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 2024.10.04 05:59:19 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 0.667 0.667 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.77 18 2.77 19 2.77 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 15 2.77 11 2.77 8 2.77 23 2.77 21 2.77 19 2.77 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 12 2.77 7 2.77 25 2.77 26 2.77 19 2.77 4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 6 2.77 23 2.77 32 2.77 26 2.77 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.77 24 2.77 20 2.77 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.77 32 2.77 24 2.77 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.77 18 2.77 29 2.77 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.77 22 2.77 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.77 30 2.77 28 2.77 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.77 28 2.77 20 2.77 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 30 2.77 21 2.77 17 2.77 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77 27 2.77 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.77 30 2.77 31 2.77 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77 27 2.77 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.77 21 2.77 22 2.77 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 14 2.77 15 2.77 27 2.77 22 2.77 20 2.77 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.77 10 2.77 11 2.77 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77 20 2.77 5 2.77 1 2.77 7 2.77 19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 41 2.77 3 2.77 1 2.77 2 2.77 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77 5 2.77 10 2.77 34 2.78 35 2.79 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.77 11 2.77 22 0.250 0.250 0.078- 20 2.77 24 2.77 27 2.77 39 2.77 31 2.77 23 2.77 21 2.77 33 2.77 16 2.77 8 2.77 15 2.77 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 32 2.77 22 2.77 2 2.77 8 2.77 4 2.77 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.77 5 2.77 6 2.77 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.77 3 2.77 7 2.77 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 12 2.77 3 2.77 4 2.77 27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77 14 2.77 12 2.77 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.77 12 2.77 9 2.77 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.77 13 2.77 7 2.77 48 2.77 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.77 13 2.77 11 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.77 33 2.78 32 0.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.77 6 2.77 4 2.77 33 0.333 0.333 0.156- 35 2.75 34 2.76 39 2.77 22 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 47 2.78 20 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.80 24 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 44 2.77 19 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.77 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.77 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.65 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18 66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.65 67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63 69 0.391 0.441 0.339- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.533 0.465 0.404- 72 0.285 0.593 0.430- 73 0.396 0.476 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 : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666678100 0.666684960 0.999948550 0.416684190 0.916678750 0.999947910 0.416685070 0.666685020 0.999949920 0.166682570 0.916682100 0.999942000 0.916678130 0.416678320 0.999947710 0.916673040 0.166673800 0.999940390 0.666682990 0.416680070 0.999941870 0.166679240 0.166678060 0.999946490 0.916675730 0.916696910 0.999943440 0.916676370 0.666692190 0.999949400 0.666683390 0.916684260 0.999942270 0.166681090 0.666690670 0.999951100 0.666698720 0.166675250 0.999941140 0.416691520 0.416680990 0.999950030 0.416692540 0.166676160 0.999948280 0.166682490 0.416682840 0.999944140 0.750018860 0.749991890 0.077936510 0.750018620 0.500017330 0.077935150 0.500019470 0.750002800 0.077947800 0.000061010 0.499977600 0.077964020 0.500006590 0.000004590 0.077934790 0.249984570 0.250044040 0.077958450 0.250026890 0.000007820 0.077932420 0.000050530 0.250035980 0.077947250 0.500012910 0.500021920 0.077934210 0.250027380 0.750005210 0.077935630 0.249992020 0.499984370 0.077956720 0.000041830 0.749953710 0.077943830 0.750038250 0.249985850 0.077933450 0.750022770 0.000017620 0.077934290 0.499969340 0.250025220 0.077940800 0.000006870 0.000017840 0.077932080 0.332603800 0.333082870 0.156111760 0.084192590 0.582046900 0.156314010 0.084454230 0.333475530 0.156596690 0.833610300 0.582915870 0.155685370 0.584106070 0.082940810 0.155455920 0.584017480 0.832792240 0.155605320 0.333954360 0.082374630 0.155597580 0.834039070 0.832905190 0.155426130 0.583888030 0.582542690 0.155725430 0.584545920 0.332155150 0.155243400 0.333805500 0.583270060 0.155475120 0.834184850 0.332564980 0.155448130 0.333690060 0.832769730 0.155654450 0.083492200 0.083038170 0.155431110 0.083285870 0.833202710 0.155349040 0.833876170 0.082749150 0.155820360 0.419989920 0.415138140 0.233414960 0.419715960 0.162989460 0.234516090 0.167851310 0.414678040 0.236997540 0.668192340 0.165054950 0.235220840 0.167687660 0.667492500 0.234454040 0.917570070 0.915587040 0.234989990 0.915800390 0.667082390 0.234746460 0.667939430 0.915241320 0.234892950 0.167949940 0.163112310 0.234607000 0.915541150 0.415642960 0.234749690 0.917567350 0.165330620 0.234973500 0.668027450 0.415345620 0.235053110 0.418056960 0.914683930 0.234932950 0.417947750 0.665630550 0.235344770 0.167689960 0.915291600 0.234870310 0.667219400 0.665603900 0.235020470 0.474588390 0.352829580 0.330782950 0.396127180 0.509069230 0.318550380 0.251919600 0.431142460 0.323254970 0.085959310 0.510918380 0.320833380 0.390942950 0.440789190 0.338647880 0.169333590 0.421885670 0.313786920 0.532781250 0.464881890 0.403803430 0.284853580 0.592839880 0.430393700 0.395941800 0.476216930 0.409801230 