double counting = 62206.18311558 -60583.61897170 entropy T*S EENTRO = -0.00896286 eigenvalues EBANDS = -2499.67010452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.81561906 eV energy without entropy = -406.80665620 energy(sigma->0) = -406.81263144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) :-0.7351520E-01 (-0.4776207E-03) number of electron 674.0000008 magnetization 21.8356434 augmentation part 200.1733546 magnetization 11.6340058 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.618821 electrons x Angstroem Tr[quadrupol] -14414.373768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011203 eV added-field ion interaction 16.526109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67386E+00 rms(broyden)= 0.67386E+00 rms(prec ) = 0.74395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9828 7.0955 2.0148 2.0148 2.1843 1.4621 1.4621 0.7027 0.7027 0.8682 0.8682 0.6984 0.6984 0.6951 0.3601 0.3601 0.3770 0.1291 0.3159 0.2968 0.2396 0.2490 0.2244 0.1872 0.1893 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.16713151 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401446.46664104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.57317665 PAW double counting = 62211.68851572 -60589.10931167 entropy T*S EENTRO = -0.00853717 eigenvalues EBANDS = -2500.49759819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.88913426 eV energy without entropy = -406.88059709 energy(sigma->0) = -406.88628854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17609 total energy-change (2. order) :-0.4369476E+01 (-0.1854940E+00) number of electron 674.0000008 magnetization 15.4737741 augmentation part 200.0737953 magnetization 10.7627993 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.185004 electrons x Angstroem Tr[quadrupol] -14420.260835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001001 eV added-field ion interaction 5.492671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65978E+00 rms(broyden)= 0.65974E+00 rms(prec ) = 0.68831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0553 8.8838 2.3199 2.3199 2.1848 1.5004 1.5004 0.9638 0.9638 0.7021 0.7021 0.6917 0.6917 0.5685 0.3601 0.3601 0.4185 0.3592 0.1291 0.2975 0.2611 0.2244 0.2388 0.2438 0.1872 0.1893 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.14389542 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401521.91174766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27193852 PAW double counting = 62051.49239545 -60428.91755344 entropy T*S EENTRO = -0.02251811 eigenvalues EBANDS = -2414.07915064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25861054 eV energy without entropy = -411.23609243 energy(sigma->0) = -411.25110450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16533 total energy-change (2. order) :-0.1747638E+01 (-0.3454764E-01) number of electron 674.0000008 magnetization 4.5065447 augmentation part 200.0288787 magnetization 1.9970324 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.007816 electrons x Angstroem Tr[quadrupol] -14422.987669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.535185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59511E+00 rms(broyden)= 0.59509E+00 rms(prec ) = 0.61028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1551 11.9550 2.3845 2.3845 2.2034 1.5708 1.5708 0.9972 0.9972 0.7015 0.7015 0.6697 0.6697 0.5394 0.5394 0.3601 0.3601 0.3923 0.1291 0.3214 0.2965 0.2488 0.2392 0.2245 0.1872 0.1892 0.1744 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11703857 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401556.82471457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.61533572 PAW double counting = 61971.35178539 -60348.60530648 entropy T*S EENTRO = 0.00174422 eigenvalues EBANDS = -2373.42626140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.00624863 eV energy without entropy = -413.00799285 energy(sigma->0) = -413.00683003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16950 total energy-change (2. order) :-0.1366421E+01 (-0.5232260E-01) number of electron 674.0000008 magnetization 1.4085769 augmentation part 199.9975704 magnetization 0.6642754 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.366005 electrons x Angstroem Tr[quadrupol] -14426.993752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003919 eV added-field ion interaction -30.522893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38027E+00 rms(broyden)= 0.38025E+00 rms(prec ) = 0.39956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1834 13.7035 2.2517 2.2517 2.1876 1.6272 1.6272 0.7012 0.7012 0.8642 0.8642 0.7736 0.7736 0.6453 0.4681 0.4681 0.3601 0.3601 0.1291 0.3386 0.3105 0.2825 0.2547 0.2396 0.2243 0.1872 0.1892 0.1740 0.1774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.12541351 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401619.06371505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34468432 PAW double counting = 61869.22003915 -60246.26402305 entropy T*S EENTRO = 0.00653083 eigenvalues EBANDS = -2281.50572962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37266999 eV energy without entropy = -414.37920082 energy(sigma->0) = -414.37484694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14541 total energy-change (2. order) :-0.1574177E+00 (-0.6803983E-02) number of electron 674.0000008 magnetization 2.1701832 augmentation part 200.0009884 magnetization 2.2306866 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.487645 electrons x Angstroem Tr[quadrupol] -14428.260867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006957 eV added-field ion interaction -40.666983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41463E+00 rms(broyden)= 0.41463E+00 rms(prec ) = 0.45904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2148 14.7031 2.2840 2.2840 2.1091 1.6766 1.6766 0.9841 0.9841 0.7025 0.7025 0.8057 0.8057 0.7302 0.5265 0.5009 0.5009 0.3601 0.3601 0.3704 0.1291 0.3020 0.2936 0.2499 0.2394 0.2244 0.1872 0.1892 0.1754 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.97828553 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401636.07850300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23265807 PAW double counting = 61871.33971519 -60248.61359932 entropy T*S EENTRO = 0.00565309 eigenvalues EBANDS = -2254.15842720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53008770 eV energy without entropy = -414.53574079 energy(sigma->0) = -414.53197207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13348 total energy-change (2. order) :-0.2388307E+00 (-0.3631390E-02) number of electron 674.0000008 magnetization 2.4365204 augmentation part 200.0227956 magnetization 2.4453643 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.464800 electrons x Angstroem Tr[quadrupol] -14427.977053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006320 eV added-field ion interaction -38.761807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39825E+00 rms(broyden)= 0.39825E+00 rms(prec ) = 0.46849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2590 16.3513 2.3673 2.3673 1.8660 1.7884 1.7884 1.1105 1.1105 0.8899 0.8899 0.7024 0.7024 0.6330 0.6330 0.5319 0.5319 0.3601 0.3601 0.3724 0.1291 0.3120 0.2960 0.2515 0.2244 0.2382 0.2382 0.1872 0.1893 0.1753 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.88409864 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401624.86284957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94926475 PAW double counting = 61916.25644556 -60293.91107778 entropy T*S EENTRO = 