vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 13:20:31 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 6 2.77 2 2.77 8 2.77 3 2.77 9 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80 29 2.80 8 0.164 0.165 0.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 5 2.77 12 2.77 28 2.80 17 2.80 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.80 27 2.80 13 0.665 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.414 0.415 0.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.414 0.165 0.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80 22 2.81 16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.80 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 25 2.77 17 2.77 21 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.81 20 0.998 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.81 10 2.81 21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.77 31 2.77 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77 26 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.79 8 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77 27 2.77 14 2.80 3 2.80 7 2.80 26 0.248 0.748 0.079- 47 2.76 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 22 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78 32 2.78 12 2.79 10 2.80 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 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 33 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 31 2.77 39 2.77 37 2.78 43 2.78 42 2.78 50 2.80 51 2.83 34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 2.77 36 2.78 53 2.78 55 2.79 51 2.83 35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 20 2.78 57 2.78 46 2.79 44 2.79 24 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.78 64 2.80 58 2.80 37 0.582 0.081 0.157- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.80 52 2.80 38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.79 61 2.80 64 2.80 39 0.332 0.081 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 56 2.80 54 2.80 41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.81 42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 48 2.77 37 2.77 25 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.332 0.582 0.157- 25 2.76 27 2.76 26 2.76 49 2.77 45 2.77 41 2.77 34 2.77 42 2.78 53 2.78 47 2.78 33 2.78 62 2.82 44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77 35 2.79 58 2.79 60 2.80 59 2.80 45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.80 62 2.82 46 0.081 0.081 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77 35 2.79 57 2.79 59 2.80 63 2.80 47 0.081 0.832 0.156- 26 2.76 32 2.76 28 2.76 48 2.77 40 2.77 46 2.77 45 2.77 53 2.77 34 2.77 43 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 42 2.77 47 2.77 30 2.77 32 2.77 40 2.77 44 2.77 29 2.77 37 2.77 46 2.77 59 2.79 52 2.80 54 2.80 49 0.417 0.413 0.234- 66 2.71 42 2.75 33 2.75 65 2.76 60 2.76 43 2.77 52 2.77 62 2.78 50 2.79 51 2.79 53 2.80 50 0.416 0.162 0.235- 56 2.76 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80 51 2.80 51 0.164 0.415 0.237- 55 2.78 67 2.78 58 2.78 53 2.79 49 2.79 57 2.80 35 2.80 50 2.80 34 2.83 33 2.83 52 0.666 0.163 0.236- 54 2.76 49 2.77 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80 42 2.82 53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.77 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80 49 2.80 54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80 47 2.80 55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.79 40 2.80 37 2.80 57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 58 2.79 46 2.79 39 2.79 51 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.78 55 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80 39 2.80 62 0.416 0.664 0.236- 66 2.76 64 2.76 61 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.81 45 2.82 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80 46 2.80 64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80 38 2.80 65 0.501 0.369 0.325- 69 0.98 66 1.55 67 2.39 49 2.76 66 0.418 0.528 0.316- 69 1.00 65 1.55 67 2.33 49 2.71 62 2.76 67 0.255 0.456 0.322- 70 1.00 68 1.57 66 2.33 65 2.39 51 2.78 68 0.094 0.562 0.321- 70 0.98 67 1.57 69 0.406 0.448 0.325- 65 0.98 66 1.00 70 0.163 0.463 0.317- 68 0.98 67 1.00 71 0.558 0.451 0.399- 72 0.305 0.575 0.411- 73 0.434 0.443 0.410- 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) 0.664209300 0.665278050 0.999937190 0.414423960 0.915035700 0.999876530 0.414391060 0.665273100 0.999976250 0.164331600 0.915232470 0.999793010 0.914418470 0.415053100 0.000034520 0.914306720 0.165183640 0.999856400 0.664422530 0.415097890 0.999828740 0.164257750 0.165276890 0.000015390 0.914258020 0.915322660 0.999889680 0.914223850 0.665267080 0.999988930 0.664343950 0.915172500 0.999850940 0.164356280 0.665260120 0.000017710 0.664525700 0.165067740 0.999869390 0.414434270 0.415136160 0.000008350 0.414419570 0.165071690 0.000010050 0.164318510 0.415140690 0.999937710 0.747845930 0.748142750 0.078991020 0.747936860 0.498357220 0.078940750 0.497822140 0.748312400 0.079164960 0.998311520 0.498048990 0.079339920 0.497637590 0.998348980 0.078975910 0.247533000 0.248882430 0.079376450 0.247880790 0.998536980 0.078873310 0.998473920 0.248942730 0.079350730 0.497712880 0.498431360 0.078964060 0.247888370 0.748329590 0.079018800 0.247628470 0.498172980 0.079178820 0.998024330 0.747823940 0.078963450 0.747970640 0.248349530 0.079001080 0.747726500 0.998493470 0.078980630 0.497087100 0.248651830 0.079036850 0.997849550 0.998544880 0.078905670 0.330633100 0.331469270 0.157038860 0.081529580 0.581301730 0.156890240 0.082611470 0.332041110 0.157925160 0.831254000 0.581065900 0.156659830 0.581610670 0.081439800 0.156585350 0.581599190 0.831272610 0.156599340 0.331553640 0.080852320 0.156674210 0.831475610 0.831599580 0.156397180 0.581563500 0.580821690 0.156760020 0.581993570 0.330651300 0.156326920 0.331702030 0.581533000 0.156511000 0.831877070 0.330955210 0.156533390 0.331210350 0.831280630 0.156624660 0.081260000 0.081494450 0.156518280 0.080865770 0.831901150 0.156286630 0.831481770 0.081342520 0.156735480 0.416997090 0.413307050 0.233784610 0.416403100 0.162124480 0.235480640 0.164064430 0.415458150 0.237433740 0.665850930 0.163369040 0.235983490 0.165054900 0.666900270 0.234689130 0.914962220 0.914282640 0.235673980 0.913032030 0.665648060 0.235066870 0.665239160 0.913845370 0.235579030 0.165522840 0.162247230 0.235626210 0.913668910 0.413967110 0.235635700 0.915130170 0.163761360 0.235670830 0.665830940 0.413870790 0.235798600 0.415455780 0.913221710 0.235610630 0.415795600 0.664158540 0.236271140 0.165401330 0.913808770 0.235563730 0.664724630 0.663883380 0.235692420 0.501014750 0.368742170 0.324552580 0.418301500 0.528434640 0.316093960 0.255333630 0.455537810 0.322257950 0.094179420 0.561825800 0.320698820 0.405562850 0.448406660 0.324627830 0.162811300 0.463060830 0.316710110 0.557742850 0.450501000 0.399226220 0.304522940 0.574915840 0.410844940 0.434368430 0.442778870 0.410188480 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) 0.66420930 0.66527805 0.99993719 0.41442396 0.91503570 0.99987653 0.41439106 0.66527310 0.99997625 0.16433160 0.91523247 0.99979301 0.91441847 0.41505310 0.00003452 0.91430672 0.16518364 0.99985640 0.66442253 0.41509789 0.99982874 0.16425775 0.16527689 0.00001539 0.91425802 0.91532266 0.99988968 0.91422385 0.66526708 0.99998893 0.66434395 0.91517250 0.99985094 0.16435628 0.66526012 0.00001771 0.66452570 0.16506774 0.99986939 0.41443427 0.41513616 0.00000835 0.41441957 0.16507169 0.00001005 0.16431851 0.41514069 0.99993771 0.74784593 0.74814275 0.07899102 0.74793686 0.49835722 0.07894075 0.49782214 0.74831240 0.07916496 0.99831152 0.49804899 0.07933992 0.49763759 0.99834898 0.07897591 0.24753300 0.24888243 0.07937645 0.24788079 0.99853698 0.07887331 0.99847392 0.24894273 0.07935073 0.49771288 0.49843136 0.07896406 0.24788837 0.74832959 0.07901880 0.24762847 0.49817298 0.07917882 0.99802433 0.74782394 0.07896345 0.74797064 0.24834953 0.07900108 0.74772650 0.99849347 0.07898063 0.49708710 0.24865183 0.07903685 0.99784955 0.99854488 0.07890567 0.33063310 0.33146927 0.15703886 0.08152958 0.58130173 0.15689024 0.08261147 0.33204111 0.15792516 0.83125400 0.58106590 0.15665983 0.58161067 0.08143980 0.15658535 0.58159919 0.83127261 0.15659934 0.33155364 0.08085232 0.15667421 0.83147561 0.83159958 0.15639718 0.58156350 0.58082169 0.15676002 0.58199357 0.33065130 0.15632692 0.33170203 0.58153300 0.15651100 0.83187707 0.33095521 0.15653339 0.33121035 0.83128063 0.15662466 0.08126000 0.08149445 0.15651828 0.08086577 0.83190115 0.15628663 0.83148177 0.08134252 0.15673548 0.41699709 0.41330705 0.23378461 0.41640310 0.16212448 0.23548064 0.16406443 0.41545815 0.23743374 0.66585093 0.16336904 0.23598349 0.16505490 0.66690027 0.23468913 0.91496222 0.91428264 0.23567398 0.91303203 0.66564806 0.23506687 0.66523916 0.91384537 0.23557903 0.16552284 0.16224723 0.23562621 0.91366891 0.41396711 0.23563570 0.91513017 0.16376136 0.23567083 0.66583094 0.41387079 0.23579860 0.41545578 0.91322171 0.23561063 0.41579560 0.66415854 0.23627114 0.16540133 0.91380877 0.23556373 0.66472463 0.66388338 0.23569242 0.50101475 0.36874217 0.32455258 0.41830150 0.52843464 0.31609396 0.25533363 0.45553781 0.32225795 0.09417942 0.56182580 0.32069882 0.40556285 0.44840666 0.32462783 0.16281130 0.46306083 0.31671011 0.55774285 0.45050100 0.39922622 0.30452294 0.57491584 0.41084494 0.43436843 0.44277887 0.41018848 position of ions in cartesian coordinates (Angst): 11.05195726 6.38769168 29.05058595 9.66713123 8.78574895 29.04882363 8.28222006 6.38764415 29.05172074 6.89547312 8.78763824 29.04639717 12.43889179 3.98514761 0.00100289 11.05251404 1.58601680 29.04823880 9.66746018 3.98557767 29.04743521 2.73731332 1.58691214 0.00044712 15.21033204 8.78850420 29.04920567 13.82378267 6.38758635 29.05208912 12.43872742 8.78706244 29.04808018 5.51003759 6.38751952 0.00051452 8.28257446 1.58490398 29.04861619 6.89607758 3.98594512 0.00024259 5.50969479 1.58494191 0.00029198 4.12309436 3.98598861 29.05060106 12.43858448 7.18332015 2.29487956 11.05491909 4.78499519 2.29341909 9.66753625 7.18494905 2.29993293 13.82908916 4.78203571 2.30501594 11.05155537 9.58568447 2.29444058 4.12404076 2.38965381 2.30607723 8.28356896 9.58748956 2.29145980 12.44998165 2.39023278 2.30533000 8.28112192 4.78570705 2.29409630 6.89664092 7.18511410 2.29568663 5.50702885 4.78322620 2.30033560 15.21051998 7.18025908 2.29407858 9.66938855 2.38453715 2.29517182 13.82506699 9.58707180 2.29457770 6.88954370 2.38743970 2.29621103 16.59844113 9.58756541 2.29239993 5.50317922 3.18261439 4.56235746 4.12632717 5.58138995 4.55803969 2.75655827 3.18810494 4.58810661 12.43713926 5.57912562 4.55134573 6.89971656 0.78194724 4.54918190 11.05624975 7.98149456 4.54958835 4.12410270 0.77630653 4.55176350 13.82841708 7.98463397 4.54371511 9.66749198 5.57678083 4.55425649 8.28545315 3.17476062 4.54167389 6.90124605 5.58361050 4.54702186 11.05757115 3.17767863 4.54767234 8.28025827 7.98157156 4.55032395 1.35268185 0.78247196 4.54723336 5.50815286 7.98752951 4.54050337 9.66947310 0.78101320 4.55354354 6.91435173 3.96838285 6.79200651 5.51534828 1.55664416 6.84128027 4.12203723 3.98903672 6.89802254 8.28785049 1.56859385 6.85588928 5.52687521 6.40326748 6.81828500 15.21237413 8.77851841 6.84689727 13.81268102 6.39124434 6.82925926 12.44129565 8.77431995 6.84413874 2.73454447 1.55782275 6.84550943 12.42456136 3.97472044 6.84578514 11.05375921 1.57236072 6.84680575 9.67627272 3.97379562 6.85051778 9.66851515 8.76833186 6.84505680 8.29161355 6.37694266 6.86424620 6.89944090 8.77396853 6.84369424 11.04993938 6.37430070 6.84743299 7.59880392 3.54049151 9.42903486 7.56701760 5.07378464 9.18329156 5.35610927 4.37386305 9.36237032 4.15861084 5.39439109 9.31707384 6.98215438 4.30539305 9.43122105 4.37202696 4.44609560 9.20119220 8.68096864 4.32550193 11.59848412 6.56323231 5.52007559 11.93603594 7.27032158 4.25135761 11.91696420 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4705 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4220558E+04 (-0.2538281E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.748316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174928 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401449.63889472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63506619 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00305788 eigenvalues EBANDS = 2464.23076679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.55810510 eV energy without entropy = 4220.56116298 energy(sigma->0) = 4220.55912439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4324999E+04 (-0.3929632E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.748316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174928 