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) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 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 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 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) 0.66667810 0.66668496 0.99994855 0.41668419 0.91667875 0.99994791 0.41668507 0.66668502 0.99994992 0.16668257 0.91668210 0.99994200 0.91667813 0.41667832 0.99994771 0.91667304 0.16667380 0.99994039 0.66668299 0.41668007 0.99994187 0.16667924 0.16667806 0.99994649 0.91667573 0.91669691 0.99994344 0.91667637 0.66669219 0.99994940 0.66668339 0.91668426 0.99994227 0.16668109 0.66669067 0.99995110 0.66669872 0.16667525 0.99994114 0.41669152 0.41668099 0.99995003 0.41669254 0.16667616 0.99994828 0.16668249 0.41668284 0.99994414 0.75001886 0.74999189 0.07793651 0.75001862 0.50001733 0.07793515 0.50001947 0.75000280 0.07794780 0.00006101 0.49997760 0.07796402 0.50000659 0.00000459 0.07793479 0.24998457 0.25004404 0.07795845 0.25002689 0.00000782 0.07793242 0.00005053 0.25003598 0.07794725 0.50001291 0.50002192 0.07793421 0.25002738 0.75000521 0.07793563 0.24999202 0.49998437 0.07795672 0.00004183 0.74995371 0.07794383 0.75003825 0.24998585 0.07793345 0.75002277 0.00001762 0.07793429 0.49996934 0.25002522 0.07794080 0.00000687 0.00001784 0.07793208 0.33260380 0.33308287 0.15611176 0.08419259 0.58204690 0.15631401 0.08445423 0.33347553 0.15659669 0.83361030 0.58291587 0.15568537 0.58410607 0.08294081 0.15545592 0.58401748 0.83279224 0.15560532 0.33395436 0.08237463 0.15559758 0.83403907 0.83290519 0.15542613 0.58388803 0.58254269 0.15572543 0.58454592 0.33215515 0.15524340 0.33380550 0.58327006 0.15547512 0.83418485 0.33256498 0.15544813 0.33369006 0.83276973 0.15565445 0.08349220 0.08303817 0.15543111 0.08328587 0.83320271 0.15534904 0.83387617 0.08274915 0.15582036 0.41998992 0.41513814 0.23341496 0.41971596 0.16298946 0.23451609 0.16785131 0.41467804 0.23699754 0.66819234 0.16505495 0.23522084 0.16768766 0.66749250 0.23445404 0.91757007 0.91558704 0.23498999 0.91580039 0.66708239 0.23474646 0.66793943 0.91524132 0.23489295 0.16794994 0.16311231 0.23460700 0.91554115 0.41564296 0.23474969 0.91756735 0.16533062 0.23497350 0.66802745 0.41534562 0.23505311 0.41805696 0.91468393 0.23493295 0.41794775 0.66563055 0.23534477 0.16768996 0.91529160 0.23487031 0.66721940 0.66560390 0.23502047 0.47458839 0.35282958 0.33078295 0.39612718 0.50906923 0.31855038 0.25191960 0.43114246 0.32325497 0.08595931 0.51091838 0.32083338 0.39094295 0.44078919 0.33864788 0.16933359 0.42188567 0.31378692 0.53278125 0.46488189 0.40380343 0.28485358 0.59283988 0.43039370 0.39594180 0.47621693 0.40980123 position of ions in cartesian coordinates (Angst): 11.08712817 6.40120034 29.05091525 9.70129876 8.80152498 29.05089666 8.31548078 6.40120092 29.05095506 6.92957437 8.80155715 29.05072496 12.47295419 4.00075233 29.05089085 11.08701020 1.60032467 29.05067819 9.70129278 4.00076913 29.05072118 2.77192756 1.60036557 29.05085541 15.24475564 8.80169934 29.05076680 13.85887407 6.40126976 29.05093995 12.47304544 8.80157789 29.05073280 5.54374297 6.40125517 29.05098934 8.31557795 1.60033859 29.05069998 6.92966745 4.00077796 29.05095825 5.54378948 1.60034733 29.05090741 4.15785259 4.00079573 29.05078713 12.47292664 7.20107492 2.26424344 11.08720251 4.80093492 2.26420393 9.70126888 7.20117967 2.26457144 2.77227724 4.80055345 2.26504267 5.54354851 0.00004407 2.26419347 4.15766056 2.40080711 2.26488085 2.77206648 0.00007508 2.26412462 1.38662217 2.40072973 2.26455547 8.31543964 4.80097899 2.26417662 6.92964494 7.20120281 2.26421788 5.54327488 4.80061845 2.26483059 4.15779466 7.20070833 2.26445611 9.70138313 2.40024840 2.26415454 8.31552512 0.00016918 2.26417895 6.92911238 2.40062641 2.26436808 0.00017506 0.00017129 2.26411474 5.53397331 3.19810752 4.53542286 4.15998271 5.58854488 4.54129871 2.78494053 3.20187766 4.54951124 12.47351901 5.59688832 4.52303520 6.93570382 0.79635926 4.51636912 11.09148554 7.99608555 4.52070955 4.15915824 0.79092306 4.52048469 13.86407604 7.99717004 4.51550365 9.70280447 5.59330522 4.52419904 8.32208763 3.18919998 4.51019491 6.93419661 5.60028909 4.51692693 11.09208135 3.19313498 4.51614281 8.31600569 7.99586942 4.52213690 1.38598762 0.79729407 4.51564833 5.54219967 8.00002669 4.51326400 9.70381748 0.79451903 4.52695699 6.95768377 3.98596423 6.78126712 5.55687280 1.56494934 6.81325760 4.15969767 3.98154656 6.88534970 8.32315552 1.58478122 6.83373228 5.55934762 6.40895397 6.81145490 15.24851859 8.79104289 6.82702554 13.85132522 6.40501628 6.81995040 12.47897216 8.78772344 6.82420629 2.76624912 1.56612889 6.81589875 12.45460914 3.99081128 6.82004424 11.08947948 1.58742807 6.82654646 9.70880121 3.98795636 6.82885932 9.70546034 8.78237164 6.82536839 8.32363458 6.39107639 6.83733275 6.93303504 8.78820621 6.82354854 11.08713671 6.39082051 6.82791105 7.21760716 3.38770628 9.61004188 7.21382225 4.88784707 9.25465625 5.18302408 4.13963030 9.39133592 3.78527277 4.90560176 9.32098290 6.77783823 4.23225374 9.83853706 4.21608670 4.05075089 9.11626625 8.48394195 4.46358069 11.73146281 6.44452139 5.69217407 12.50397423 7.02965188 4.57241450 11.90571335 -------------------------------------------------------------------------------------------------------- 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 4763 (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 : 9008 total energy-change (2. order) : 0.4224798E+04 (-0.2538846E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.861950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792831 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400495.19753499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59063064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00078339 eigenvalues EBANDS = 2457.14610416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.79768417 eV energy without entropy = 4224.79690078 energy(sigma->0) = 4224.79742304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4328800E+04 (-0.3930274E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.861950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792831 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400495.19753499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59063064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00114618 eigenvalues EBANDS = -1871.65236916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.00271873 eV energy without entropy = -104.00157255 energy(sigma->0) = -104.00233667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3219474E+03 (-0.3013957E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.861950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792831 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400495.19753499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59063064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01387707 eigenvalues EBANDS = -2193.61474997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.95007628 eV energy without entropy = -425.96395335 energy(sigma->0) = -425.95470197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8459506E+01 (-0.8353663E+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 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.861950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792831 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400495.19753499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59063064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01565001 eigenvalues EBANDS = -2202.07602898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.40958235 eV energy without entropy = -434.42523236 energy(sigma->0) = -434.41479902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.2883196E+00 (-0.2875112E+00) number of electron 674.0000015 magnetization 69.8154595 augmentation part 188.6877068 magnetization 54.3898633 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.861950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10218E+02 rms(broyden)= 0.10218E+02 rms(prec ) = 0.10283E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792831 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400495.19753499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59063064 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01559021 eigenvalues EBANDS = -2202.36428879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.69790196 eV energy without entropy = -434.71349217 energy(sigma->0) = -434.70309870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.5461549E+02 (-0.1085404E+02) number of electron 674.0000016 magnetization 66.5862662 augmentation part 198.8263322 magnetization 48.6715503 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.364581 electrons x Angstroem Tr[quadrupol] -14396.349073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003889 eV added-field ion interaction 6.606658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69375E+01 rms(broyden)= 0.69373E+01 rms(prec ) = 0.72409E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 1.0219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.25494920 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399746.28060532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.74430341 PAW double counting = 52286.95844539 -50578.62211982 entropy T*S EENTRO = 0.00236602 eigenvalues EBANDS = -2820.89759880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08241097 eV energy without entropy = -380.08477700 energy(sigma->0) = -380.08319965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10730 total energy-change (2. order) :-0.2924711E+03 (-0.3042790E+02) number of electron 674.0000014 magnetization 64.8610736 augmentation part 185.3922904 magnetization 43.5289032 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.052156 electrons x Angstroem Tr[quadrupol] -14414.421545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.746718 eV added-field ion interaction -106.625104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12904E+02 rms(broyden)= 0.12903E+02 rms(prec ) = 0.16679E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7309 1.2428 0.2189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.28035825 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400560.00301454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.31564638 PAW double counting = 57293.03916108 -55627.49194655 entropy T*S EENTRO = 0.00313578 eigenvalues EBANDS = -2129.45468218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -672.55349284 eV energy without entropy = -672.55662861 energy(sigma->0) = -672.55453810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) : 0.1518304E+03 (-0.1199228E+02) number of electron 674.0000016 magnetization 62.6500999 augmentation part 197.4269029 magnetization 49.0361406 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.678281 electrons x Angstroem Tr[quadrupol] -14412.017991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.395816 eV added-field ion interaction 132.502691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92719E+01 rms(broyden)= 0.92715E+01 rms(prec ) = 0.11051E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7052 1.5617 0.3950 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1485.75905514 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400131.15687134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.79041283 PAW double counting = 59630.75426480 -57992.62919556 entropy T*S EENTRO = -0.00724643 eigenvalues EBANDS = -2618.99138287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -520.72311448 eV energy without entropy = -520.71586805 energy(sigma->0) = -520.72069901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10234 total energy-change (2. order) : 0.1291810E+03 (-0.6185974E+01) number of electron 674.0000016 magnetization 60.7200430 augmentation part 202.6601154 magnetization 47.2856988 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.830231 electrons x Angstroem Tr[quadrupol] -14389.793179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020165 eV added-field ion interaction 24.953205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43094E+01 rms(broyden)= 