0.00593855 eigenvalues EBANDS = -2266.85486848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76891842 eV energy without entropy = -414.77485697 energy(sigma->0) = -414.77089794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13757 total energy-change (2. order) :-0.4473992E+00 (-0.4773321E-02) number of electron 674.0000008 magnetization 2.0079696 augmentation part 200.0527131 magnetization 1.9757883 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.456707 electrons x Angstroem Tr[quadrupol] -14427.686673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006102 eV added-field ion interaction -38.086896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34850E+00 rms(broyden)= 0.34849E+00 rms(prec ) = 0.41769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 17.9056 2.3787 2.3787 1.9903 1.9903 1.4751 1.1824 1.1824 0.9557 0.9557 0.7021 0.7021 0.5978 0.5978 0.5738 0.5738 0.3601 0.3601 0.4283 0.3548 0.1291 0.3024 0.2885 0.2512 0.2394 0.2244 0.1872 0.1892 0.1819 0.1751 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.55922720 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401611.26289495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.36513576 PAW double counting = 61966.96473182 -60345.13672718 entropy T*S EENTRO = 0.00602550 eigenvalues EBANDS = -2280.47594572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21631765 eV energy without entropy = -415.22234315 energy(sigma->0) = -415.21832615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12977 total energy-change (2. order) :-0.3970098E+00 (-0.3224369E-02) number of electron 674.0000008 magnetization 1.6999365 augmentation part 200.0728711 magnetization 1.7005817 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.466502 electrons x Angstroem Tr[quadrupol] -14427.411764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006367 eV added-field ion interaction -40.295640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25193E+00 rms(broyden)= 0.25193E+00 rms(prec ) = 0.29590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 19.3222 2.3330 2.3330 2.1594 2.1594 1.3673 1.3673 1.3765 0.9132 0.9132 0.7017 0.7017 0.6738 0.6738 0.6486 0.4952 0.4952 0.3601 0.3601 0.1291 0.3589 0.3446 0.2952 0.2860 0.2394 0.2493 0.2244 0.1872 0.1892 0.1757 0.1724 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.35021839 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401600.80453543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79898773 PAW double counting = 61994.23155719 -60372.75160629 entropy T*S EENTRO = 0.00528518 eigenvalues EBANDS = -2288.20736412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61332743 eV energy without entropy = -415.61861262 energy(sigma->0) = -415.61508916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11949 total energy-change (2. order) :-0.4595855E+00 (-0.1702692E-02) number of electron 674.0000008 magnetization 1.4653105 augmentation part 200.0908387 magnetization 1.4762245 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.469891 electrons x Angstroem Tr[quadrupol] -14427.058124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006459 eV added-field ion interaction -40.588384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19000E+00 rms(broyden)= 0.18999E+00 rms(prec ) = 0.21414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 20.3992 2.2287 2.2287 2.2605 2.2605 1.4700 1.4700 1.4227 0.8972 0.8972 0.7018 0.7018 0.7257 0.7257 0.6382 0.5018 0.5018 0.4740 0.3601 0.3601 0.3666 0.1291 0.3174 0.2950 0.2665 0.2244 0.2394 0.2484 0.1872 0.1892 0.1754 0.1716 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.05738209 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401586.64481173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19318738 PAW double counting = 62006.50342746 -60385.21154251 entropy T*S EENTRO = 0.00402853 eigenvalues EBANDS = -2301.73871410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07291296 eV energy without entropy = -416.07694149 energy(sigma->0) = -416.07425580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10710 total energy-change (2. order) :-0.2016299E+00 (-0.6678984E-03) number of electron 674.0000008 magnetization 1.2037906 augmentation part 200.1001827 magnetization 1.2364301 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.510267 electrons x Angstroem Tr[quadrupol] -14427.621279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007617 eV added-field ion interaction -27.329108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15352E+00 rms(broyden)= 0.15352E+00 rms(prec ) = 0.16629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 21.1540 2.1584 2.1584 2.3410 2.3410 1.5016 1.5016 1.4870 0.8974 0.8974 0.7021 0.7021 0.7887 0.7887 0.5881 0.5881 0.5342 0.5342 0.3601 0.3601 0.3735 0.3433 0.1291 0.2979 0.2811 0.2517 0.2244 0.2397 0.2365 0.1872 0.1892 0.1755 0.1719 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.31549991 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401577.50331765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91402846 PAW double counting = 62011.64613941 -60390.44193289 entropy T*S EENTRO = 0.00371775 eigenvalues EBANDS = -2323.97280777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27454286 eV energy without entropy = -416.27826061 energy(sigma->0) = -416.27578211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10420 total energy-change (2. order) :-0.1125320E+00 (-0.3599396E-03) number of electron 674.0000008 magnetization 0.7540422 augmentation part 200.1122787 magnetization 0.8342144 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.499001 electrons x Angstroem Tr[quadrupol] -14427.867903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007285 eV added-field ion interaction -17.792734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15314E+00 rms(broyden)= 0.15314E+00 rms(prec ) = 0.17385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 21.8617 2.4623 2.4623 2.1293 2.1293 1.5873 1.4638 1.4638 0.9597 0.9597 0.8595 0.8595 0.7021 0.7021 0.5914 0.5914 0.5642 0.5642 0.3601 0.3601 0.4225 0.3586 0.1291 0.3075 0.2914 0.2718 0.2481 0.2393 0.2244 0.2108 0.1872 0.1893 0.1754 0.1717 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.85220668 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401570.60835334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75513168 PAW double counting = 62012.74902595 -60391.57748320 entropy T*S EENTRO = 0.00388954 eigenvalues EBANDS = -2340.32562213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38707489 eV energy without entropy = -416.39096443 energy(sigma->0) = -416.38837141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11250 total energy-change (2. order) :-0.2625460E-01 (-0.6121247E-03) number of electron 674.0000008 magnetization 0.4697541 augmentation part 200.1280642 magnetization 0.6329829 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.455287 electrons x Angstroem Tr[quadrupol] -14427.228466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006064 eV added-field ion interaction -25.742880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18558E+00 rms(broyden)= 0.18558E+00 rms(prec ) = 0.23283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 22.4604 2.5403 2.5403 2.1477 2.1477 1.7844 1.3816 1.3816 0.9552 0.9552 0.9500 0.9500 0.7021 0.7021 0.6303 0.6303 0.5754 0.5191 0.5191 0.3601 0.3601 0.3583 0.3440 0.1291 0.2991 0.2922 0.2244 0.2395 0.2547 0.2482 0.1872 0.1892 0.1755 0.1721 0.1721 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.90328135 