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401449.63889472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63506619 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00290270 eigenvalues EBANDS = -1860.76881016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.44131666 eV energy without entropy = -104.43841397 energy(sigma->0) = -104.44034910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.3227360E+03 (-0.3015460E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.748316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174928 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401449.63889472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63506619 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01159936 eigenvalues EBANDS = -2183.51929163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.17729608 eV energy without entropy = -427.18889543 energy(sigma->0) = -427.18116253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8560702E+01 (-0.8463364E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.748316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010476 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174928 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401449.63889472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63506619 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01345278 eigenvalues EBANDS = -2192.08184731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.73799834 eV energy without entropy = -435.75145111 energy(sigma->0) = -435.74248259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2754813E+00 (-0.2748184E+00) number of electron 674.0000008 magnetization 69.8784418 augmentation part 188.3778369 magnetization 53.6130101 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14415.748316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99646E+01 rms(broyden)= 0.99642E+01 rms(prec ) = 0.10039E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64174928 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401449.63889472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63506619 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01353992 eigenvalues EBANDS = -2192.35741574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.01347962 eV energy without entropy = -436.02701954 energy(sigma->0) = -436.01799293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9714 total energy-change (2. order) : 0.4885234E+02 (-0.1101373E+02) number of electron 674.0000008 magnetization 66.9760377 augmentation part 199.2451780 magnetization 49.8321427 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.698378 electrons x Angstroem Tr[quadrupol] -14403.095905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014269 eV added-field ion interaction 33.222138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71073E+01 rms(broyden)= 0.71067E+01 rms(prec ) = 0.75228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 0.9407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.86009516 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400601.81255869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30259290 PAW double counting = 52085.44457553 -50377.35641434 entropy T*S EENTRO = 0.01290544 eigenvalues EBANDS = -2939.45288544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.16113771 eV energy without entropy = -387.17404314 energy(sigma->0) = -387.16543952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10951 total energy-change (2. order) :-0.3322279E+03 (-0.3503159E+02) number of electron 674.0000008 magnetization 65.3168155 augmentation part 183.4469492 magnetization 47.7929757 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -5.618973 electrons x Angstroem Tr[quadrupol] -14416.285488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.923671 eV added-field ion interaction -217.002151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13801E+02 rms(broyden)= 0.13800E+02 rms(prec ) = 0.18228E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6489 1.1206 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1135.72640377 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401453.98713975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.25954736 PAW double counting = 56319.77884001 -54647.61310230 entropy T*S EENTRO = -0.00577337 eigenvalues EBANDS = -2123.38833636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -719.38900890 eV energy without entropy = -719.38323553 energy(sigma->0) = -719.38708444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.2154556E+03 (-0.1136546E+02) number of electron 674.0000008 magnetization 62.6448091 augmentation part 196.7376628 magnetization 50.3435836 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 3.108323 electrons x Angstroem Tr[quadrupol] -14419.250341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.282654 eV added-field ion interaction 120.042013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90925E+01 rms(broyden)= 0.90922E+01 rms(prec ) = 0.10524E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6556 1.4529 0.3542 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1473.41158411 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401126.00597608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.90331827 PAW double counting = 58381.75901803 -56734.98509308 entropy T*S EENTRO = -0.02347884 eigenvalues EBANDS = -2548.83335072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -503.93342658 eV energy without entropy = -503.90994773 energy(sigma->0) = -503.92560030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) : 0.1026327E+03 (-0.6816470E+01) number of electron 674.0000008 magnetization 60.4937892 augmentation part 201.7059551 magnetization 47.6567783 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.486828 electrons x Angstroem Tr[quadrupol] -14396.113340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006934 eV added-field ion interaction 21.706106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50659E+01 rms(broyden)= 0.50658E+01 rms(prec ) = 0.63553E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7128 1.7443 0.5607 0.4202 0.1258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.35139784 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400491.80099118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.21673612 PAW double counting = 60988.44411344 -59369.65474994 entropy T*S EENTRO = 0.01717664 eigenvalues EBANDS = -2958.71497974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.30074508 eV energy without entropy = -401.31792172 energy(sigma->0) = -401.30647063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) : 0.5718493E+01 (-0.4084455E+01) number of electron 674.0000008 magnetization 58.9018431 augmentation part 200.4123197 magnetization 44.0581237 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.568239 electrons x Angstroem Tr[quadrupol] -14411.678507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.071949 eV added-field ion interaction -69.922739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45816E+01 rms(broyden)= 0.45810E+01 rms(prec ) = 0.64618E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6906 1.8986 0.6875 0.3683 0.3683 0.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.65753721 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400945.55580213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.72240095 PAW double counting = 61388.89246505 -59762.75793869 entropy T*S EENTRO = -0.02852863 eigenvalues EBANDS = -2415.35293791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.58225240 eV energy without entropy = -395.55372378 energy(sigma->0) = -395.57274286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10316 total energy-change (2. order) : 0.2797192E+01 (-0.2430584E+01) number of electron 674.0000008 magnetization 56.6725958 augmentation part 200.1069168 magnetization 40.7155200 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.275636 electrons x Angstroem Tr[quadrupol] -14424.993364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002223 eV added-field ion interaction 11.467315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47878E+01 rms(broyden)= 0.47873E+01 rms(prec ) = 0.63538E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6993 2.2627 0.7832 0.4158 0.4158 0.1354 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.11731821 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401190.92956081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52600562 PAW double counting = 61804.38104823 -60179.00528632 entropy T*S EENTRO = -0.00645395 eigenvalues EBANDS = -2250.70868271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.78505997 eV energy without entropy = -392.77860603 energy(sigma->0) = -392.78290866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9956 total energy-change (2. order) : 0.1434242E+02 (-0.7958043E+00) number of electron 674.0000008 magnetization 56.0156352 augmentation part 200.3261958 magnetization 41.4042241 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.742197 electrons x Angstroem Tr[quadrupol] -14419.019221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016115 eV added-field ion interaction 33.092166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30353E+01 rms(broyden)= 0.30351E+01 rms(prec ) = 0.37533E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6472 2.0106 0.7300 0.7300 0.3540 0.3540 0.1331 0.2184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.72827645 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401068.99774176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.71821612 PAW double counting = 62744.39989524 -61129.96103416 entropy T*S EENTRO = 0.00624466 eigenvalues EBANDS = -2367.17704942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.44264114 eV energy without entropy = -378.44888579 energy(sigma->0) = -378.44472269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10078 total energy-change (2. order) : 0.2864387E+01 (-0.2626254E+00) number of electron 674.0000008 magnetization 55.3879595 augmentation part 200.8728198 magnetization 39.4045308 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.760092 electrons x Angstroem Tr[quadrupol] -14415.163844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016902 eV added-field ion interaction 24.818755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25538E+01 rms(broyden)= 0.25538E+01 rms(prec ) = 0.33525E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5940 2.0232 0.6489 0.6489 0.3947 0.3947 0.3194 0.1340 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.45407874 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400977.95685261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.49934269 PAW double counting = 62208.21617163 -60589.13208020 entropy T*S EENTRO = -0.00061599 eigenvalues EBANDS = -2452.49885012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.57825412 eV energy without entropy = -375.57763813 energy(sigma->0) = -375.57804879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) : 0.1031091E+01 (-0.1317298E+00) number of electron 674.0000008 magnetization 54.3368590 augmentation part 200.9864197 magnetization 38.7688090 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.717861 electrons x Angstroem Tr[quadrupol] -14412.146388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015076 eV added-field ion interaction 19.156152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17015E+01 rms(broyden)= 0.17014E+01 rms(prec ) = 0.20817E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5671 2.0658 0.5826 0.5826 0.5575 0.3753 0.3753 0.1335 0.2159 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.79330147 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400919.73844711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.37274217 PAW double counting = 62199.02491823 -60579.83388703 entropy T*S EENTRO = -0.01237880 eigenvalues EBANDS = -2501.99396386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.54716319 eV energy without entropy = -374.53478439 energy(sigma->0) = -374.54303693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10353 total energy-change (2. order) :-0.1599212E+01 (-0.8938986E-01) number of electron 674.0000008 magnetization 52.3322909 augmentation part 201.0019006 magnetization 36.4468567 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.683688 electrons x Angstroem Tr[quadrupol] -14409.310483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013675 eV added-field ion interaction 20.284103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10890E+01 rms(broyden)= 0.10889E+01 rms(prec ) = 0.11184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6079 