0.43092E+01 rms(prec ) = 0.51670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 1.7557 0.6033 0.4234 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.58522027 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399555.33333462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.06359109 PAW double counting = 61848.62671397 -60234.15595991 entropy T*S EENTRO = 0.00349339 eigenvalues EBANDS = -2937.08969509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.54212195 eV energy without entropy = -391.54561534 energy(sigma->0) = -391.54328642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10144 total energy-change (2. order) : 0.1027707E+02 (-0.3207370E+01) number of electron 674.0000016 magnetization 58.9735694 augmentation part 200.8858223 magnetization 42.0010451 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.937065 electrons x Angstroem Tr[quadrupol] -14403.512689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025689 eV added-field ion interaction -28.164195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30177E+01 rms(broyden)= 0.30169E+01 rms(prec ) = 0.38994E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7068 1.9300 0.6661 0.4017 0.4017 0.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.46229696 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399964.56547344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.98589604 PAW double counting = 61845.70313617 -60220.96694294 entropy T*S EENTRO = -0.00263272 eigenvalues EBANDS = -2476.63917943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26505042 eV energy without entropy = -381.26241770 energy(sigma->0) = -381.26417284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10299 total energy-change (2. order) :-0.1958629E+02 (-0.1835060E+01) number of electron 674.0000016 magnetization 57.2896157 augmentation part 200.1040177 magnetization 42.6957567 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.869600 electrons x Angstroem Tr[quadrupol] -14411.900868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022123 eV added-field ion interaction 36.514705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48923E+01 rms(broyden)= 0.48921E+01 rms(prec ) = 0.65572E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6900 2.1909 0.7612 0.4196 0.4196 0.1384 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.14476277 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400125.98876251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04700576 PAW double counting = 62380.81243794 -60758.09112393 entropy T*S EENTRO = 0.00714427 eigenvalues EBANDS = -2397.54065548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.85134223 eV energy without entropy = -400.85848649 energy(sigma->0) = -400.85372365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9713 total energy-change (2. order) : 0.2362855E+02 (-0.5749145E+00) number of electron 674.0000016 magnetization 56.7654391 augmentation part 200.5936225 magnetization 42.1103189 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.650868 electrons x Angstroem Tr[quadrupol] -14405.672217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012393 eV added-field ion interaction 23.446224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25304E+01 rms(broyden)= 0.25304E+01 rms(prec ) = 0.30272E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6444 1.9936 0.7255 0.7255 0.3551 0.3551 0.1376 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.08601093 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400019.32479006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.84594811 PAW double counting = 63109.72748571 -61494.86470020 entropy T*S EENTRO = -0.00590095 eigenvalues EBANDS = -2460.44469324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.22279075 eV energy without entropy = -377.21688980 energy(sigma->0) = -377.22082377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10059 total energy-change (2. order) : 0.2499890E+01 (-0.2147297E+00) number of electron 674.0000016 magnetization 55.9550606 augmentation part 200.8589234 magnetization 39.5578221 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.574783 electrons x Angstroem Tr[quadrupol] -14403.987771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009665 eV added-field ion interaction 12.130713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18422E+01 rms(broyden)= 0.18422E+01 rms(prec ) = 0.22726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5995 2.0234 0.6586 0.6586 0.3877 0.3877 0.3346 0.1382 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.77322774 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399981.50242518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.83771601 PAW double counting = 62719.94502481 -61100.90127546 entropy T*S EENTRO = -0.00284448 eigenvalues EBANDS = -2489.63017337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.72290098 eV energy without entropy = -374.72005649 energy(sigma->0) = -374.72195282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10379 total energy-change (2. order) :-0.2173702E+01 (-0.1584707E+00) number of electron 674.0000016 magnetization 53.7414280 augmentation part 200.8888200 magnetization 38.2295367 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.467829 electrons x Angstroem Tr[quadrupol] -14401.595218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006403 eV added-field ion interaction 8.477640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12191E+01 rms(broyden)= 0.12190E+01 rms(prec ) = 0.12837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6525 2.1549 0.8726 0.8726 0.6390 0.3517 0.3517 0.1381 0.2902 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.12341757 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399934.08263276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.19920610 PAW double counting = 62686.07966510 -61066.40585280 entropy T*S EENTRO = -0.01329469 eigenvalues EBANDS = -2533.55496052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.89660304 eV energy without entropy = -376.88330836 