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401559.78692212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67068680 PAW double counting = 62011.08159548 -60389.92821649 entropy T*S EENTRO = 0.00366514 eigenvalues EBANDS = -2343.12154958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41332949 eV energy without entropy = -416.41699463 energy(sigma->0) = -416.41455121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11207 total energy-change (2. order) : 0.1532352E+00 (-0.5571184E-03) number of electron 674.0000008 magnetization 0.7708393 augmentation part 200.1435286 magnetization 0.9555985 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.430820 electrons x Angstroem Tr[quadrupol] -14427.051763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005430 eV added-field ion interaction -16.647011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17219E+00 rms(broyden)= 0.17219E+00 rms(prec ) = 0.21689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3315 22.4388 2.5395 2.5395 2.1610 2.1610 1.8577 1.3915 1.3915 1.0290 1.0290 0.9056 0.9056 0.7019 0.7019 0.6782 0.6782 0.6263 0.4956 0.4956 0.3601 0.3601 0.3986 0.3790 0.1291 0.3164 0.2990 0.2819 0.2244 0.2521 0.2398 0.2419 0.1872 0.1892 0.1755 0.1718 0.1680 0.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.99978455 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401543.29562748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73841423 PAW double counting = 62007.60421980 -60386.45320092 entropy T*S EENTRO = 0.00400484 eigenvalues EBANDS = -2368.62181929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26009434 eV energy without entropy = -416.26409918 energy(sigma->0) = -416.26142928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11213 total energy-change (2. order) :-0.5221381E-01 (-0.5014838E-03) number of electron 674.0000008 magnetization 1.6164754 augmentation part 200.1588501 magnetization 1.7170749 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.387651 electrons x Angstroem Tr[quadrupol] -14426.011594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004396 eV added-field ion interaction -19.605378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12697E+00 rms(broyden)= 0.12697E+00 rms(prec ) = 0.15409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 22.0725 2.1537 2.1537 2.4677 2.4677 2.2297 1.5445 1.5445 1.1231 1.1231 0.9074 0.9074 0.7017 0.7017 0.7157 0.7157 0.6082 0.6082 0.5237 0.5237 0.3601 0.3601 0.3761 0.3510 0.1291 0.3050 0.2904 0.2791 0.2492 0.2244 0.2393 0.2376 0.1872 0.1892 0.1754 0.1716 0.1671 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.04245144 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401524.63769950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61179128 PAW double counting = 62012.85347599 -60391.73940529 entropy T*S EENTRO = 0.00290730 eigenvalues EBANDS = -2384.20995930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31230815 eV energy without entropy = -416.31521545 energy(sigma->0) = -416.31327725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13322 total energy-change (2. order) :-0.2550189E+00 (-0.1909562E-02) number of electron 674.0000008 magnetization 2.0124475 augmentation part 200.1817386 magnetization 1.8774197 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.275070 electrons x Angstroem Tr[quadrupol] -14424.236137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002214 eV added-field ion interaction -10.628789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76938E-01 rms(broyden)= 0.76933E-01 rms(prec ) = 0.79924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 21.9837 3.4433 2.1520 2.1520 2.2365 2.2365 1.6047 1.6047 1.1561 1.1561 0.8909 0.8909 0.7018 0.7018 0.7528 0.7528 0.6407 0.6407 0.5198 0.5198 0.3601 0.3601 0.4207 0.3629 0.1291 0.3343 0.3115 0.2932 0.2719 0.2491 0.2244 0.2391 0.2348 0.1872 0.1892 0.1754 0.1717 0.1669 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.02122263 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401480.09885468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.22411351 PAW double counting = 62031.19001577 -60410.13864943 entropy T*S EENTRO = 0.00212303 eigenvalues EBANDS = -2437.53142779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56732706 eV energy without entropy = -416.56945008 energy(sigma->0) = -416.56803473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12821 total energy-change (2. order) :-0.1777465E+00 (-0.1385585E-02) number of electron 674.0000008 magnetization 1.8000615 augmentation part 200.2063772 magnetization 1.5208355 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.161276 electrons x Angstroem Tr[quadrupol] -14422.392333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000761 eV added-field ion interaction -6.231760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80688E-01 rms(broyden)= 0.80684E-01 rms(prec ) = 0.84633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 22.2137 4.1602 2.1698 2.1698 2.2156 2.2156 1.6111 1.6111 1.1849 1.1849 0.8732 0.8732 0.8390 0.8390 0.7018 0.7018 0.6661 0.6661 0.5580 0.5082 0.5082 0.3601 0.3601 0.3890 0.3611 0.1291 0.3181 0.2962 0.2841 0.2612 0.2480 0.2394 0.2244 0.2325 0.1872 0.1892 0.1754 0.1717 0.1670 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.41970412 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401438.02227459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93153106 PAW double counting = 62044.19980711 -60423.18488817 entropy T*S EENTRO = 0.00202165 eigenvalues EBANDS = -2483.85510462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74507351 eV energy without entropy = -416.74709516 energy(sigma->0) = -416.74574739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11497 total energy-change (2. order) :-0.4384828E-01 (-0.4949308E-03) number of electron 674.0000008 magnetization 1.6050956 augmentation part 200.2249370 magnetization 1.3225116 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.094452 electrons x Angstroem Tr[quadrupol] -14421.403479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000261 eV added-field ion interaction -2.522415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76331E-01 rms(broyden)= 0.76329E-01 rms(prec ) = 0.83503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 22.2699 4.6927 2.1762 2.1762 2.0968 2.0968 1.5532 1.5532 1.3216 1.3216 0.9113 0.9113 0.8522 0.8522 0.7018 0.7018 0.6947 0.6947 0.5680 0.5680 0.5304 0.5304 0.3601 0.3601 0.3728 0.3544 0.1291 0.3078 0.2898 0.2898 0.2551 0.2474 0.2393 0.2244 0.2316 0.1872 0.1892 0.1754 0.1717 0.1670 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12954972 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401413.28139972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81576724 PAW double counting = 62048.52569087 -60427.54740439 entropy T*S EENTRO = 0.00198770 eigenvalues EBANDS = -2512.19724311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78892179 eV energy without entropy = -416.79090949 energy(sigma->0) = -416.78958436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11113 total energy-change (2. order) : 0.6169712E-02 (-0.3558498E-03) number of electron 674.0000008 magnetization 1.1437298 augmentation part 200.2382945 magnetization 0.8653707 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.046812 electrons x Angstroem Tr[quadrupol] -14420.492867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -0.970820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84888E-01 