2.0728 0.6785 0.6785 0.7043 0.7043 0.3537 0.3537 0.1336 0.2126 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.92265326 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400866.89223077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.67376093 PAW double counting = 62350.82352188 -60733.12487898 entropy T*S EENTRO = -0.00846586 eigenvalues EBANDS = -2553.38128722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.14637502 eV energy without entropy = -376.13790915 energy(sigma->0) = -376.14355306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.6077904E+01 (-0.1226437E+00) number of electron 674.0000008 magnetization 50.0443325 augmentation part 200.8825397 magnetization 34.9727852 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.638985 electrons x Angstroem Tr[quadrupol] -14408.662864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011945 eV added-field ion interaction 17.051335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14884E+01 rms(broyden)= 0.14884E+01 rms(prec ) = 0.17723E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6357 1.9290 0.9371 0.9371 0.7906 0.7906 0.3480 0.3480 0.3826 0.1336 0.2099 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.69161533 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400873.82971185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.31055580 PAW double counting = 62364.33221090 -60746.29065149 entropy T*S EENTRO = -0.01834108 eigenvalues EBANDS = -2546.26050834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.22427899 eV energy without entropy = -382.20593791 energy(sigma->0) = -382.21816530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10977 total energy-change (2. order) :-0.3797230E+01 (-0.1330600E+00) number of electron 674.0000008 magnetization 47.6138021 augmentation part 200.5657479 magnetization 32.3003007 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.459420 electrons x Angstroem Tr[quadrupol] -14410.461110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006175 eV added-field ion interaction 12.259646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13053E+01 rms(broyden)= 0.13053E+01 rms(prec ) = 0.16382E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6570 1.6929 1.6929 0.7444 0.7444 0.7708 0.7708 0.3531 0.3531 0.1336 0.2409 0.2041 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.90569654 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400934.86871618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.25663631 PAW double counting = 62217.76174116 -60597.10153244 entropy T*S EENTRO = -0.01320359 eigenvalues EBANDS = -2484.80268281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.02150926 eV energy without entropy = -386.00830567 energy(sigma->0) = -386.01710806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11105 total energy-change (2. order) :-0.3938242E+01 (-0.1278802E+00) number of electron 674.0000008 magnetization 45.0064078 augmentation part 200.3092622 magnetization 29.9756893 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.317897 electrons x Angstroem Tr[quadrupol] -14412.419375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002956 eV added-field ion interaction 8.483096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10308E+01 rms(broyden)= 0.10308E+01 rms(prec ) = 0.13144E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 1.9453 1.9453 0.7147 0.7147 0.8412 0.8412 0.3571 0.3571 0.3522 0.1336 0.2235 0.2079 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.13236519 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400991.35632991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.53289693 PAW double counting = 62168.85982485 -60546.81024765 entropy T*S EENTRO = -0.01313869 eigenvalues EBANDS = -2427.14567347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.95975100 eV energy without entropy = -389.94661231 energy(sigma->0) = -389.95537144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11185 total energy-change (2. order) :-0.4074186E+01 (-0.1137207E+00) number of electron 674.0000008 magnetization 42.2604914 augmentation part 200.2379480 magnetization 28.0720237 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.248354 electrons x Angstroem Tr[quadrupol] -14413.469318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001804 eV added-field ion interaction 5.886333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88280E+00 rms(broyden)= 0.88279E+00 rms(prec ) = 0.11304E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6916 2.0732 2.0732 0.9610 0.7436 0.7436 0.7986 0.5099 0.3599 0.3599 0.3182 0.1336 0.2224 0.2037 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.53675375 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401015.53352764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.66006934 PAW double counting = 62159.92437748 -60537.77575617 entropy T*S EENTRO = -0.01359862 eigenvalues EBANDS = -2401.67280700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.03393711 eV energy without entropy = -394.02033849 energy(sigma->0) = -394.02940424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11201 total energy-change (2. order) :-0.3162259E+01 (-0.9126449E-01) number of electron 674.0000008 magnetization 38.9713455 augmentation part 200.3361909 magnetization 25.9055277 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.275001 electrons x Angstroem Tr[quadrupol] -14413.862328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002212 eV added-field ion interaction 12.261412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88244E+00 rms(broyden)= 0.88244E+00 rms(prec ) = 0.11073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6998 2.1826 2.1826 0.7953 0.7953 0.9264 0.9264 0.4777 0.4777 0.3551 0.3551 0.1336 0.2866 0.2156 0.2071 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.91142448 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401011.82584129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.46588701 PAW double counting = 62149.79857419 -60528.30333614 entropy T*S EENTRO = -0.01350113 eigenvalues EBANDS = -2412.06995460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.19619574 eV energy without entropy = -397.18269461 energy(sigma->0) = -397.19169537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.2966207E+01 (-0.1053780E+00) number of electron 674.0000008 magnetization 35.5016576 augmentation part 200.4605407 magnetization 23.6024712 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.261203 electrons x Angstroem Tr[quadrupol] -14414.221505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001996 eV added-field ion interaction 12.425512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93452E+00 rms(broyden)= 0.93451E+00 rms(prec ) = 0.11819E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7260 2.6772 2.1033 0.9765 0.9765 0.8225 0.8225 0.6043 0.6043 0.3553 0.3553 0.3436 0.1336 0.1808 0.2383 0.2028 0.2187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.07574148 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401007.87004778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.53267639 PAW double counting = 62106.43980903 -60485.34935330 entropy T*S EENTRO = -0.01128869 eigenvalues EBANDS = -2416.82049180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.16240292 eV energy without entropy = -400.15111423 energy(sigma->0) = -400.15864002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11815 total energy-change (2. order) :-0.2587173E+01 (-0.1055535E+00) number of electron 674.0000008 magnetization 31.5285263 augmentation part 200.4085877 magnetization 20.9562433 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.199392 electrons x Angstroem Tr[quadrupol] -14415.180800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001163 eV added-field ion interaction 10.080086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93959E+00 rms(broyden)= 0.93958E+00 rms(prec ) = 0.11906E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7839 3.3610 2.2325 1.2375 1.2375 0.7428 0.7428 0.6954 0.6954 0.4412 0.3569 0.3569 0.1336 0.2899 0.2242 0.1804 0.2026 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.73114847 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401022.90789390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.87254206 PAW double counting = 62040.77523437 -60419.48438887 entropy T*S EENTRO = -0.01875824 eigenvalues EBANDS = -2400.55801149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.74957585 eV energy without entropy = -402.73081762 energy(sigma->0) = -402.74332311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12077 total energy-change (2. order) :-0.2570910E+01 (-0.1154151E+00) number of electron 674.0000008 magnetization 28.9409275 augmentation part 200.2109930 magnetization 20.2227456 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.053916 electrons x Angstroem Tr[quadrupol] -14416.832071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 2.403956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89254E+00 rms(broyden)= 0.89254E+00 rms(prec ) = 0.11317E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7995 3.7099 2.3207 1.3819 1.3819 0.7369 0.7369 0.7111 0.7111 0.4961 0.3570 0.3570 0.1336 0.2985 0.2637 0.2115 0.2115 0.1811 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.05609656 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401060.80166816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.12216187 PAW double counting = 61938.84080848 -60316.75181050 entropy T*S EENTRO = -0.02976802 eigenvalues EBANDS = -2356.59685751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.32048555 eV energy without entropy = -405.29071752 energy(sigma->0) = -405.31056287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11343 total energy-change (2. order) :-0.1340423E+01 (-0.3967073E-01) number of electron 674.0000008 magnetization 28.2382478 augmentation part 200.1023961 magnetization 20.8474461 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.066077 electrons x Angstroem Tr[quadrupol] -14418.374252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction -2.946170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81953E+00 rms(broyden)= 0.81953E+00 rms(prec ) = 0.10248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7618 3.6912 2.3111 1.3718 1.3718 0.7385 0.7385 0.7084 0.7084 0.5029 0.3569 0.3569 0.1336 0.3080 0.2742 0.2174 0.2070 0.1809 0.1916 0.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70592809 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401088.71602564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.02459870 PAW double counting = 61879.67264795 -60257.27679947 entropy T*S EENTRO = -0.02621043 eigenvalues EBANDS = -2323.88559960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.66090867 eV energy without entropy = -406.63469824 energy(sigma->0) = -406.65217186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.2021338E+00 (-0.4818420E-02) number of electron 674.0000008 magnetization 27.3104702 augmentation part 200.0872788 magnetization 20.2431735 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.096977 electrons x Angstroem Tr[quadrupol] -14418.778022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction -4.323910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79482E+00 rms(broyden)= 0.79482E+00 rms(prec ) = 0.99107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7338 3.6993 2.3117 1.3715 1.3715 0.7375 0.7375 0.7089 0.7089 0.4994 0.3569 0.3569 0.3068 0.1336 0.2733 0.2178 0.2066 0.1809 0.1916 0.1526 0.