energy(sigma->0) = -376.89217148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10540 total energy-change (2. order) :-0.5473852E+01 (-0.1489466E+00) number of electron 674.0000016 magnetization 51.3711155 augmentation part 201.0198825 magnetization 35.5957015 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.456269 electrons x Angstroem Tr[quadrupol] -14398.862328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006090 eV added-field ion interaction 10.990831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16618E+01 rms(broyden)= 0.16617E+01 rms(prec ) = 0.21032E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6513 2.1662 0.9888 0.9888 0.5152 0.5152 0.3791 0.3791 0.1380 0.2214 0.2214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.63692066 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399891.92761806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.03683613 PAW double counting = 62929.13096388 -61311.62573741 entropy T*S EENTRO = -0.00577470 eigenvalues EBANDS = -2578.37389424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.37045478 eV energy without entropy = -382.36468008 energy(sigma->0) = -382.36852988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10454 total energy-change (2. order) :-0.2488577E+01 (-0.9923510E-01) number of electron 674.0000016 magnetization 49.5643452 augmentation part 200.6714818 magnetization 34.7693319 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.512156 electrons x Angstroem Tr[quadrupol] -14399.745327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007674 eV added-field ion interaction 12.337064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17565E+01 rms(broyden)= 0.17565E+01 rms(prec ) = 0.22335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6386 1.9645 1.2080 1.0118 0.5996 0.5996 0.3592 0.3592 0.3506 0.1380 0.2365 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.98157082 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399938.12754779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.33122126 PAW double counting = 62982.57556783 -61364.44257079 entropy T*S EENTRO = -0.01842211 eigenvalues EBANDS = -2535.91670034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.85903217 eV energy without entropy = -384.84061006 energy(sigma->0) = -384.85289147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) :-0.1465364E+01 (-0.6117901E-01) number of electron 674.0000016 magnetization 46.9609267 augmentation part 200.4552231 magnetization 31.6372458 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.436396 electrons x Angstroem Tr[quadrupol] -14401.236620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005571 eV added-field ion interaction 10.512133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13711E+01 rms(broyden)= 0.13711E+01 rms(prec ) = 0.17733E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 1.8510 1.8510 0.9700 0.6181 0.6181 0.6660 0.3518 0.3518 0.1380 0.2480 0.2011 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.15874152 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399986.46771366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.25681606 PAW double counting = 62857.47183323 -61237.28433038 entropy T*S EENTRO = -0.01265180 eigenvalues EBANDS = -2488.20494056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.32439663 eV energy without entropy = -386.31174483 energy(sigma->0) = -386.32017936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11185 total energy-change (2. order) :-0.3028751E+01 (-0.1035211E+00) number of electron 674.0000016 magnetization 44.4951763 augmentation part 200.2662817 magnetization 30.0029797 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.516220 electrons x Angstroem Tr[quadrupol] -14402.849319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007796 eV added-field ion interaction 12.434974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87761E+00 rms(broyden)= 0.87756E+00 rms(prec ) = 0.99427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6747 1.9673 1.9673 1.0245 0.6416 0.6416 0.7021 0.3579 0.3579 0.1380 0.3153 0.2569 0.2080 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.07935862 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400027.50108105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.73216534 PAW double counting = 62865.11470427 -61244.76946435 entropy T*S EENTRO = -0.01012525 eigenvalues EBANDS = -2449.75655402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.35314751 eV energy without entropy = -389.34302225 energy(sigma->0) = -389.34977242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11009 total energy-change (2. order) :-0.3419092E+01 (-0.7192483E-01) number of electron 674.0000016 magnetization 41.1907162 augmentation part 200.3219752 magnetization 27.4482300 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.631684 electrons x Angstroem Tr[quadrupol] -14404.046306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011674 eV added-field ion interaction 32.178700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61429E+00 rms(broyden)= 0.61426E+00 rms(prec ) = 0.63117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 2.1653 2.1653 0.9623 0.9623 0.6903 0.6903 0.5424 0.3580 0.3580 0.3154 0.1380 0.2404 0.2041 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.81920714 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400030.74900362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.03160820 PAW double counting = 62862.62373008 -61242.73057394 entropy T*S EENTRO = -0.01476392 eigenvalues EBANDS = -2466.51029243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.77223953 eV energy without entropy = -392.75747562 energy(sigma->0) = -392.76731823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11579 total energy-change (2. order) :-0.4097817E+01 (-0.1040500E+00) number of electron 674.0000016 magnetization 38.5593511 augmentation part 200.3840524 magnetization 26.0660465 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.666788 electrons x Angstroem Tr[quadrupol] -14404.169947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013007 