rms(broyden)= 0.84887E-01 rms(prec ) = 0.99897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 22.2843 6.0907 2.7140 2.1884 2.1884 2.0633 2.0633 1.3293 1.3293 1.1256 1.1256 0.8551 0.8551 0.7018 0.7018 0.8518 0.8518 0.6912 0.6912 0.6820 0.5200 0.5200 0.3601 0.3601 0.3904 0.3622 0.1291 0.3187 0.3094 0.2928 0.2738 0.2511 0.2394 0.2439 0.2244 0.2299 0.1872 0.1892 0.1754 0.1717 0.1670 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68134104 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401393.68853109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77967374 PAW double counting = 62054.34286501 -60433.40410624 entropy T*S EENTRO = 0.00150094 eigenvalues EBANDS = -2533.25962540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78275208 eV energy without entropy = -416.78425302 energy(sigma->0) = -416.78325239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12110 total energy-change (2. order) :-0.7120245E-01 (-0.7414509E-03) number of electron 674.0000008 magnetization 0.5343497 augmentation part 200.2496648 magnetization 0.3130925 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.021321 electrons x Angstroem Tr[quadrupol] -14419.069359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.505773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96257E-01 rms(broyden)= 0.96256E-01 rms(prec ) = 0.11947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 22.7936 7.3824 2.7410 2.1955 2.1955 2.2022 2.2022 1.4291 1.4291 1.2439 1.2439 0.8861 0.8861 0.7018 0.7018 0.8383 0.8383 0.6934 0.6934 0.6466 0.5766 0.5199 0.5199 0.3601 0.3601 0.3760 0.3621 0.1291 0.3165 0.3006 0.2898 0.2744 0.2498 0.2394 0.2437 0.2244 0.2300 0.1872 0.1892 0.1754 0.1717 0.1670 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15798546 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401365.56563324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66547021 PAW double counting = 62069.53397047 -60448.68251002 entropy T*S EENTRO = 0.00090444 eigenvalues EBANDS = -2562.72827176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85395453 eV energy without entropy = -416.85485897 energy(sigma->0) = -416.85425601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11228 total energy-change (2. order) :-0.1065888E+00 (-0.3651018E-03) number of electron 674.0000008 magnetization 0.0687293 augmentation part 200.2500731 magnetization -0.0221854 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.034183 electrons x Angstroem Tr[quadrupol] -14418.725684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 0.810903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61491E-01 rms(broyden)= 0.61490E-01 rms(prec ) = 0.73720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 23.1870 7.9965 2.6948 2.1947 2.1947 2.3235 2.3235 1.4732 1.4732 1.2953 1.2953 0.8922 0.8922 0.7018 0.7018 0.8676 0.8676 0.7139 0.7139 0.6383 0.6383 0.5212 0.5212 0.3601 0.3601 0.4002 0.1291 0.3630 0.3512 0.3155 0.3023 0.2889 0.2721 0.2244 0.2496 0.2394 0.2430 0.2298 0.1872 0.1892 0.1754 0.1717 0.1670 0.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46309462 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401358.39196174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54729816 PAW double counting = 62074.59809977 -60453.79660227 entropy T*S EENTRO = 0.00063539 eigenvalues EBANDS = -2570.14523715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96054331 eV energy without entropy = -416.96117870 energy(sigma->0) = -416.96075511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11211 total energy-change (2. order) :-0.8270166E-01 (-0.3241997E-03) number of electron 674.0000008 magnetization -0.2961973 augmentation part 200.2469447 magnetization -0.2775887 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.028724 electrons x Angstroem Tr[quadrupol] -14418.693223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.681390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33303E-01 rms(broyden)= 0.33301E-01 rms(prec ) = 0.35502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 23.5938 5.3153 2.8799 2.0933 2.0933 2.1265 1.7142 1.7142 1.0902 1.0902 0.8749 0.8749 0.9600 0.7482 0.7482 0.7109 0.6165 0.6165 0.5283 0.5283 0.1116 0.3860 0.3860 0.3740 0.3203 0.3203 0.1623 0.1670 0.1712 0.1754 0.1899 0.1877 0.2997 0.2928 0.2842 0.2704 0.2303 0.2303 0.2499 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33359126 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401357.88856057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46989019 PAW double counting = 62073.89017005 -60453.10533228 entropy T*S EENTRO = 0.00091113 eigenvalues EBANDS = -2570.50804467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04324497 eV energy without entropy = -417.04415610 energy(sigma->0) = -417.04354868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12000 total energy-change (2. order) :-0.4376724E-02 (-0.5040182E-03) number of electron 674.0000008 magnetization 0.0680819 augmentation part 200.2317608 magnetization 0.1886833 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.030400 electrons x Angstroem Tr[quadrupol] -14419.467963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -0.721165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33615E-01 rms(broyden)= 0.33612E-01 rms(prec ) = 0.40326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 23.2575 6.0966 3.0064 2.1061 2.1061 1.8795 1.8795 1.8437 1.1975 1.1975 0.8797 0.8797 1.0015 0.7543 0.7543 0.7156 0.6306 0.6306 0.5270 0.5270 0.1173 0.3954 0.3954 0.3897 0.3617 0.3234 0.1623 0.1670 0.1711 0.1753 0.1899 0.1878 0.3017 0.2920 0.2810 0.2810 0.2623 0.2302 0.2302 0.2500 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93103383 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401376.39357940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52924027 PAW double counting = 62059.29355992 -60438.42243781 entropy T*S EENTRO = 0.00161797 eigenvalues EBANDS = -2550.75118638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04762169 eV energy without entropy = -417.04923966 energy(sigma->0) = -417.04816101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.5223239E-01 (-0.2221246E-03) number of electron 674.0000008 magnetization 0.1632668 augmentation part 200.2234524 magnetization 0.1942277 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.014581 electrons x Angstroem Tr[quadrupol] -14419.040634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.998468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19861E-01 rms(broyden)= 0.19861E-01 rms(prec ) = 0.25203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 23.1361 7.2970 3.1020 2.1084 2.1084 1.9426 1.9426 1.7996 1.3197 1.3197 1.0766 0.8778 0.8778 0.7664 0.7664 0.7163 0.7163 0.6947 0.5267 0.5267 0.5595 0.1181 0.3980 0.3897 0.3576 0.3400 0.1623 0.1670 0.1711 0.1753 0.1899 0.1878 0.3008 0.3008 0.3018 0.2859 0.2299 0.2299 0.2753 0.2581 0.2428 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65375103 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401372.11652499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49328426 PAW double counting = 62059.08920306 -60438.16902682 entropy T*S EENTRO = 0.00138431 eigenvalues EBANDS = -2554.81605485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09985408 eV energy without entropy = -417.10123838 energy(sigma->0) = -417.10031551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10933 total energy-change (2. order) :-0.3680419E-01 (-0.1185328E-03) number of electron 674.0000008 magnetization 0.0983708 