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.32804023 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401094.80321291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.86454751 PAW double counting = 61865.46602560 -60243.03499309 entropy T*S EENTRO = -0.02366807 eigenvalues EBANDS = -2316.50033345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.86304245 eV energy without entropy = -406.83937437 energy(sigma->0) = -406.85515309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10847 total energy-change (2. order) :-0.4507385E+00 (-0.4714228E-02) number of electron 674.0000008 magnetization 24.9328405 augmentation part 200.0744007 magnetization 18.2800708 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.132492 electrons x Angstroem Tr[quadrupol] -14419.224705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000514 eV added-field ion interaction -5.907411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77959E+00 rms(broyden)= 0.77959E+00 rms(prec ) = 0.96780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7776 3.8908 2.2906 1.3548 1.3548 0.7846 0.7846 0.7431 0.7431 0.7087 0.7087 0.5139 0.3567 0.3567 0.3330 0.1336 0.2820 0.2190 0.2070 0.1805 0.1958 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.74430049 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401100.52307954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.47263468 PAW double counting = 61847.94294980 -60225.48467611 entropy T*S EENTRO = -0.02073347 eigenvalues EBANDS = -2309.28572858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.31378099 eV energy without entropy = -407.29304753 energy(sigma->0) = -407.30686984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12522 total energy-change (2. order) :-0.1178465E+01 (-0.1774799E-01) number of electron 674.0000008 magnetization 19.7757170 augmentation part 200.0561057 magnetization 14.1727312 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.209081 electrons x Angstroem Tr[quadrupol] -14420.224341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001279 eV added-field ion interaction -9.322235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75679E+00 rms(broyden)= 0.75679E+00 rms(prec ) = 0.92861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8416 4.4504 2.2678 1.5235 1.5235 1.2756 1.2756 0.7613 0.7613 0.7051 0.7051 0.5688 0.3565 0.3565 0.3539 0.1336 0.2854 0.2341 0.2234 0.2041 0.1919 0.1804 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.32871187 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401111.73804118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.42514504 PAW double counting = 61810.09486436 -60187.62097942 entropy T*S EENTRO = -0.01559002 eigenvalues EBANDS = -2294.80690844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.49224605 eV energy without entropy = -408.47665603 energy(sigma->0) = -408.48704938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14111 total energy-change (2. order) :-0.1907734E+01 (-0.5111327E-01) number of electron 674.0000008 magnetization 14.6487549 augmentation part 200.0376307 magnetization 11.1020134 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.347559 electrons x Angstroem Tr[quadrupol] -14422.067027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003534 eV added-field ion interaction -13.422556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69664E+00 rms(broyden)= 0.69663E+00 rms(prec ) = 0.84223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9150 5.3655 2.2532 2.1643 2.1643 1.2142 1.2142 0.7575 0.7575 0.7187 0.7187 0.5813 0.3564 0.3564 0.3876 0.3876 0.1336 0.2895 0.2564 0.2201 0.2051 0.1808 0.1917 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.22613594 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401128.17426359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.72561230 PAW double counting = 61735.80061317 -60113.29873584 entropy T*S EENTRO = -0.00863346 eigenvalues EBANDS = -2274.51125996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.39997971 eV energy without entropy = -410.39134625 energy(sigma->0) = -410.39710189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13666 total energy-change (2. order) :-0.1711730E+01 (-0.3033416E-01) number of electron 674.0000008 magnetization 8.7395212 augmentation part 200.0094720 magnetization 6.6110341 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.486212 electrons x Angstroem Tr[quadrupol] -14423.995189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006916 eV added-field ion interaction -17.326614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59727E+00 rms(broyden)= 0.59726E+00 rms(prec ) = 0.72513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0599 9.1345 2.2609 2.2609 2.0960 1.1191 1.1191 0.7560 0.7560 0.7496 0.7213 0.7213 0.6008 0.3565 0.3565 0.4420 0.3527 0.1336 0.2872 0.2447 0.2205 0.2050 0.1807 0.1916 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.31869532 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401144.75189914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.10910227 PAW double counting = 61682.04832386 -60059.53593040 entropy T*S EENTRO = 0.01293526 eigenvalues EBANDS = -2254.15348827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.11170937 eV energy without entropy = -412.12464463 energy(sigma->0) = -412.11602112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13861 total energy-change (2. order) :-0.1640604E+01 (-0.3207629E-01) number of electron 674.0000008 magnetization 7.0452529 augmentation part 199.9809376 magnetization 5.7665859 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.619692 electrons x Angstroem Tr[quadrupol] -14426.699611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011235 eV added-field ion interaction -18.385440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44456E+00 rms(broyden)= 0.44454E+00 rms(prec ) = 0.48946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1590 12.2387 2.1624 2.1624 2.0239 1.1687 1.1687 0.7580 0.7580 0.8755 0.7707 0.7707 0.5600 0.5600 0.3565 0.3565 0.3740 0.1336 0.2891 0.2782 0.2413 0.2205 0.2050 0.1807 0.1916 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.25555083 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401171.02134045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55737165 PAW double counting = 61639.70411792 -60017.20481513 entropy T*S EENTRO = 0.00815208 eigenvalues EBANDS = -2226.89190225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.75231362 eV energy without entropy = -413.76046570 energy(sigma->0) = -413.75503098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12369 total energy-change (2. order) :-0.5852302E+00 (-0.1152312E-01) number of electron 674.0000008 magnetization 5.3985274 augmentation part 200.0010315 magnetization 4.4241038 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.625902 electrons x Angstroem Tr[quadrupol] -14427.394018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011461 eV added-field ion interaction -16.702212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42583E+00 rms(broyden)= 0.42582E+00 rms(prec ) = 0.46333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 14.6826 2.1113 2.1113 1.9900 1.2733 1.2733 0.7591 0.7591 0.8668 0.8668 0.6739 0.6491 0.6491 0.3565 0.3565 0.3827 0.3323 0.1336 0.2866 0.2465 0.2204 0.2050 0.1914 0.1808 0.1708 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.93855216 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401175.18129045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02914372 PAW double counting = 61626.47249474 -60003.97393795 entropy T*S EENTRO = 0.00535021 eigenvalues EBANDS = -2224.46840805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33754387 eV energy without entropy = -414.34289408 energy(sigma->0) = -414.33932727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11881 total energy-change (2. order) :-0.2708224E+00 (-0.8607907E-02) number of electron 674.0000008 magnetization 3.4194187 augmentation part 200.0312317 magnetization 2.7359962 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.630958 electrons x Angstroem Tr[quadrupol] -14427.849492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011647 eV added-field ion interaction -14.954606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36760E+00 rms(broyden)= 0.36759E+00 rms(prec ) = 0.42764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 16.6123 2.0730 2.0730 1.9687 1.4111 1.4111 1.0033 1.0033 0.7581 0.7581 0.6599 0.6599 0.5960 0.4915 0.3565 0.3565 0.3899 0.1336 0.3017 0.2884 0.2433 0.2205 0.2050 0.1807 0.1916 0.1716 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.68597230 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401173.42477082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75656241 PAW double counting = 61615.50780003 -59993.05804696 entropy T*S EENTRO = 0.00782080 eigenvalues EBANDS = -2227.92425572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60836622 eV energy without entropy = -414.61618703 energy(sigma->0) = -414.61097316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11471 total energy-change (2. order) :-0.2457069E+00 (-0.6178045E-02) number of electron 674.0000008 magnetization 2.4278739 augmentation part 200.0466718 magnetization 2.1023652 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.680169 electrons x Angstroem Tr[quadrupol] -14428.211647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013534 eV added-field ion interaction -16.120983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33350E+00 rms(broyden)= 0.33349E+00 rms(prec ) = 0.38592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 18.2957 2.0074 2.0074 1.8754 1.6034 1.6034 1.1884 1.1884 0.7570 0.7570 0.7014 0.7014 0.6275 0.5510 0.3565 0.3565 0.4113 0.3541 0.1336 0.2885 0.2741 0.2407 0.2205 0.2050 0.1807 0.1916 0.1714 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.51770821 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401168.55267244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41361791 PAW double counting = 61616.78009096 -59994.46836999 entropy T*S EENTRO = 0.00446638 eigenvalues EBANDS = -2231.38946591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85407315 eV energy without entropy = -414.85853953 energy(sigma->0) = -414.85556194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11265 total energy-change (2. order) :-0.5385071E+00 (-0.5591051E-02) number of electron 674.0000008 magnetization 2.7538175 augmentation part 200.0374442 magnetization 2.6110166 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.701153 electrons x Angstroem Tr[quadrupol] -14428.151864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014382 eV added-field ion interaction -16.618327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26489E+00 rms(broyden)= 0.26489E+00 rms(prec ) = 0.30288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 19.6328 2.2603 2.2603 1.7312 1.7312 1.5274 1.2817 1.2817 0.7571 0.7571 0.7327 0.7327 0.6822 0.5234 0.5234 0.3565 0.3565 0.3790 0.1336 0.3157 0.2854 0.2534 0.2369 0.2205 0.2050 0.1917 0.1807 0.1714 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.01951572 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401158.59446022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.73384452 PAW double counting = 61653.23809838 -60031.24145611 entropy T*S EENTRO = 0.00614637 eigenvalues EBANDS = -2240.39482070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39258028 eV energy without entropy = -415.39872666 energy(sigma->0) = -415.39462907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11042 total energy-change (2. order) :-0.8663450E+00 (-0.4057887E-02) number of electron 674.0000008 magnetization 2.8268252 augmentation part 200.0405570 magnetization 2.5917565 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.657326 electrons x Angstroem Tr[quadrupol] -14427.410565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012641 eV added-field ion interaction -15.579570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21595E+00 rms(broyden)= 0.21595E+00 rms(prec ) = 0.24864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 20.4780 2.2448 2.2448 1.9364 1.9364 1.2841 1.2841 1.3352 0.7575 0.7575 0.7823 0.7823 0.6612 0.5676 0.5676 0.3565 0.3565 0.3857 0.3632 0.1336 0.2893 0.2893 0.2454 0.2205 0.2050 0.2255 0.1917 0.1807 0.1713 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.06001442 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401138.87660154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74352370 PAW double counting = 61695.91435030 -60074.20759279 entropy T*S EENTRO = 0.00378382 eigenvalues EBANDS = -2260.73695492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25892527 eV energy without entropy = -416.26270909 energy(sigma->0) = -416.26018654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10397 total energy-change (2. order) :-0.3242864E+00 (-0.1314125E-02) number of electron 674.0000008 magnetization 2.6652193 augmentation part 200.0608029 magnetization 2.4117036 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.611882 electrons x Angstroem Tr[quadrupol] -14426.764530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010953 eV added-field ion interaction -14.502481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20230E+00 rms(broyden)= 0.20229E+00 rms(prec ) = 0.23745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 21.0927 2.1324 2.1324 2.0441 2.0441 1.3333 1.3333 1.3217 0.7577 0.7577 0.8273 0.8273 0.6048 0.6048 0.6193 0.3565 0.3565 0.4294 0.3830 0.1336 0.3059 0.2888 0.2504 0.2345 0.2205 0.2050 0.1807 0.1915 0.1902 0.1713 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.13879169 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401120.48032149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32071877 PAW double counting = 61713.64068972 -60092.07833325 entropy T*S EENTRO = 0.00428077 eigenvalues EBANDS = -2279.96958964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58321170 eV energy without entropy = -416.58749247 energy(sigma->0) = -416.58463862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) :-0.8513685E-01 (-0.7404467E-03) number of electron 674.0000008 magnetization 2.1504831 augmentation part 200.0811924 magnetization 1.9145541 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.572733 electrons x Angstroem Tr[quadrupol] -14425.529049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009596 eV added-field ion interaction -28.953973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17249E+00 rms(broyden)= 0.17249E+00 rms(prec ) = 0.20727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 21.8740 2.2417 2.2417 1.7865 1.7865 1.5216 1.5216 1.3965 0.7575 0.7575 0.8744 0.8744 0.6561 0.6561 0.5463 0.5463 0.3565 0.3565 0.3968 0.3509 0.1336 0.3002 0.2835 0.2492 0.2357 0.2205 0.2050 0.1917 0.1807 0.1716 0.1640 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.68865563 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401102.65097262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13690783 PAW double counting = 61722.65397608 -60101.17374532 entropy T*S EENTRO = 0.00324025 eigenvalues EBANDS = -2283.16696212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66834855 eV energy without entropy = -416.67158879 energy(sigma->0) = -416.66942863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10555 total energy-change (2. order) :-0.4611655E-01 (-0.6494227E-03) number of electron 674.0000008 magnetization 1.5684432 augmentation part 200.1048507 magnetization 1.4224216 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.525258 electrons x Angstroem Tr[quadrupol] -14424.647454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008071 eV added-field ion interaction -32.822631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15083E+00 rms(broyden)= 0.15083E+00 rms(prec ) = 0.18817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 22.4375 2.3875 2.3875 1.6461 1.6461 1.6115 1.6115 1.4926 0.8977 0.8977 0.7571 0.7571 0.6897 0.6897 0.5526 0.4925 0.4925 0.3565 0.3565 0.3646 0.3646 0.1336 0.2914 0.2914 0.2461 0.2205 0.2319 0.2050 0.1917 0.1807 0.1715 0.1643 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.82152324 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401082.60328718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97672125 PAW double counting = 61726.36281979 -60104.93699222 entropy T*S EENTRO = 0.00302359 eigenvalues EBANDS = -2299.17882531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71446509 eV energy without entropy = -416.71748868 energy(sigma->0) = -416.71547296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10727 total energy-change (2. order) :-0.2228120E-01 (-0.5894990E-03) number of electron 674.0000008 magnetization 1.3881936 augmentation part 200.1260027 magnetization 1.3404792 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.494090 electrons x Angstroem Tr[quadrupol] -14424.000419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007142 eV added-field ion interaction -32.349164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12691E+00 rms(broyden)= 0.12691E+00 rms(prec ) = 0.15861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 22.5273 2.4576 2.4576 1.6490 1.6490 1.6021 1.6021 1.5636 0.9579 0.9579 0.7567 0.7567 0.7276 0.7276 0.6063 0.5801 0.5801 0.3565 0.3565 0.4515 0.3798 0.1336 0.3172 0.2870 0.2803 0.2451 0.2335 0.2205 0.2050 0.1917 0.1807 0.1714 0.1641 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.29591959 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401064.20680525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85021887 PAW double counting = 61725.95839967 -60104.55517104 entropy T*S EENTRO = 0.00262248 eigenvalues EBANDS = -2317.92248235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73674629 eV energy without entropy = -416.73936877 energy(sigma->0) = -416.73762045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11197 total energy-change (2. order) :-0.9640813E-01 (-0.6074060E-03) number of electron 674.0000008 magnetization 1.5417639 augmentation part 200.1375514 magnetization 1.4992666 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.455820 electrons x Angstroem Tr[quadrupol] -14423.203488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006078 eV added-field ion interaction -29.843510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10071E+00 rms(broyden)= 0.10071E+00 rms(prec ) = 0.12079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 22.4065 2.6417 2.6417 1.6639 1.6639 1.7261 1.5365 1.5365 1.1184 1.1184 0.7573 0.7573 0.7962 0.7962 0.6500 0.6500 0.5759 0.5323 0.3565 0.3565 0.3857 0.3594 0.1336 0.3051 0.2852 0.2751 0.2440 0.2205 0.2332 0.2050 0.1917 0.1807 0.1714 0.1641 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.80263708 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401043.89577731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66942490 PAW double counting = 61729.92363630 -60108.52509169 entropy T*S EENTRO = 0.00182842 eigenvalues EBANDS = -2340.65036386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83315442 eV energy without entropy = -416.83498284 energy(sigma->0) = -416.83376389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12220 total energy-change (2. order) :-0.1500460E+00 (-0.1162212E-02) number of electron 674.0000008 magnetization 1.5575334 augmentation part 200.1414944 magnetization 1.4330375 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.396169 electrons x Angstroem Tr[quadrupol] -14422.283981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004592 eV added-field ion interaction -16.481900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78417E-01 rms(broyden)= 0.78415E-01 rms(prec ) = 0.83909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 22.4392 2.7336 2.7336 1.9065 1.6998 1.6998 1.5154 1.5154 1.1572 1.1572 0.7574 0.7574 0.8217 0.8217 0.6559 0.6559 0.5537 0.5537 0.3565 0.3565 0.4151 0.3706 0.1336 0.3202 0.2868 0.2868 0.2429 0.2429 0.2050 0.2205 0.2298 0.1917 0.1807 0.1714 0.1641 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.16573416 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -401010.84291156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41925821 PAW double counting = 61740.25328468 -60118.84046780 entropy T*S EENTRO = 0.00198106 eigenvalues EBANDS = -2386.98063092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98320044 eV energy without entropy = -416.98518149 energy(sigma->0) = -416.98386079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11239 total energy-change (2. order) :-0.6971565E-01 (-0.5007603E-03) number of electron 674.0000008 magnetization 1.3865332 augmentation part 200.1513239 magnetization 1.2245126 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.343650 electrons x Angstroem Tr[quadrupol] -14421.226615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003455 eV added-field ion interaction -16.347588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63302E-01 rms(broyden)= 0.63300E-01 rms(prec ) = 0.65903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 22.5782 2.8057 2.8057 2.2441 1.7389 1.7389 1.5291 1.5291 1.1876 1.1876 0.7573 0.7573 0.8386 0.8386 0.6487 0.6487 0.5837 0.5837 0.5596 0.3565 0.3565 0.3805 0.3632 0.1336 0.3077 0.2862 0.2777 0.2438 0.2334 0.2205 0.2050 0.1807 0.1917 0.1917 0.1714 0.1641 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.30118273 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400988.39351573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28419158 PAW double counting = 61743.13411666 -60121.70855924 entropy T*S EENTRO = 0.00121465 eigenvalues EBANDS = -2409.51209849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05291609 eV energy without entropy = -417.05413074 energy(sigma->0) = -417.05332097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.6349244E-01 (-0.5063348E-03) number of electron 674.0000008 magnetization 1.1635890 augmentation part 200.1707471 magnetization 1.0060043 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.293615 electrons x Angstroem Tr[quadrupol] -14420.242533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002522 eV added-field ion interaction -13.967377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56105E-01 rms(broyden)= 0.56103E-01 rms(prec ) = 0.59045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 22.6536 4.0517 2.4568 2.4568 1.7585 1.7585 1.5158 1.5158 1.3941 0.7572 0.7572 0.9438 0.8386 0.8386 0.7117 0.7117 0.7142 0.6096 0.6096 0.3565 0.3565 0.3971 0.3678 0.1336 0.3181 0.2895 0.2895 0.2635 0.2439 0.2333 0.2205 0.2050 0.1917 0.1807 0.1640 0.1655 0.1716 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.68232683 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400964.43791612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14695541 PAW double counting = 61742.76235817 -60121.34732001 entropy T*S EENTRO = 0.00166753 eigenvalues EBANDS = -2435.76503209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11640853 eV energy without entropy = -417.11807606 energy(sigma->0) = -417.11696438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12240 total energy-change (2. order) :-0.7080001E-01 (-0.9433219E-03) number of electron 674.0000008 magnetization 1.1584802 augmentation part 200.1975706 magnetization 1.0046957 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.220486 electrons x Angstroem Tr[quadrupol] -14418.816960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001422 eV added-field ion interaction -9.830748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61172E-01 rms(broyden)= 0.61170E-01 rms(prec ) = 0.73761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 22.4917 5.2677 2.3894 2.3894 1.7854 1.7854 1.4538 1.4538 1.4796 0.9929 0.9929 0.7572 0.7572 0.7916 0.7916 0.7386 0.7386 0.5951 0.5951 0.4690 0.3565 0.3565 0.3743 0.3716 0.1336 0.3095 0.2836 0.2836 0.2467 0.2436 0.2205 0.2328 0.2050 0.1917 0.1807 0.1640 0.1655 0.1715 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.82005561 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400930.02793143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97682959 PAW double counting = 61746.83572330 -60125.48324564 entropy T*S EENTRO = 0.00133506 eigenvalues EBANDS = -2474.15052677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18720854 eV energy without entropy = -417.18854360 energy(sigma->0) = -417.18765356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11604 total energy-change (2. order) :-0.2312174E-01 (-0.5524188E-03) number of electron 674.0000008 magnetization 1.0470051 augmentation part 200.2101854 magnetization 0.8636164 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.159912 electrons x Angstroem Tr[quadrupol] -14417.667267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000748 eV added-field ion interaction -6.652839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78944E-01 rms(broyden)= 0.78943E-01 rms(prec ) = 0.99271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 22.3935 6.4714 2.2369 2.2369 1.8208 1.8208 1.6288 1.3677 1.3677 1.1978 1.1978 0.8842 0.8842 0.7573 0.7573 0.7082 0.7082 0.5934 0.5934 0.5637 0.3565 0.3565 0.4138 0.3750 0.3505 0.1336 0.3066 0.2848 0.2815 0.2205 0.2442 0.2403 0.2327 0.2050 0.1917 0.1807 0.1714 0.1640 0.1655 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.99863861 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400904.86650219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90230094 PAW double counting = 61757.27968074 -60136.01207320 entropy T*S EENTRO = 0.00097977 eigenvalues EBANDS = -2502.35390670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21033028 eV energy without entropy = -417.21131005 energy(sigma->0) = -417.21065687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11172 total energy-change (2. order) :-0.9342777E-01 (-0.3514411E-03) number of electron 674.0000008 magnetization 0.5337637 augmentation part 200.2140411 magnetization 0.3534521 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.112868 electrons x Angstroem Tr[quadrupol] -14416.523074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction -8.736753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83550E-01 rms(broyden)= 0.83549E-01 rms(prec ) = 0.10433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4235 22.8777 7.9146 2.1675 2.1675 1.8068 1.8068 1.8791 1.4522 1.4522 1.3092 1.3092 0.9316 0.9316 0.7573 0.7573 0.7161 0.7161 0.6474 0.6474 0.5623 0.5623 0.3565 0.3565 0.3885 0.3679 0.3370 0.1336 0.3040 0.2851 0.2781 0.2441 0.2205 0.2383 0.2327 0.2050 0.1917 0.1807 0.1714 0.1640 0.1655 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.91510015 