eV added-field ion interaction 37.945794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59614E+00 rms(broyden)= 0.59613E+00 rms(prec ) = 0.62527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 2.4640 2.1136 1.0503 1.0503 0.7009 0.7009 0.4821 0.4821 0.3557 0.3557 0.1380 0.2673 0.2461 0.2064 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.58496712 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400020.47683097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.19887332 PAW double counting = 62780.54710896 -61160.50632725 entropy T*S EENTRO = -0.01552645 eigenvalues EBANDS = -2483.96017016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.87005647 eV energy without entropy = -396.85453003 energy(sigma->0) = -396.86488099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11289 total energy-change (2. order) :-0.2572816E+01 (-0.6437325E-01) number of electron 674.0000016 magnetization 34.3334648 augmentation part 200.3848212 magnetization 22.7852050 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.639450 electrons x Angstroem Tr[quadrupol] -14404.152499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011962 eV added-field ion interaction 34.482166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53084E+00 rms(broyden)= 0.53083E+00 rms(prec ) = 0.54756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7565 2.8142 2.2524 1.1499 1.1499 0.6679 0.6679 0.6872 0.6872 0.3561 0.3561 0.1380 0.3056 0.2521 0.1996 0.2053 0.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.12238434 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400019.12355239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.38115335 PAW double counting = 62722.85913143 -61102.58612185 entropy T*S EENTRO = -0.01818173 eigenvalues EBANDS = -2482.83553430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.44287219 eV energy without entropy = -399.42469046 energy(sigma->0) = -399.43681161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12393 total energy-change (2. order) :-0.4367957E+01 (-0.1464320E+00) number of electron 674.0000016 magnetization 28.7234788 augmentation part 200.2534989 magnetization 18.7810904 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.578921 electrons x Angstroem Tr[quadrupol] -14404.804199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009805 eV added-field ion interaction 27.763591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51589E+00 rms(broyden)= 0.51588E+00 rms(prec ) = 0.53781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8121 3.6832 2.3188 1.2524 1.2524 0.6687 0.6687 0.7877 0.7877 0.3563 0.3563 0.3991 0.1380 0.2904 0.2429 0.1924 0.2051 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.40596682 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400034.26909572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.19987178 PAW double counting = 62629.09347600 -61008.16691079 entropy T*S EENTRO = -0.01351136 eigenvalues EBANDS = -2462.81847513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.81082944 eV energy without entropy = -403.79731808 energy(sigma->0) = -403.80632565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12922 total energy-change (2. order) :-0.4410251E+01 (-0.2021401E+00) number of electron 674.0000016 magnetization 22.3661883 augmentation part 200.0843326 magnetization 14.5409080 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.447849 electrons x Angstroem Tr[quadrupol] -14405.673873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005868 eV added-field ion interaction 18.805275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46917E+00 rms(broyden)= 0.46916E+00 rms(prec ) = 0.48384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9249 5.7024 2.2445 1.3581 1.3581 0.9195 0.9195 0.6768 0.6768 0.5087 0.3565 0.3565 0.3235 0.1380 0.2645 0.2490 0.2058 0.1952 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.45158719 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400050.95344738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.92629285 PAW double counting = 62499.07629872 -60877.29758137 entropy T*S EENTRO = -0.02420714 eigenvalues EBANDS = -2439.15787273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.22108091 eV energy without entropy = -408.19687377 energy(sigma->0) = -408.21301186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12954 total energy-change (2. order) :-0.2998587E+01 (-0.1775821E+00) number of electron 674.0000016 magnetization 19.2887379 augmentation part 199.9784093 magnetization 14.4508587 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.302734 electrons x Angstroem Tr[quadrupol] -14407.038457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002681 eV added-field ion interaction 11.808618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57057E+00 rms(broyden)= 0.57055E+00 rms(prec ) = 0.59014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9060 6.0300 2.2790 1.3931 1.3931 0.9252 0.9252 0.6778 0.6778 0.4972 0.3565 0.3565 0.3270 0.1380 0.2666 0.2514 0.2061 0.1957 0.1957 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.45811715 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400066.52285354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69285438 PAW double counting = 62396.02433765 -60773.98942584 entropy T*S EENTRO = -0.02241118 eigenvalues EBANDS = -2417.61813500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21966743 eV energy without entropy = -411.19725625 energy(sigma->0) = -411.21219703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.1272264E+01 (-0.3100531E-01) number of electron 674.0000016 magnetization 18.7975206 augmentation part 199.9458553 magnetization 15.2050736 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.223512 electrons x Angstroem Tr[quadrupol] -14407.713364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001462 eV added-field ion interaction 6.050953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54220E+00 rms(broyden)= 0.54220E+00 rms(prec ) = 0.55896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 6.1049 2.2923 1.4057 1.4057 0.9207 0.9207 0.6781 0.6781 0.4903 0.3565 0.3565 0.3232 0.1380 0.2624 0.2521 0.2060 0.1950 0.1950 0.1605 0.