augmentation part 200.2170347 magnetization 0.0912702 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.016022 electrons x Angstroem Tr[quadrupol] -14418.909171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.810288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13579E-01 rms(broyden)= 0.13579E-01 rms(prec ) = 0.15654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4286 23.2521 8.3422 3.0547 2.1022 2.1022 1.9364 1.9364 1.6867 1.4289 1.4289 1.1892 0.8648 0.8648 0.7984 0.7984 0.7731 0.7731 0.6958 0.5260 0.5260 0.5439 0.5439 0.1124 0.3835 0.3259 0.3259 0.3548 0.3385 0.1623 0.1670 0.1711 0.1753 0.1898 0.1877 0.3078 0.2994 0.2860 0.2742 0.2298 0.2298 0.2426 0.2497 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84192970 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401370.39881437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46100045 PAW double counting = 62058.45699482 -60437.51462721 entropy T*S EENTRO = 0.00121460 eigenvalues EBANDS = -2556.74848617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13665827 eV energy without entropy = -417.13787286 energy(sigma->0) = -417.13706313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10659 total energy-change (2. order) :-0.3617547E-01 (-0.5438491E-04) number of electron 674.0000008 magnetization 0.0618913 augmentation part 200.2170626 magnetization 0.0543342 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.025061 electrons x Angstroem Tr[quadrupol] -14418.860026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.043129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94998E-02 rms(broyden)= 0.94990E-02 rms(prec ) = 0.11107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 23.2076 9.3803 2.9584 2.0960 2.0960 2.0625 2.0625 1.4775 1.4775 1.4184 1.3108 0.8743 0.8743 0.8107 0.8107 0.8592 0.8592 0.7237 0.6067 0.6067 0.5289 0.5289 0.1138 0.3993 0.3660 0.3660 0.3265 0.3265 0.3141 0.3141 0.1623 0.1670 0.1710 0.1754 0.1898 0.1877 0.2984 0.2880 0.2724 0.2297 0.2297 0.2427 0.2475 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60907759 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401369.20931714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41730638 PAW double counting = 62056.36670950 -60435.41961660 entropy T*S EENTRO = 0.00111120 eigenvalues EBANDS = -2557.70223460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17283374 eV energy without entropy = -417.17394494 energy(sigma->0) = -417.17320414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10954 total energy-change (2. order) :-0.3982212E-01 (-0.4338994E-04) number of electron 674.0000008 magnetization 0.0356891 augmentation part 200.2190723 magnetization 0.0308028 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.034462 electrons x Angstroem Tr[quadrupol] -14418.828940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -1.228805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13092E-01 rms(broyden)= 0.13091E-01 rms(prec ) = 0.18523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 21.1126 8.4440 2.2085 2.2085 2.6029 1.9232 1.9232 1.9267 0.9739 0.9739 0.7239 0.7239 0.8356 0.7162 0.7162 0.6973 0.4997 0.4997 0.5802 0.5802 0.5276 0.1079 0.3833 0.3665 0.3486 0.1623 0.1676 0.1719 0.1752 0.1893 0.2118 0.3153 0.3074 0.2938 0.2854 0.2704 0.2307 0.2505 0.2465 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42338585 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401368.14737501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36968858 PAW double counting = 62054.76559598 -60433.82080304 entropy T*S EENTRO = 0.00116195 eigenvalues EBANDS = -2558.56844009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21265585 eV energy without entropy = -417.21381781 energy(sigma->0) = -417.21304317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10733 total energy-change (2. order) :-0.2654408E-01 (-0.2491961E-04) number of electron 674.0000008 magnetization 0.0881977 augmentation part 200.2198434 magnetization 0.0882799 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.037392 electrons x Angstroem Tr[quadrupol] -14418.729640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -2.560496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93753E-02 rms(broyden)= 0.93752E-02 rms(prec ) = 0.12945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3976 21.0319 8.8104 2.2593 2.2593 2.6358 1.9757 1.9757 1.9267 1.0504 1.0504 0.7257 0.7257 0.8308 0.7267 0.7267 0.7314 0.4982 0.4982 0.6083 0.5733 0.5733 0.1076 0.4139 0.3736 0.3699 0.3371 0.1623 0.1676 0.1720 0.1752 0.1893 0.2119 0.3132 0.2968 0.2856 0.2895 0.2706 0.2303 0.2504 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.09168862 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401368.22565389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34431926 PAW double counting = 62055.34965353 -60434.41539257 entropy T*S EENTRO = 0.00125561 eigenvalues EBANDS = -2557.14920042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23919994 eV energy without entropy = -417.24045554 energy(sigma->0) = -417.23961847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) :-0.1822777E-01 (-0.1820891E-04) number of electron 674.0000008 magnetization 0.0001883 augmentation part 200.2182971 magnetization -0.0124453 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.041818 electrons x Angstroem Tr[quadrupol] -14418.761776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction -2.114931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77805E-02 rms(broyden)= 0.77803E-02 rms(prec ) = 0.10271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 21.8289 8.9583 2.1588 2.1588 2.6620 1.9646 1.9646 1.9232 1.6412 0.9354 0.9354 0.7190 0.7190 0.8443 0.6916 0.6916 0.6857 0.5994 0.5994 0.4963 0.4963 0.5511 0.1064 0.3843 0.3721 0.3677 0.1623 0.1675 0.1721 0.1751 0.1893 0.2119 0.3254 0.3121 0.2971 0.2856 0.2301 0.2774 0.2705 0.2505 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.53724350 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401368.67187915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33041318 PAW double counting = 62055.59718125 -60434.66097149 entropy T*S EENTRO = 0.00125181 eigenvalues EBANDS = -2557.15479673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25742771 eV energy without entropy = -417.25867952 energy(sigma->0) = -417.25784498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9831 total energy-change (2. order) :-0.1087401E-01 (-0.1000869E-04) number of electron 674.0000008 magnetization -0.0171471 augmentation part 200.2182979 magnetization -0.0146696 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.051795 electrons x Angstroem Tr[quadrupol] -14418.845434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -2.310445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47233E-02 rms(broyden)= 0.47230E-02 rms(prec ) = 0.66142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 21.9060 9.2336 2.1630 2.1630 2.6968 2.2204 2.2204 1.9288 1.7029 0.9636 0.9636 0.7230 0.7230 0.8262 0.7136 0.7136 0.6749 0.6749 0.5796 0.5796 0.5006 0.5006 0.4511 0.1044 0.3754 0.3754 0.3609 0.1623 0.1675 0.1720 0.1751 0.1893 0.2118 0.3209 0.3128 0.2965 0.2852 0.2724 0.2724 0.2299 0.2505 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.34170167 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401370.31431868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32164100 PAW double counting = 62054.76204790 -60433.83039642 entropy T*S EENTRO = 0.00127147 eigenvalues EBANDS = -2555.31437859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26830172 eV energy without entropy = -417.26957318 energy(sigma->0) = -417.26872554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8778 total energy-change (2. order) :-0.3837988E-02 (-0.6346477E-05) number of electron 674.0000008 magnetization 0.0305822 augmentation part 200.2182669 magnetization 0.0354786 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.059025 electrons x Angstroem Tr[quadrupol] -14418.914285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction -2.456849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32730E-02 rms(broyden)= 0.32727E-02 rms(prec ) = 0.44033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 21.8030 9.7627 2.9122 2.1955 2.1955 2.6026 2.2998 1.9259 1.3525 1.1633 0.9510 0.9510 0.7240 0.7240 0.8787 0.7155 0.7155 0.7054 0.5914 0.5914 0.4969 0.4969 0.5021 0.1009 0.3880 0.3744 0.3683 0.3378 0.1623 0.1675 0.1719 0.1749 0.1893 0.2117 0.3189 0.3061 0.2960 0.2841 0.2712 0.2712 0.2298 0.2504 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.19527436 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401371.74123748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31973810 PAW double counting = 62054.06882235 -60433.13889026 entropy T*S EENTRO = 0.00129070 eigenvalues EBANDS = -2553.74126739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27213970 eV energy without entropy = -417.27343040 energy(sigma->0) = -417.27256994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8618 total energy-change (2. order) :-0.2105205E-02 (-0.6645766E-05) number of electron 674.0000008 magnetization 0.0316031 augmentation part 200.2181158 magnetization 0.0265477 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.063915 electrons x Angstroem Tr[quadrupol] -14418.954820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction -2.851087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21678E-02 rms(broyden)= 0.21674E-02 rms(prec ) = 0.24836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 15.0237 9.2397 3.2296 2.3798 2.2146 1.8981 1.5871 1.5871 1.3334 0.9839 0.9839 0.9779 0.7416 0.7416 0.6804 0.6804 0.5870 0.5059 0.5059 0.4796 0.4796 0.0768 0.4054 0.3856 0.3569 0.1914 0.1623 0.1674 0.1747 0.1717 0.3284 0.3105 0.2976 0.2930 0.2288 0.2720 0.2688 0.2497 0.2461 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.80101939 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401373.01567265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31995578 PAW double counting = 62053.59823262 -60432.66718002 entropy T*S EENTRO = 0.00129266 eigenvalues EBANDS = -2552.07602261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27424491 eV energy without entropy = -417.27553757 energy(sigma->0) = -417.27467580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7050 total energy-change (2. order) :-0.5543542E-03 (-0.1668515E-05) number of electron 674.0000008 magnetization 0.0114465 augmentation part 200.2182675 magnetization 0.0057052 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.065787 electrons x Angstroem Tr[quadrupol] -14418.969701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction -3.130897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22210E-02 rms(broyden)= 0.22207E-02 rms(prec ) = 0.23216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2992 15.0797 9.6351 3.5100 2.5557 2.1931 1.6508 1.6508 1.8973 1.3161 1.3161 0.7785 0.7785 0.8891 0.8891 0.6771 0.6771 0.5629 0.5629 0.5821 0.0693 0.4521 0.4521 0.4045 0.4045 0.1915 0.1623 0.1673 0.1747 0.1717 0.3572 0.3376 0.3144 0.3144 0.2938 0.2901 0.2288 0.2712 0.2647 0.2497 0.2453 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52120216 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401373.57106746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32030927 PAW double counting = 62053.33992940 -60432.40771842 entropy T*S EENTRO = 0.00130569 eigenvalues EBANDS = -2551.24288983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27479926 eV energy without entropy = -417.27610495 energy(sigma->0) = -417.27523449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6574 total energy-change (2. order) :-0.4626327E-03 (-0.1030603E-05) number of electron 674.0000008 magnetization 0.0068598 augmentation part 200.2183855 magnetization 0.0046142 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.068349 electrons x Angstroem Tr[quadrupol] -14419.011387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -3.048898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10549E-02 rms(broyden)= 0.10545E-02 rms(prec ) = 0.11747E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 15.1425 10.4482 3.5646 2.6017 2.2288 1.6611 1.6611 1.8992 1.4808 1.4808 1.0039 0.7759 0.7759 0.8439 0.6842 0.6842 0.6657 0.6657 0.4906 0.4906 0.0583 0.5009 0.4198 0.3935 0.3935 0.3585 0.1912 0.1623 0.1673 0.1748 0.1717 0.3300 0.3108 0.3011 0.2937 0.2278 0.2765 0.2693 0.2419 0.2453 0.2490 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.60319028 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401374.21693945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32030759 PAW double counting = 62053.10457936 -60432.17304235 entropy T*S EENTRO = 0.00129805 eigenvalues EBANDS = -2550.67878529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27526190 eV energy without entropy = -417.27655995 energy(sigma->0) = -417.27569458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6698 total energy-change (2. order) :-0.4133476E-03 (-0.8623065E-06) number of electron 674.0000008 magnetization 0.0067614 augmentation part 200.2183984 magnetization 0.0050057 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.070024 electrons x Angstroem Tr[quadrupol] -14419.029630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction -3.123593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69003E-03 rms(broyden)= 0.68940E-03 rms(prec ) = 0.85020E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 15.1521 10.7258 3.6767 2.6659 1.6918 1.6918 2.2152 1.9803 1.8260 1.3017 1.3017 0.7607 0.7607 0.8319 0.8319 0.6665 0.6665 0.6405 0.5892 0.4798 0.4798 0.5108 0.0596 0.4008 0.4008 0.3600 0.3600 0.1907 0.1623 0.1673 0.1717 0.1748 0.3266 0.3134 0.2922 0.2955 0.2267 0.2752 0.2687 0.2376 0.2453 0.2489 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52848923 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401374.62296412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32048000 PAW double counting = 62053.10162721 -60432.16963320 entropy T*S EENTRO = 0.00129913 eigenvalues EBANDS = -2550.19910342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27567524 eV energy without entropy = -417.27697438 energy(sigma->0) = -417.27610829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5593 total energy-change (2. order) :-0.3407988E-03 (-0.7450236E-06) number of electron 674.0000008 magnetization 0.0009811 augmentation part 200.2183860 magnetization -0.0007567 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.071142 electrons x Angstroem Tr[quadrupol] -14419.029761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction -3.385719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91591E-03 rms(broyden)= 0.91545E-03 rms(prec ) = 0.12657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3369 16.0785 10.6507 3.9093 2.6461 1.6656 1.6656 2.2303 2.0480 1.8450 1.4029 1.4029 0.7802 0.7802 0.8711 0.8711 0.6901 0.6901 0.6496 0.6496 0.4865 0.4865 0.0580 0.4666 0.4666 0.4001 0.3871 0.3533 0.3533 0.1907 0.1623 0.1672 0.1715 0.1748 0.3249 