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400886.33990142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78391782 PAW double counting = 61770.58685505 -60149.42855131 entropy T*S EENTRO = 0.00060991 eigenvalues EBANDS = -2518.66233999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30375804 eV energy without entropy = -417.30436795 energy(sigma->0) = -417.30396135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11245 total energy-change (2. order) :-0.1062482E+00 (-0.3318330E-03) number of electron 674.0000008 magnetization 0.0093849 augmentation part 200.2207266 magnetization -0.0741622 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.090132 electrons x Angstroem Tr[quadrupol] -14416.287478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction -4.556533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62097E-01 rms(broyden)= 0.62096E-01 rms(prec ) = 0.74153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 23.4546 8.3208 2.3480 2.3480 1.7564 1.7564 1.8877 1.5026 1.5026 1.2990 1.2990 0.9770 0.9770 0.7572 0.7572 0.7475 0.7475 0.6814 0.6814 0.5724 0.5724 0.3565 0.3565 0.4171 0.3724 0.3724 0.1336 0.3085 0.2939 0.2849 0.2744 0.2050 0.2205 0.2441 0.2371 0.2322 0.1917 0.1807 0.1714 0.1640 0.1655 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.09545522 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400876.82696511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66253161 PAW double counting = 61772.44298201 -60151.34604038 entropy T*S EENTRO = 0.00033779 eigenvalues EBANDS = -2532.27885911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41000624 eV energy without entropy = -417.41034403 energy(sigma->0) = -417.41011883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11330 total energy-change (2. order) :-0.4490244E-01 (-0.3052732E-03) number of electron 674.0000008 magnetization -0.1478069 augmentation part 200.2242449 magnetization -0.1214805 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.102936 electrons x Angstroem Tr[quadrupol] -14416.401871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000310 eV added-field ion interaction -3.975356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43061E-01 rms(broyden)= 0.43060E-01 rms(prec ) = 0.47988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 23.5821 8.4510 2.3225 2.3225 2.1247 1.7484 1.7484 1.5062 1.5062 1.3816 1.3816 1.0909 1.0909 0.7572 0.7572 0.7786 0.7786 0.6562 0.6562 0.5897 0.5688 0.5688 0.3565 0.3565 0.3929 0.3763 0.3510 0.1336 0.3048 0.2871 0.2871 0.2666 0.2050 0.2205 0.2443 0.2368 0.2323 0.1917 0.1807 0.1714 0.1640 0.1655 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67655987 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400877.66403525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61907106 PAW double counting = 61766.96110972 -60145.86861261 entropy T*S EENTRO = 0.00065857 eigenvalues EBANDS = -2532.02021178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45490867 eV energy without entropy = -417.45556724 energy(sigma->0) = -417.45512820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) :-0.3502790E-01 (-0.2479301E-03) number of electron 674.0000008 magnetization -0.1241230 augmentation part 200.2191744 magnetization -0.0648237 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.117560 electrons x Angstroem Tr[quadrupol] -14416.521952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000404 eV added-field ion interaction -4.189345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33132E-01 rms(broyden)= 0.33131E-01 rms(prec ) = 0.35114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 23.4858 8.7654 2.5259 2.1295 2.1295 1.7502 1.7502 1.6659 1.6659 1.4415 1.4415 1.1348 1.1348 0.7573 0.7573 0.8011 0.8011 0.6636 0.6636 0.5997 0.5997 0.5876 0.3565 0.3565 0.4402 0.3837 0.3566 0.3466 0.1336 0.3011 0.2882 0.2807 0.2591 0.2050 0.2205 0.2442 0.2366 0.2322 0.1917 0.1807 0.1714 0.1640 0.1655 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.46247607 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400881.27444098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60431919 PAW double counting = 61765.01872327 -60143.91151273 entropy T*S EENTRO = 0.00072403 eigenvalues EBANDS = -2528.23077718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48993658 eV energy without entropy = -417.49066061 energy(sigma->0) = -417.49017792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11199 total energy-change (2. order) :-0.3299707E-01 (-0.1687347E-03) number of electron 674.0000008 magnetization -0.1752113 augmentation part 200.2115290 magnetization -0.1233816 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.129758 electrons x Angstroem Tr[quadrupol] -14416.590011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction -4.236892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26072E-01 rms(broyden)= 0.26072E-01 rms(prec ) = 0.27950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 23.5840 6.6258 2.9366 1.8535 1.8535 2.1390 1.5753 1.5753 1.3310 1.3310 0.7454 0.7454 0.8153 0.7338 0.7338 0.7269 0.6027 0.5954 0.5954 0.3907 0.3907 0.1267 0.3892 0.3805 0.3645 0.1641 0.1656 0.1699 0.1714 0.1824 0.1921 0.3104 0.2948 0.2864 0.2791 0.2181 0.2515 0.2318 0.2363 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.41484129 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400884.07444512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58964016 PAW double counting = 61765.23768720 -60144.11234308 entropy T*S EENTRO = 0.00085666 eigenvalues EBANDS = -2525.41972250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52293365 eV energy without entropy = -417.52379030 energy(sigma->0) = -417.52321920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11956 total energy-change (2. order) : 0.2669068E-01 (-0.2204699E-03) number of electron 674.0000008 magnetization -0.0444136 augmentation part 200.2006788 magnetization 0.0238445 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.176890 electrons x Angstroem Tr[quadrupol] -14417.206037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000915 eV added-field ion interaction -5.775865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19714E-01 rms(broyden)= 0.19712E-01 rms(prec ) = 0.23517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 23.3616 7.8234 2.9423 1.8389 1.8389 1.9743 1.5753 1.5753 1.4616 1.4616 0.9868 0.8059 0.8059 0.7453 0.7453 0.7366 0.6683 0.6005 0.6005 0.5180 0.3784 0.3784 0.1265 0.3920 0.3748 0.3533 0.1641 0.1656 0.1714 0.1700 0.1824 0.1919 0.3077 0.2943 0.2860 0.2754 0.2181 0.2312 0.2358 0.2465 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.87544527 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400899.79281015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66771433 PAW double counting = 61755.62472078 -60134.42850372 entropy T*S EENTRO = 0.00126732 eigenvalues EBANDS = -2508.28462855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49624297 eV energy without entropy = -417.49751029 energy(sigma->0) = -417.49666541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11163 total energy-change (2. order) :-0.3865371E-01 (-0.1085318E-03) number of electron 674.0000008 magnetization 0.0497959 augmentation part 200.1954432 magnetization 0.0815448 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.182247 electrons x Angstroem Tr[quadrupol] -14417.104419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000972 eV added-field ion interaction -5.950777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10475E-01 rms(broyden)= 0.10474E-01 rms(prec ) = 0.11839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4505 23.1890 9.3893 2.9080 1.8393 1.8393 1.8160 1.8160 1.8481 1.4086 1.4086 1.2272 0.8551 0.8551 0.7350 0.7350 0.8112 0.7411 0.5873 0.5873 0.5838 0.3850 0.3850 0.1273 0.3978 0.3748 0.3602 0.3326 0.1641 0.1656 0.1714 0.1700 0.1824 0.1919 0.3064 0.2888 0.2864 0.2743 0.2181 0.2313 0.2360 0.2466 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.70047722 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400899.26893992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63641765 PAW double counting = 61755.05476847 -60133.83278146 entropy T*S EENTRO = 0.00122416 eigenvalues EBANDS = -2508.66661454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53489669 eV energy without entropy = -417.53612084 energy(sigma->0) = -417.53530474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11313 total energy-change (2. order) :-0.5338153E-01 (-0.9258457E-04) number of electron 674.0000008 magnetization 0.0245523 augmentation part 200.1913869 magnetization 0.0276560 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.187856 electrons x Angstroem Tr[quadrupol] -14417.001938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001032 eV added-field ion interaction -6.133937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54377E-02 rms(broyden)= 0.54367E-02 rms(prec ) = 0.59543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 23.2440 10.2747 2.8466 1.8459 1.8459 1.9201 1.9201 2.0896 1.4151 1.4151 1.1319 1.1319 0.8582 0.8582 0.7276 0.7276 0.7143 0.6048 0.6048 0.6074 0.5463 0.3777 0.3777 0.1309 0.3892 0.3724 0.3682 0.1641 0.1656 0.1700 0.1713 0.1824 0.1919 0.3218 0.3061 0.2181 0.2312 0.2361 0.2460 0.2439 0.2734 0.2888 0.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.51725557 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400898.48888281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58628838 PAW double counting = 61754.28039133 -60133.03869944 entropy T*S EENTRO = 0.00115563 eigenvalues EBANDS = -2509.28633863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58827822 eV energy without entropy = -417.58943385 energy(sigma->0) = -417.58866343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9953 total energy-change (2. order) :-0.2755067E-01 (-0.1957075E-04) number of electron 674.0000008 magnetization -0.0044715 augmentation part 200.1920061 magnetization -0.0005977 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.193330 electrons x Angstroem Tr[quadrupol] -14416.982824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001093 eV added-field ion interaction -6.312659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54195E-02 rms(broyden)= 0.54190E-02 rms(prec ) = 0.68119E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 23.2869 10.9485 2.8060 2.3296 1.8451 1.8451 1.9589 1.9589 1.4349 1.4349 1.3029 1.3029 0.8358 0.8358 0.7312 0.7312 0.7192 0.7031 0.5930 0.5930 0.5803 0.4161 0.3683 0.3683 0.1306 0.3916 0.3738 0.3531 0.1641 0.1656 0.1700 0.1713 0.1825 0.1919 0.3125 0.3039 0.2861 0.2861 0.2725 0.2181 0.2312 0.2361 0.2460 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.33847295 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400898.31404856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55632607 PAW double counting = 61753.00584537 -60131.75914362 entropy T*S EENTRO = 0.00116306 eigenvalues EBANDS = -2509.28499589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61582888 eV energy without entropy = -417.61699194 energy(sigma->0) = -417.61621657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9033 total energy-change (2. order) :-0.1323683E-01 (-0.8894624E-05) number of electron 674.0000008 magnetization -0.0515344 augmentation part 200.1928989 magnetization -0.0445221 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.199182 electrons x Angstroem Tr[quadrupol] -14416.691819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001161 eV added-field ion interaction -12.446573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53261E-02 rms(broyden)= 0.53259E-02 rms(prec ) = 0.70999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 19.4121 8.3832 2.0091 2.0091 2.2678 2.2678 1.9345 1.3266 1.3266 1.0874 1.0874 0.7259 0.7259 0.7652 0.7302 0.7302 0.5531 0.5531 0.5170 0.3878 0.3878 0.2902 0.2902 0.3683 0.1641 0.1653 0.1694 0.1711 0.1902 0.2038 0.3308 0.3047 0.2856 0.2759 0.2759 0.2779 0.2337 0.2337 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.20449144 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400898.75899890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54200945 PAW double counting = 61752.06875647 -60130.82082456 entropy T*S EENTRO = 0.00117857 eigenvalues EBANDS = -2502.70622993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62906571 eV energy without entropy = -417.63024428 energy(sigma->0) = -417.62945857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8031 total energy-change (2. order) :-0.1589211E-02 (-0.3655223E-05) number of electron 674.0000008 magnetization -0.0346282 augmentation part 200.1938390 magnetization -0.0185507 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.204644 electrons x Angstroem