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.70167216 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400074.52081396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60939536 PAW double counting = 62331.87697703 -60709.59445426 entropy T*S EENTRO = -0.01767187 eigenvalues EBANDS = -2404.30488485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49193144 eV energy without entropy = -412.47425957 energy(sigma->0) = -412.48604082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10782 total energy-change (2. order) :-0.3109403E+00 (-0.3143608E-02) number of electron 674.0000016 magnetization 17.4137399 augmentation part 199.9407089 magnetization 14.0058994 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.212326 electrons x Angstroem Tr[quadrupol] -14407.732530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001319 eV added-field ion interaction 4.481103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53255E+00 rms(broyden)= 0.53255E+00 rms(prec ) = 0.54953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 6.6043 2.3220 1.4473 1.4473 0.8990 0.8990 0.6809 0.6809 0.5384 0.5384 0.4939 0.3564 0.3564 0.3208 0.1380 0.2645 0.2488 0.2054 0.1959 0.1959 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13196466 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400075.92317145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.32125363 PAW double counting = 62321.49501485 -60699.16258050 entropy T*S EENTRO = -0.01580716 eigenvalues EBANDS = -2401.40739470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80287171 eV energy without entropy = -412.78706455 energy(sigma->0) = -412.79760266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10886 total energy-change (2. order) :-0.4493338E+00 (-0.4766411E-02) number of electron 674.0000016 magnetization 9.1330780 augmentation part 199.9247916 magnetization 6.2545102 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.181383 electrons x Angstroem Tr[quadrupol] -14408.129144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000962 eV added-field ion interaction 3.286884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52651E+00 rms(broyden)= 0.52651E+00 rms(prec ) = 0.54574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1160 10.2473 2.2723 1.7133 1.7133 1.1612 1.1612 0.6779 0.6779 0.7920 0.7920 0.5794 0.3565 0.3565 0.3525 0.1380 0.3002 0.2556 0.2439 0.2056 0.1976 0.1925 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.93810173 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400080.34972506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.91199515 PAW double counting = 62299.19728141 -60676.80096158 entropy T*S EENTRO = -0.00932072 eigenvalues EBANDS = -2395.89742542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.25220554 eV energy without entropy = -413.24288482 energy(sigma->0) = -413.24909863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14478 total energy-change (2. order) :-0.7321363E+00 (-0.4383239E-01) number of electron 674.0000016 magnetization 6.9048523 augmentation part 199.9571260 magnetization 5.5461064 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.009934 electrons x Angstroem Tr[quadrupol] -14410.326257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.180024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41552E+00 rms(broyden)= 0.41552E+00 rms(prec ) = 0.45345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2346 13.4751 2.0842 1.9290 1.9290 1.1051 1.1051 0.6791 0.6791 0.7297 0.7297 0.7207 0.3566 0.3566 0.4662 0.3540 0.1380 0.2980 0.2521 0.2469 0.2054 0.1972 0.1930 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.83220124 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400096.77570653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11801686 PAW double counting = 62204.98571727 -60582.59166944 entropy T*S EENTRO = 0.00694792 eigenvalues EBANDS = -2376.31769808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98434182 eV energy without entropy = -413.99128974 energy(sigma->0) = -413.98665779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12167 total energy-change (2. order) :-0.3158994E+00 (-0.8809407E-02) number of electron 674.0000016 magnetization 7.4051421 augmentation part 199.9449302 magnetization 6.3997782 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.035791 electrons x Angstroem Tr[quadrupol] -14410.895731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -0.648578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40486E+00 rms(broyden)= 0.40485E+00 rms(prec ) = 0.44427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2343 14.2295 2.0362 1.9616 1.9616 1.1193 1.1193 0.6798 0.6798 0.8068 0.8068 0.6798 0.5425 0.3566 0.3566 0.3643 0.1380 0.3012 0.2565 0.2463 0.2201 0.2057 0.1973 0.1929 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00356447 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400100.86770455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74436137 PAW double counting = 62237.46650949 -60615.41715825 entropy T*S EENTRO = 0.00440598 eigenvalues EBANDS = -2370.99206871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.30024124 eV energy without entropy = -414.30464721 energy(sigma->0) = -414.30170990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11276 total energy-change (2. order) :-0.4582261E+00 (-0.5741403E-02) number of electron 674.0000016 magnetization 5.6509954 augmentation part 199.9146131 magnetization 4.5622449 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.038963 electrons x Angstroem Tr[quadrupol] -14410.712402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -0.706053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31126E+00 rms(broyden)= 0.31126E+00 rms(prec ) = 0.33214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3325 16.6463 2.1075 2.1075 1.9724 1.2682 1.2682 0.9638 0.9638 0.6795 0.6795 0.6248 0.6248 0.4789 0.3565 0.3565 0.3430 0.2984 0.1380 0.2518 0.2461 0.2055 0.1972 0.1927 0.1650 