0.3112 0.2945 0.2917 0.2269 0.2746 0.2687 0.2355 0.2450 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26635865 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401374.89059846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32067761 PAW double counting = 62053.16910129 -60432.23655601 entropy T*S EENTRO = 0.00129868 eigenvalues EBANDS = -2549.67042772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27601604 eV energy without entropy = -417.27731472 energy(sigma->0) = -417.27644894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4581 total energy-change (2. order) :-0.1605047E-03 (-0.3414411E-06) number of electron 674.0000008 magnetization -0.0021101 augmentation part 200.2184338 magnetization -0.0025698 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.071853 electrons x Angstroem Tr[quadrupol] -14419.039761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction -3.419585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58439E-03 rms(broyden)= 0.58370E-03 rms(prec ) = 0.82228E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 12.8400 8.2835 3.8150 2.2331 2.2331 2.1369 1.8144 1.4113 1.4113 1.0131 1.0131 0.9479 0.6429 0.6429 0.7817 0.7817 0.6919 0.6919 0.0453 0.5870 0.5563 0.4281 0.3922 0.1802 0.1623 0.1672 0.1713 0.3636 0.3457 0.3457 0.3269 0.2262 0.3021 0.2901 0.2954 0.2376 0.2454 0.2498 0.2715 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23248922 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401375.10562577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32078811 PAW double counting = 62053.17503528 -60432.24263970 entropy T*S EENTRO = 0.00130059 eigenvalues EBANDS = -2549.42165420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27617655 eV energy without entropy = -417.27747714 energy(sigma->0) = -417.27661008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4343 total energy-change (2. order) :-0.9709510E-04 (-0.2145431E-06) number of electron 674.0000008 magnetization 0.0019919 augmentation part 200.2184650 magnetization 0.0021729 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.072499 electrons x Angstroem Tr[quadrupol] -14419.038413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction -3.666644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38113E-03 rms(broyden)= 0.38007E-03 rms(prec ) = 0.54147E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 12.8341 8.2680 4.1006 2.3907 2.3907 2.1309 1.8505 1.4089 1.4089 1.0200 1.0200 0.9979 0.8492 0.8492 0.6423 0.6423 0.7113 0.7113 0.0453 0.5999 0.5696 0.5510 0.4302 0.3970 0.1802 0.1623 0.1672 0.1714 0.3620 0.3473 0.3272 0.2261 0.3010 0.3010 0.2972 0.2873 0.2370 0.2454 0.2498 0.2713 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98542762 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401375.30648880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32097867 PAW double counting = 62053.18429783 -60432.25200021 entropy T*S EENTRO = 0.00130207 eigenvalues EBANDS = -2548.97392074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27627364 eV energy without entropy = -417.27757572 energy(sigma->0) = -417.27670767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3836 total energy-change (2. order) :-0.7681642E-04 (-0.1318811E-06) number of electron 674.0000008 magnetization 0.0040834 augmentation part 200.2183754 magnetization 0.0034397 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.073050 electrons x Angstroem Tr[quadrupol] -14419.037219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction -3.912423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42140E-03 rms(broyden)= 0.42045E-03 rms(prec ) = 0.56440E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2452 12.8466 8.4481 4.1641 2.4831 2.4831 2.1318 1.8540 1.4406 1.4406 1.0015 1.0015 1.0203 0.9060 0.9060 0.6428 0.6428 0.7326 0.7326 0.0462 0.6414 0.5824 0.5404 0.4278 0.1623 0.1672 0.1714 0.1801 0.3943 0.3814 0.3675 0.3477 0.3274 0.2261 0.2370 0.2454 0.2497 0.3017 0.2980 0.2980 0.2865 0.2711 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73964671 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401375.54491603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32149273 PAW double counting = 62053.21896740 -60432.28649969 entropy T*S EENTRO = 0.00130299 eigenvalues EBANDS = -2548.49047450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27635046 eV energy without entropy = -417.27765345 energy(sigma->0) = -417.27678479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3684 total energy-change (2. order) :-0.4013065E-04 (-0.9116710E-07) number of electron 674.0000008 magnetization 0.0031450 augmentation part 200.2183411 magnetization 0.0021298 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.073313 electrons x Angstroem Tr[quadrupol] -14419.043211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction -3.926532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35191E-03 rms(broyden)= 0.35078E-03 rms(prec ) = 0.41212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2549 12.8569 8.8517 4.2095 2.5665 2.5665 2.1076 1.8906 1.4784 1.4784 1.5161 1.0265 1.0265 0.9310 0.6484 0.6484 0.8018 0.7359 0.7359 0.7221 0.0469 0.5898 0.5455 0.5455 0.4293 0.3958 0.1623 0.1672 0.1714 0.1801 0.3623 0.3465 0.2047 0.3273 0.3018 0.2985 0.2985 0.2867 0.2260 0.2428 0.2456 0.2494 0.2710 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72553660 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401375.68842823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32177560 PAW double counting = 62053.22101220 -60432.28848278 entropy T*S EENTRO = 0.00130265 eigenvalues EBANDS = -2548.33323655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27639059 eV energy without entropy = -417.27769324 energy(sigma->0) = -417.27682481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3355 total energy-change (2. order) :-0.1924213E-04 (-0.6220854E-07) number of electron 674.0000008 magnetization 0.0016742 augmentation part 200.2183530 magnetization 0.0008804 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.073655 electrons x Angstroem Tr[quadrupol] -14419.038020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -4.164584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21155E-03 rms(broyden)= 0.20965E-03 rms(prec ) = 0.24180E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 12.9942 9.4371 4.2328 2.8846 2.5650 2.1026 2.1026 1.7612 1.4085 1.4085 1.0525 1.0525 1.0022 0.8175 0.8175 0.6456 0.6456 0.7696 0.7164 0.5775 0.5775 0.5751 0.0469 0.4305 0.4305 0.3945 0.1623 0.1672 0.1714 0.1803 0.1759 0.3633 0.3465 0.3274 0.2264 0.3025 0.2980 0.2980 0.2876 0.2384 0.2453 0.2496 0.2708 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48748264 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401375.81236800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32186961 PAW double counting = 62053.16965971 -60432.23716017 entropy T*S EENTRO = 0.00130381 eigenvalues EBANDS = -2547.97132735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27640983 eV energy without entropy = -417.27771364 energy(sigma->0) = -417.27684444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3115 total energy-change (2. order) :-0.3668392E-06 (-0.4075556E-07) number of electron 674.0000008 magnetization 0.0016742 augmentation part 200.2183530 magnetization 0.0008804 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.073889 electrons x Angstroem Tr[quadrupol] -14419.030703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction -4.398271 