Tr[quadrupol] -14416.598349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001225 eV added-field ion interaction -15.840777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42203E-02 rms(broyden)= 0.42200E-02 rms(prec ) = 0.46007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 19.3832 8.6534 2.3375 2.3375 1.9964 1.9964 1.9231 1.4397 1.4397 1.0893 1.0893 0.8709 0.7331 0.7331 0.7476 0.7476 0.6154 0.5625 0.5086 0.4155 0.3949 0.3949 0.3620 0.3111 0.3111 0.1641 0.1656 0.1695 0.1707 0.1874 0.2037 0.3111 0.3074 0.2835 0.2760 0.2760 0.2296 0.2296 0.2408 0.2408 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.81022351 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400899.94655357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54091868 PAW double counting = 61751.16579152 -60129.91559368 entropy T*S EENTRO = 0.00121304 eigenvalues EBANDS = -2498.12720616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63065493 eV energy without entropy = -417.63186796 energy(sigma->0) = -417.63105927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7247 total energy-change (2. order) :-0.1882910E-02 (-0.2276874E-05) number of electron 674.0000008 magnetization -0.0226130 augmentation part 200.1931791 magnetization -0.0109637 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.209671 electrons x Angstroem Tr[quadrupol] -14416.542237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001286 eV added-field ion interaction -18.106692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27616E-02 rms(broyden)= 0.27613E-02 rms(prec ) = 0.29165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 19.4049 9.2856 2.6026 2.3902 2.0166 2.0166 1.9110 1.5358 1.5358 1.0900 1.0900 1.0414 0.7123 0.7123 0.7974 0.7393 0.7393 0.6057 0.5437 0.5097 0.4026 0.4026 0.3780 0.3613 0.1790 0.1702 0.1702 0.1642 0.1657 0.3127 0.3127 0.3157 0.2027 0.3009 0.2148 0.2820 0.2731 0.2294 0.2401 0.2401 0.2489 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.54424700 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400901.20400856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54269493 PAW double counting = 61751.32256224 -60130.07273652 entropy T*S EENTRO = 0.00123147 eigenvalues EBANDS = -2494.60708014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63253784 eV energy without entropy = -417.63376931 energy(sigma->0) = -417.63294833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7480 total energy-change (2. order) :-0.1689873E-02 (-0.2743819E-05) number of electron 674.0000008 magnetization -0.0128098 augmentation part 200.1926357 magnetization -0.0047291 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.214850 electrons x Angstroem Tr[quadrupol] -14416.676032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001350 eV added-field ion interaction -16.630798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18903E-02 rms(broyden)= 0.18899E-02 rms(prec ) = 0.20148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 19.5600 9.9277 2.8905 2.0828 2.0828 2.3290 1.9473 1.8076 1.2516 1.2516 1.0948 1.0948 0.8871 0.7699 0.7699 0.6913 0.6913 0.5768 0.5768 0.5148 0.5148 0.4202 0.3965 0.3801 0.3458 0.3458 0.3236 0.1619 0.1619 0.1725 0.1651 0.1684 0.1973 0.2041 0.3058 0.2916 0.2793 0.2731 0.2497 0.2385 0.2424 0.2456 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.02007698 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400902.53894447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54459471 PAW double counting = 61751.32796086 -60130.07723208 entropy T*S EENTRO = 0.00123986 eigenvalues EBANDS = -2494.75247530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63422771 eV energy without entropy = -417.63546757 energy(sigma->0) = -417.63464100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6844 total energy-change (2. order) :-0.8496246E-03 (-0.1433156E-05) number of electron 674.0000008 magnetization 0.0014251 augmentation part 200.1922371 magnetization 0.0067887 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.217957 electrons x Angstroem Tr[quadrupol] -14416.731344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001390 eV added-field ion interaction -16.221039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11890E-02 rms(broyden)= 0.11885E-02 rms(prec ) = 0.12807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 19.7757 10.6621 3.1925 2.0787 2.0787 2.2572 2.1740 1.8715 1.3073 1.3073 1.0881 1.0881 0.9469 0.7131 0.7131 0.7939 0.7939 0.6355 0.6355 0.5449 0.5199 0.4226 0.3943 0.3863 0.3608 0.1581 0.1628 0.1725 0.1686 0.1653 0.3407 0.1972 0.2038 0.3257 0.3156 0.3052 0.2918 0.2788 0.2731 0.2315 0.2385 0.2421 0.2496 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.42979684 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400903.32233660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54566819 PAW double counting = 61751.26545594 -60130.01294150 entropy T*S EENTRO = 0.00123746 eigenvalues EBANDS = -2494.38250941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63507733 eV energy without entropy = -417.63631479 energy(sigma->0) = -417.63548982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6697 total energy-change (2. order) :-0.5511981E-03 (-0.1012328E-05) number of electron 674.0000008 magnetization 0.0025314 augmentation part 200.1918329 magnetization 0.0042809 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.220229 electrons x Angstroem Tr[quadrupol] -14416.819332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001419 eV added-field ion interaction -15.075945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66562E-03 rms(broyden)= 0.66484E-03 rms(prec ) = 0.75538E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 11.8238 8.3512 3.1385 2.4296 1.9530 1.9530 1.3189 1.3189 1.4025 1.4025 1.0140 1.0140 0.8612 0.7326 0.7326 0.6592 0.6050 0.5352 0.5352 0.5261 0.3929 0.3746 0.3579 0.3474 0.1888 0.1644 0.1644 0.1754 0.1649 0.1696 0.3227 0.3089 0.2968 0.2886 0.2728 0.2316 0.2536 0.2382 0.2459 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.57486104 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400904.02975485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54693056 PAW double counting = 61751.26362944 -60130.00928059 entropy T*S EENTRO = 0.00123571 eigenvalues EBANDS = -2494.82380157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63562853 eV energy without entropy = -417.63686424 energy(sigma->0) = -417.63604043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5633 total energy-change (2. order) :-0.3004280E-03 (-0.3737705E-06) number of electron 674.0000008 magnetization -0.0011105 augmentation part 200.1918044 magnetization -0.0001508 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.220993 electrons x Angstroem Tr[quadrupol] -14416.860363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001429 eV added-field ion interaction -14.468904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56689E-03 rms(broyden)= 0.56607E-03 rms(prec ) = 0.67239E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 12.1109 8.2669 3.3226 2.4519 1.9043 1.9043 1.7972 1.3044 1.3044 1.1627 1.1627 1.0319 0.8389 0.8389 0.7078 0.7078 0.6032 0.5692 0.5692 0.5253 0.3971 0.3891 0.1876 0.1781 0.1658 0.1658 0.1648 0.1696 0.3676 0.3499 0.3287 0.3224 0.3069 0.2922 0.2762 0.2762 0.2315 0.2382 0.2533 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.18189276 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400904.25522115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54700783 PAW double counting = 61751.21473309 -60129.95949764 entropy T*S EENTRO = 0.00123550 eigenvalues EBANDS = -2495.20663109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63592896 eV energy without entropy = -417.63716446 energy(sigma->0) = -417.63634079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4632 total energy-change (2. order) :-0.2992240E-03 (-0.2789430E-06) number of electron 674.0000008 magnetization -0.0015101 augmentation part 200.1919198 magnetization -0.0001204 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.221965 electrons x Angstroem Tr[quadrupol] -14416.871129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001441 eV added-field ion interaction -14.532508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40892E-03 rms(broyden)= 0.40781E-03 rms(prec ) = 0.46691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 12.2611 8.2865 3.3861 2.5043 1.9617 1.9617 1.8349 1.3210 1.3210 1.3817 1.3817 0.9763 0.8694 0.8694 0.7122 0.7122 0.6362 0.6013 0.5346 0.5346 0.4574 0.3919 0.3694 0.3550 0.3370 0.3370 0.1844 0.1844 0.1644 0.1693 0.1693 0.1666 0.3180 0.3089 0.2952 0.2823 0.2741 0.2315 0.2380 0.2534 0.2455 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.11827558 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400904.52692994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54697090 PAW double counting = 61751.15561644 -60129.90044866 entropy T*S EENTRO = 0.00124075 eigenvalues EBANDS = -2494.87150500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63622818 eV energy without entropy = -417.63746894 energy(sigma->0) = -417.63664177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4025 total energy-change (2. order) :-0.2035602E-03 (-0.1532099E-06) number of electron 674.0000008 magnetization -0.0030450 augmentation part 200.1919889 magnetization -0.0019347 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.222562 electrons x Angstroem Tr[quadrupol] -14416.843817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001449 eV added-field ion interaction -15.235646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34235E-03 rms(broyden)= 0.34103E-03 rms(prec ) = 0.41001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2004 12.4548 8.3716 3.4835 2.6330 2.1077 1.8628 1.7509 1.7509 1.3122 1.3122 1.4047 0.9365 0.9365 0.8921 0.7225 0.7225 0.7491 0.6122 0.5724 0.5724 0.5272 0.4245 0.3909 0.1882 0.1882 0.1705 0.1685 0.1643 0.1661 0.3689 0.3547 0.3309 0.3309 0.3147 0.3064 0.2943 0.2788 0.2768 0.2312 0.2381 0.2533 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.41513057 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400904.68610757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54697618 PAW double counting = 61751.16535835 -60129.91041802 entropy T*S EENTRO = 0.00123759 eigenvalues EBANDS = -2494.00916059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63643174 eV energy without entropy = -417.63766934 energy(sigma->0) = -417.63684427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4108 total energy-change (2. order) :-0.1489235E-03 (-0.1198862E-06) number of electron 674.0000008 magnetization -0.0042566 augmentation part 200.1920481 magnetization -0.0030328 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.223155 electrons x Angstroem Tr[quadrupol] -14416.818156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001457 eV added-field ion interaction -15.942060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30911E-03 rms(broyden)= 0.30766E-03 rms(prec ) = 0.33264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2056 12.5091 8.2165 3.7814 2.6565 2.4120 1.8567 1.8567 1.8326 1.3412 1.3412 1.2498 1.2498 0.9615 0.8952 0.8097 0.6880 0.6880 0.6234 0.6189 0.5580 0.5580 0.4666 0.3969 0.1865 0.1865 0.1644 0.1703 0.1684 0.1664 0.3786 0.3689 0.3520 0.3262 0.3262 0.3091 0.3091 0.2944 0.2815 0.2756 0.2313 0.2381 0.2529 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.70870906 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400904.88523431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54710404 PAW double counting = 61751.15125706 -60129.89640998 entropy T*S EENTRO = 0.00123956 eigenvalues EBANDS = -2493.10379783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63658067 eV energy without entropy = -417.63782023 energy(sigma->0) = -417.63699385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3557 total energy-change (2. order) :-0.9122273E-04 (-0.7672292E-07) number of electron 674.0000008 magnetization 0.0002324 augmentation part 200.1920580 magnetization 0.0016276 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.223783 electrons x Angstroem Tr[quadrupol] -14416.792335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001465 eV added-field ion interaction -16.654635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27604E-03 rms(broyden)= 0.27442E-03 rms(prec ) = 0.29400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 11.9010 6.0118 4.1281 2.7081 2.3225 1.9018 1.6434 1.3997 1.3997 1.2315 0.7959 0.7959 0.9224 0.9224 0.8595 0.7241 0.7241 0.6100 0.5550 0.5091 0.1260 0.4054 0.3928 0.1755 0.1695 0.1640 0.1657 0.3689 0.3506 0.3353 0.3220 0.3125 0.3055 0.2289 0.2770 0.2770 0.2670 0.2375 0.2509 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.99612496 