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.25379495 Ewald energy TEWEN = 351478.81349661 -Hartree energ DENC = -401375.88892192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32187890 PAW double counting = 62053.13779368 -60432.20544777 entropy T*S EENTRO = 0.00130436 eigenvalues EBANDS = -2547.66094231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.69072 E6 (eV) : -19.9221 E8 (eV) : -17.7686 % 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 387121.32070386275.18789************ -307.75715 151.99377 184.37796 Hartree397295.65392396634.68214************ -162.31877 113.64041 190.60558 E(xc) -2991.32870 -2991.94697 -3011.07628 -0.56671 0.15788 -0.06958 Local ************************802281.69423 443.25650 -258.79570 -376.69011 n-local 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0.924E+01 -.198E+01 0.295E-04 -.665E-04 0.972E-03 ----------------------------------------------------------------------------------------------- -.226E+02 0.477E+01 0.313E+01 0.909E-12 0.114E-12 -.227E-12 0.226E+02 -.477E+01 -.304E+01 -.484E-03 -.354E-04 -.854E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05205 6.38696 0.00372 -0.005113 0.004319 -0.019122 9.66669 8.78592 0.00291 -0.000788 -0.003498 -0.028688 8.28141 6.38670 0.00428 0.002025 0.006571 -0.013511 6.89513 8.78721 0.00107 -0.001886 0.001052 -0.031430 12.43798 3.98512 0.00472 0.006222 -0.001430 -0.001005 11.05191 1.58527 0.00147 0.003475 0.006032 -0.016777 9.66684 3.98546 0.00156 0.001081 -0.000616 -0.026015 2.73671 1.58566 0.00433 0.002140 0.011152 -0.002755 15.20999 8.78796 0.00285 -0.001187 -0.000743 -0.021510 13.82384 6.38724 0.00425 -0.005028 -0.001070 -0.008284 12.43832 8.78673 0.00204 -0.000836 0.000257 -0.024108 5.50931 6.38695 0.00481 0.001786 0.001262 -0.005222 8.28190 1.58463 0.00200 -0.001335 0.002217 -0.018177 6.89575 3.98561 0.00485 -0.004046 0.001719 -0.009088 5.50965 1.58484 0.00453 -0.005871 0.000060 -0.005934 4.12311 3.98575 0.00289 -0.005352 0.000171 -0.008088 12.43808 7.18400 2.29663 0.001871 -0.005299 -0.054168 11.05390 4.78550 2.29535 0.004281 -0.008768 -0.054564 9.66682 7.18529 2.30001 0.001941 -0.004763 -0.042905 13.82833 4.78324 2.30417 -0.008594 -0.010437 -0.046108 11.05115 9.58576 2.29623 0.003040 -0.001389 -0.055003 4.12295 2.38891 2.30331 0.007777 -0.002903 -0.021786 8.28245 9.58688 2.29437 0.002436 0.004508 -0.063462 12.44599 2.38892 2.30329 0.024293 0.006072 -0.024388 8.28049 4.78646 2.29631 -0.002090 -0.013193 -0.056842 6.89559 7.18557 2.29704 0.003591 -0.008790 -0.047368 5.50603 4.78387 2.30258 0.016720 -0.005353 -0.075198 15.21040 7.18079 2.29758 -0.004919 0.003551 -0.076846 9.66834 2.38394 2.29590 0.001416 0.008703 -0.039845 13.82497 9.58686 2.29633 -0.007769 -0.002963 -0.052341 6.89019 2.38721 2.29829 -0.003002 -0.001407 -0.061912 16.59678 9.58648 2.29518 0.012062 0.006724 -0.060308 5.50275 3.18227 4.55769 0.010767 0.002012 0.069160 4.12563 5.57928 4.55637 0.002662 0.016204 0.047911 2.75368 3.18685 4.57617 0.008400 0.003896 0.117765 12.43771 5.57934 4.54685 -0.013408 -0.005941 0.055355 6.89960 0.78148 4.54389 -0.003068 -0.000139 0.065857 11.05536 7.98075 4.54571 0.002695 0.004793 0.051014 4.12393 0.77668 4.54609 -0.005621 -0.007505 0.068453 13.82784 7.98253 4.54114 -0.001789 0.020941 0.036778 9.66715 5.57693 4.54895 -0.004404 -0.001617 0.069018 8.28497 3.17572 4.53908 -0.005874 -0.008402 0.039797 6.89804 5.58221 4.54743 0.029725 0.009267 0.011098 11.05553 3.17775 4.54347 0.017639 -0.004717 0.050678 8.28020 7.98078 4.54643 -0.005019 0.003326 0.052243 1.35071 0.78122 4.54216 0.013981 0.010375 0.060457 5.50747 7.98368 4.54126 0.003626 0.035806 0.004216 9.66833 0.78034 4.54991 0.006398 0.003993 0.046289 6.91857 3.96785 6.81005 -0.054352 -0.008618 -0.185879 5.51653 1.55478 6.83858 -0.017778 0.011397 0.025093 4.12281 3.97804 6.88856 -0.018648 0.090759 0.090810 8.28656 1.56992 6.85592 0.008415 -0.025981 -0.004721 5.52540 6.39766 6.82792 -0.006666 0.047355 -0.080094 15.21107 8.77772 6.84478 0.002664 0.007696 0.024043 13.81140 6.38857 6.83137 0.010299 0.018259 -0.013056 12.44073 8.77288 6.84330 0.000262 0.014083 0.012278 2.73250 1.55561 6.84096 0.015721 0.019158 0.042747 12.42331 3.97365 6.84242 0.008283 0.007583 0.034404 11.05341 1.57163 6.84586 -0.001644 0.004634 0.013293 9.67382 3.97231 6.85102 0.029216 0.014206 -0.007315 9.66868 8.76764 6.84433 -0.008415 0.001508 0.010166 8.28863 6.37380 6.86300 0.043896 0.043669 -0.008324 6.89840 8.77307 6.84261 0.009900 0.010439 0.015252 11.05073 6.37378 6.84668 -0.017687 0.001390 0.011670 7.56804 3.54605 9.48343 1.845788 -2.147799 -0.667161 7.55143 5.09626 9.18900 0.413595 0.049052 -0.223894 5.36094 4.38710 9.38861 0.265321 -0.050753 -0.129472 4.18325 5.40494 9.33592 -0.166204 0.207615 -0.091150 7.05705 4.31918 9.52369 -2.246361 1.747883 -0.219845 4.40563 4.47335 9.16536 -0.529509 -0.437785 0.154674 8.66951 4.27854 11.52538 3.161023 0.415436 -0.076553 6.50574 5.50949 11.92191 1.004979 -0.775579 0.116251 7.29294 4.26903 11.79960 -3.847149 0.660353 1.383452 ----------------------------------------------------------------------------------- total drift: 0.000171 0.000505 0.001241 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9671265342 eV energy without entropy= -454.9684308913 energy(sigma->0) = -454.96756132 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.214 7.202 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.202 7.792 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.204 7.793 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.202 7.791 13 0.375 0.214 7.204 7.793 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.213 7.203 7.791 17 0.366 0.274 7.197 7.838 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.838 20 0.366 0.274 7.198 7.838 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.198 7.838 24 0.365 0.273 7.200 7.838 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.197 7.838 27 0.366 0.274 7.198 7.838 28 0.366 0.274 7.200 7.839 29 0.366 0.274 7.196 7.836 30 0.366 0.274 7.196 7.836 31 0.365 0.274 7.200 7.839 32 0.366 0.274 7.196 7.836 33 0.366 0.276 7.196 7.838 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.366 0.273 7.199 7.838 38 0.366 0.274 7.198 7.837 39 0.366 0.274 7.199 7.838 40 0.366 0.274 7.199 7.840 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.839 43 0.366 0.275 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.200 7.838 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.199 7.840 48 0.366 0.274 7.199 7.839 49 0.372 0.223 7.216 7.812 50 0.375 0.213 7.209 7.797 51 0.352 0.227 7.181 7.760 52 0.376 0.216 7.205 7.797 53 0.375 0.215 7.218 7.809 54 0.376 0.216 7.202 7.793 55 0.377 0.215 7.211 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.213 7.206 7.793 58 0.375 0.213 7.206 7.794 59 0.376 0.215 7.202 7.793 60 0.377 0.218 7.204 7.798 61 0.376 0.216 7.200 7.792 62 0.379 0.218 7.207 7.804 63 0.376 0.217 7.199 7.793 64 0.377 0.216 7.200 7.793 65 1.227 0.712 0.405 2.343 66 1.145 0.631 0.351 2.127 67 1.162 0.713 0.353 2.228 68 1.176 0.631 0.355 2.162 69 0.146 0.651 0.000 0.797 70 0.147 0.642 0.000 0.788 71 0.154 0.632 0.000 0.786 72 0.155 0.621 0.000 0.776 73 0.521 0.698 0.121 1.340 -------------------------------------------------- tot 29.53 21.59 462.43 513.56 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): 6322.992 User time (sec): 5228.233 System time (sec): 1094.758 Elapsed time (sec): 6326.547 Maximum memory used (kb): 206060. Average memory used (kb): N/A Minor page faults: 629928 Major page faults: 6 Voluntary context switches: 4050