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400905.09452990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54733816 PAW double counting = 61751.12538316 -60129.87052354 entropy T*S EENTRO = 0.00124173 eigenvalues EBANDS = -2492.18225820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63667189 eV energy without entropy = -417.63791362 energy(sigma->0) = -417.63708580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3565 total energy-change (2. order) :-0.3832367E-04 (-0.8529292E-07) number of electron 674.0000008 magnetization -0.0008862 augmentation part 200.1919277 magnetization -0.0005985 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.224343 electrons x Angstroem Tr[quadrupol] -14416.764756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001472 eV added-field ion interaction -17.365676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16294E-03 rms(broyden)= 0.16017E-03 rms(prec ) = 0.19669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 11.9201 5.5127 5.1978 2.8375 2.3028 1.8761 1.8761 1.3922 1.3922 1.2493 0.8113 0.8113 0.9231 0.9231 0.8928 0.8928 0.6398 0.6398 0.5768 0.5265 0.5073 0.1197 0.3950 0.3950 0.1753 0.1695 0.1640 0.1658 0.3688 0.3502 0.2283 0.3250 0.3153 0.3101 0.3050 0.2375 0.2503 0.2440 0.2673 0.2762 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.28507732 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400905.29712932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54784933 PAW double counting = 61751.17416742 -60129.91918672 entropy T*S EENTRO = 0.00123891 eigenvalues EBANDS = -2491.26927889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63671021 eV energy without entropy = -417.63794912 energy(sigma->0) = -417.63712318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3166 total energy-change (2. order) :-0.4383653E-04 (-0.3995887E-07) number of electron 674.0000008 magnetization -0.0006146 augmentation part 200.1919475 magnetization -0.0001601 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.223544 electrons x Angstroem Tr[quadrupol] -14417.207147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001462 eV added-field ion interaction -8.633172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73196E-03 rms(broyden)= 0.73131E-03 rms(prec ) = 0.10727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2045 11.9475 6.0365 5.0944 2.8533 2.3022 1.8581 1.8581 1.5417 1.5417 1.3270 0.9921 0.9921 0.9254 0.9254 0.8442 0.7160 0.7160 0.0387 0.6224 0.6224 0.5767 0.5297 0.5254 0.1753 0.1692 0.1641 0.1657 0.4071 0.3844 0.3678 0.3488 0.3241 0.3141 0.3098 0.3043 0.2283 0.2771 0.2744 0.2613 0.2368 0.2472 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.01759169 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400905.34603715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54783836 PAW double counting = 61751.15331334 -60129.89834889 entropy T*S EENTRO = 0.00124339 eigenvalues EBANDS = -2499.95290653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63675405 eV energy without entropy = -417.63799744 energy(sigma->0) = -417.63716851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2428 total energy-change (2. order) :-0.2476518E-05 (-0.6697318E-08) number of electron 674.0000008 magnetization -0.0006146 augmentation part 200.1919475 magnetization -0.0001601 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.223254 electrons x Angstroem Tr[quadrupol] -14417.443675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001458 eV added-field ion interaction -3.959234 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.69153326 Ewald energy TEWEN = 350964.88991843 -Hartree energ DENC = -400905.33280344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54779815 PAW double counting = 61751.14465733 -60129.88966240 entropy T*S EENTRO = 0.00124361 eigenvalues EBANDS = -2504.64007477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63675653 eV energy without entropy = -417.63800014 energy(sigma->0) = -417.63717106 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.7879 2 -73.7858 3 -73.7925 4 -73.7789 5 -73.7868 6 -73.7645 7 -73.7839 8 -73.7823 9 -73.7735 10 -73.7815 11 -73.7838 12 -73.7862 13 -73.7709 14 -73.7807 15 -73.7820 16 -73.7663 17 -74.3077 18 -74.3002 19 -74.3108 20 -74.3000 21 -74.3028 22 -74.3030 23 -74.2980 24 -74.2831 25 -74.3062 26 -74.3114 27 -74.2984 28 -74.2903 29 -74.3164 30 -74.3115 31 -74.2805 32 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0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.66136 E6 (eV) : -19.9066 E8 (eV) : -17.7547 % 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 386639.02565385820.71917************ -271.91166 129.04653 179.97307 Hartree396858.75499396206.25308************ -143.95411 106.43173 186.20762 E(xc) -2990.39965 -2991.10459 -3010.38369 -0.50362 0.09911 -0.11009 Local ************************801462.05022 393.63939 -229.82591 -366.48626 n-local 307.60993 307.79736 242.57610 -0.31980 -0.60827 -0.83250 augment 3335.71506 3336.70698 3451.67786 0.88881 -0.83099 -0.07328 Kinetic 9847.38040 9853.47559 10182.37988 21.41642 -4.49583 1.31301 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.62898 -39.56151 -26.61255 0.00938 -0.01000 -0.03664 ------------------------------------------------------------------------------------- Total -65.72038 -66.93865 0.36670 -0.73520 -0.19364 -0.04506 in kB -34.04690 -34.67804 0.18997 -0.38087 -0.10031 -0.02335 external pressure = -22.84 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.755E+00 0.438E+00 0.287E+04 0.753E+00 -.425E+00 -.286E+04 -.107E-02 -.139E-01 -.994E+00 0.604E-03 0.753E-03 0.154E-01 -.148E+00 -.744E+00 0.287E+04 0.140E+00 0.749E+00 -.287E+04 0.551E-02 -.506E-02 -.100E+01 0.458E-03 0.601E-03 0.154E-01 -.301E+00 -.200E+00 0.287E+04 0.300E+00 0.213E+00 -.286E+04 0.300E-02 -.901E-02 -.101E+01 0.250E-03 0.584E-03 0.152E-01 -.111E+00 -.762E+00 0.287E+04 0.106E+00 0.780E+00 -.287E+04 0.418E-02 -.184E-01 -.105E+01 0.451E-03 0.524E-03 0.150E-01 -.399E+00 -.677E-01 0.286E+04 0.394E+00 0.315E-01 -.286E+04 0.818E-02 0.370E-01 -.102E+01 0.101E-02 -.117E-03 0.154E-01 -.172E+01 -.755E+00 0.286E+04 0.165E+01 0.728E+00 -.286E+04 0.716E-01 0.325E-01 -.104E+01 0.618E-03 -.156E-04 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0.618E+01 -.215E+01 -.204E-03 0.934E-04 -.943E-02 ----------------------------------------------------------------------------------------------- -.289E+02 0.138E+02 -.293E+01 0.284E-12 0.398E-12 -.841E-11 0.289E+02 -.138E+02 0.763E+00 -.186E-02 -.451E-03 0.218E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05196 6.38769 29.05059 -0.002308 -0.000342 0.008650 9.66713 8.78575 29.04882 -0.001330 0.000868 0.001909 8.28222 6.38764 29.05172 0.001777 0.003913 0.011921 6.89547 8.78764 29.04640 -0.000567 -0.000047 0.002654 12.43889 3.98515 0.00100 0.003820 0.000687 0.020531 11.05251 1.58602 29.04824 0.001933 0.004801 0.017961 9.66746 3.98558 29.04744 0.001399 0.000719 0.008307 2.73731 1.58691 0.00045 0.005095 0.006115 0.023132 15.21033 8.78850 29.04921 -0.001199 0.000467 0.001291 13.82378 6.38759 29.05209 -0.004277 -0.003836 0.012245 12.43873 8.78706 29.04808 0.000129 -0.000246 0.005155 5.51004 6.38752 0.00051 0.001091 0.001516 0.008923 8.28257 1.58490 29.04862 0.000957 0.001544 0.013378 6.89608 3.98595 0.00024 -0.002948 0.000379 0.003527 5.50969 1.58494 0.00029 -0.007619 -0.000604 0.017520 4.12309 3.98599 29.05060 -0.004787 -0.001451 0.023011 12.43858 7.18332 2.29488 -0.001285 0.000224 -0.038187 11.05492 4.78500 2.29342 -0.004236 -0.001032 -0.030968 9.66754 7.18495 2.29993 0.004201 -0.001644 -0.037910 13.82909 4.78204 2.30502 -0.006711 -0.001560 -0.032072 11.05156 9.58568 2.29444 0.004170 -0.002362 -0.036388 4.12404 2.38965 2.30608 0.008102 -0.006536 -0.010489 8.28357 9.58749 2.29146 0.003335 -0.003128 -0.035037 12.44998 2.39023 2.30533 -0.001857 -0.007434 -0.030863 8.28112 4.78571 2.29410 0.009539 -0.010407 -0.047879 6.89664 7.18511 2.29569 0.005108 0.001311 -0.048571 5.50703 4.78323 2.30034 0.011101 -0.000217 -0.062008 15.21052 7.18026 2.29408 -0.005294 0.014236 -0.057401 9.66939 2.38454 2.29517 0.002186 0.004892 -0.030198 13.82507 9.58707 2.29458 -0.003932 0.002583 -0.039156 6.88954 2.38744 2.29621 0.010639 -0.012655 -0.045521 16.59844 9.58757 2.29240 0.006424 0.014677 -0.049057 5.50318 3.18261 4.56236 -0.014835 0.006308 -0.003067 4.12633 5.58139 4.55804 0.004650 -0.007046 0.002505 2.75656 3.18810 4.58811 -0.003396 0.006533 0.022110 12.43714 5.57913 4.55135 -0.005798 0.001610 -0.009482 6.89972 0.78195 4.54918 -0.007502 0.001592 -0.009355 11.05625 7.98149 4.54959 0.003023 0.000474 -0.013154 4.12410 0.77631 4.55176 -0.004403 -0.004168 0.001174 13.82842 7.98463 4.54372 0.000278 0.011421 -0.026417 9.66749 5.57678 4.55426 0.004182 -0.004288 -0.012586 8.28545 3.17476 4.54167 0.011491 -0.012212 -0.042057 6.90125 5.58361 4.54702 0.015623 0.026969 -0.061635 11.05757 3.17768 4.54767 0.016132 -0.005059 -0.009756 8.28026 7.98157 4.55032 0.000408 0.009237 -0.017723 1.35268 0.78247 4.54723 0.015743 0.014005 -0.002929 5.50815 7.98753 4.54050 -0.000135 0.031888 -0.051529 9.66947 0.78101 4.55354 0.010611 0.008037 -0.018862 6.91435 3.96838 6.79201 -0.019342 0.006769 -0.020238 5.51535 1.55664 6.84128 -0.023240 -0.004179 0.035472 4.12204 3.98904 6.89802 -0.056124 0.020459 0.121065 8.28785 1.56859 6.85589 0.004342 -0.015673 0.027392 5.52688 6.40327 6.81828 -0.027917 0.030470 -0.005275 15.21237 8.77852 6.84690 0.001074 0.018169 0.030082 13.81268 6.39124 6.82926 -0.001801 0.024480 0.035129 12.44130 8.77432 6.84414 -0.005460 0.006089 0.036187 2.73454 1.55782 6.84551 0.010575 0.020960 0.061167 12.42456 3.97472 6.84579 0.003328 0.009910 0.055287 11.05376 1.57236 6.84681 0.007406 0.005584 0.038805 9.67627 3.97380 6.85052 0.016523 0.005822 0.025879 9.66852 8.76833 6.84506 0.001822 0.016136 0.039002 8.29161 6.37694 6.86425 0.035603 0.036575 -0.005631 6.89944 8.77397 6.84369 0.009906 0.025745 0.031260 11.04994 6.37430 6.84743 0.006035 0.011816 0.039045 7.59880 3.54049 9.42903 -0.109383 -0.044598 -0.277343 7.56702 5.07378 9.18329 -0.314739 -0.150382 0.021916 5.35611 4.37386 9.36237 -0.288611 0.036765 -0.167829 4.15861 5.39439 9.31707 -0.070263 -0.045222 -0.103252 6.98215 4.30539 9.43122 0.774207 -0.130347 -0.155519 4.37203 4.44610 9.20119 -0.148324 -0.226652 0.101097 8.68097 4.32550 11.59848 0.412222 -0.367774 0.230893 6.56323 5.52008 11.93604 -0.221959 -0.244043 0.373654 7.27032 4.25136 11.91696 -0.074609 0.862393 0.136107 ----------------------------------------------------------------------------------- total drift: 0.000277 0.000444 0.011478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2981213612 eV energy without entropy= -455.2993649748 energy(sigma->0) = -455.29853590 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.790 6 0.375 0.213 7.204 7.792 7 0.375 0.213 7.203 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.213 7.204 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.213 7.203 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.213 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.836 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.197 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.836 25 0.366 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.199 7.838 29 0.366 0.273 7.195 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.200 7.838 32 0.365 0.273 7.196 7.834 33 0.366 0.276 7.195 7.838 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.838 38 0.365 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.198 7.836 42 0.367 0.276 7.197 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.273 7.199 7.838 45 0.365 0.272 7.200 7.838 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.199 7.840 48 0.366 0.274 7.199 7.839 49 0.371 0.227 7.212 7.810 50 0.374 0.213 7.210 7.798 51 0.352 0.226 7.181 7.760 52 0.376 0.216 7.206 7.798 53 0.377 0.217 7.217 7.811 54 0.376 0.216 7.201 7.794 55 0.377 0.216 7.210 7.804 56 0.376 0.217 7.200 7.794 57 0.374 0.213 7.207 7.794 58 0.375 0.214 7.206 7.795 59 0.376 0.216 7.201 7.793 60 0.377 0.218 7.205 7.799 61 0.377 0.217 7.199 7.793 62 0.378 0.218 7.208 7.805 63 0.377 0.218 7.199 7.794 64 0.377 0.217 7.200 7.794 65 1.155 0.623 0.352 2.130 66 1.130 0.609 0.338 2.076 67 1.147 0.720 0.344 2.211 68 1.170 0.623 0.349 2.141 69 0.147 0.642 0.000 0.789 70 0.147 0.639 0.000 0.786 71 0.155 0.625 0.000 0.779 72 0.155 0.623 0.000 0.778 73 0.521 0.698 0.110 1.329 -------------------------------------------------- tot 29.42 21.45 462.33 513.19 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): 4817.219 User time (sec): 4632.751 System time (sec): 184.469 Elapsed time (sec): 4820.115 Maximum memory used (kb): 217436. Average memory used (kb): N/A Minor page faults: 195618 Major page faults: 0 Voluntary context switches: 3477