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.94608283 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400096.77666241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23592083 PAW double counting = 62292.08169388 -60670.35226672 entropy T*S EENTRO = 0.00919155 eigenvalues EBANDS = -2374.66027619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75846729 eV energy without entropy = -414.76765884 energy(sigma->0) = -414.76153114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.7471405E+00 (-0.5813879E-02) number of electron 674.0000016 magnetization 2.3261099 augmentation part 199.9388481 magnetization 1.4386561 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.086007 electrons x Angstroem Tr[quadrupol] -14410.964648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000216 eV added-field ion interaction -1.815170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24207E+00 rms(broyden)= 0.24207E+00 rms(prec ) = 0.26574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 20.5073 2.1438 2.1438 1.9180 1.4939 1.4939 1.0107 1.0107 0.6787 0.6787 0.6549 0.6549 0.5598 0.3565 0.3565 0.3642 0.3291 0.1380 0.2956 0.2511 0.2469 0.2054 0.1972 0.1929 0.1650 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83679412 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400084.76704947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.23903286 PAW double counting = 62337.38400156 -60716.21637914 entropy T*S EENTRO = 0.00773295 eigenvalues EBANDS = -2384.74758959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50560775 eV energy without entropy = -415.51334071 energy(sigma->0) = -415.50818541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11440 total energy-change (2. order) :-0.3344043E+00 (-0.5914911E-02) number of electron 674.0000016 magnetization 1.9260624 augmentation part 200.0194655 magnetization 1.6807136 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.135335 electrons x Angstroem Tr[quadrupol] -14411.288309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000536 eV added-field ion interaction -2.856226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24627E+00 rms(broyden)= 0.24627E+00 rms(prec ) = 0.30219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4910 21.6962 2.3155 2.3155 1.8606 1.5644 1.5644 0.9680 0.9680 0.6788 0.6788 0.7030 0.7030 0.6158 0.3565 0.3565 0.4285 0.3476 0.1380 0.2987 0.2695 0.2526 0.2453 0.2055 0.1972 0.1929 0.1649 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79541873 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400065.54662176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56782571 PAW double counting = 62323.56125740 -60702.71652108 entropy T*S EENTRO = 0.00479837 eigenvalues EBANDS = -2402.26401839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84001206 eV energy without entropy = -415.84481043 energy(sigma->0) = -415.84161152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10337 total energy-change (2. order) :-0.7697843E-01 (-0.1684155E-02) number of electron 674.0000016 magnetization 2.0066383 augmentation part 200.0430343 magnetization 1.8402469 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.119589 electrons x Angstroem Tr[quadrupol] -14410.864010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction -2.523906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21548E+00 rms(broyden)= 0.21547E+00 rms(prec ) = 0.26820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 22.2197 2.4513 2.4513 1.8345 1.6026 1.6026 0.9307 0.9307 0.6797 0.6797 0.7652 0.7652 0.6245 0.3565 0.3565 0.4534 0.4534 0.3493 0.1380 0.3025 0.2589 0.2517 0.2446 0.2054 0.1973 0.1929 0.1649 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.12785607 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400049.49257042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37302124 PAW double counting = 62335.60763849 -60714.90688039 entropy T*S EENTRO = 0.00428359 eigenvalues EBANDS = -2418.38818801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91699049 eV energy without entropy = -415.92127407 energy(sigma->0) = -415.91841835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10401 total energy-change (2. order) :-0.1276026E+00 (-0.9884517E-03) number of electron 674.0000016 magnetization 1.3241422 augmentation part 200.0530437 magnetization 1.1303416 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.092733 electrons x Angstroem Tr[quadrupol] -14410.301988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000252 eV added-field ion interaction -1.957121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17084E+00 rms(broyden)= 0.17084E+00 rms(prec ) = 0.20735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5186 23.4400 2.6086 2.6086 1.7135 1.7135 1.6709 1.0231 1.0231 0.8228 0.8228 0.6800 0.6800 0.6081 0.6081 0.5270 0.3565 0.3565 0.3568 0.1380 0.3145 0.2970 0.2519 0.2478 0.2404 0.2055 0.1973 0.1929 0.1649 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69480785 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400034.53751587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17896744 PAW double counting = 62353.29728993 -60732.70955831 entropy T*S EENTRO = 0.00364098 eigenvalues EBANDS = -2433.73007402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04459305 eV energy without entropy = -416.04823404 energy(sigma->0) = -416.04580671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10876 total energy-change (2. order) :-0.1184126E+00 (-0.1080440E-02) number of electron 674.0000016 magnetization 0.9802251 augmentation part 200.0842544 magnetization 0.9176468 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.062756 electrons x Angstroem Tr[quadrupol] -14409.631834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -1.324455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14256E+00 rms(broyden)= 0.14256E+00 rms(prec ) = 0.16678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4976 23.7687 2.6851 2.6851 1.7706 1.7706 1.5771 1.0537 1.0537 0.8521 0.8521 0.6797 0.6797 0.6206 0.6206 0.5423 0.3565 0.3565 0.3589 0.3218 0.3009 0.1380 0.2528 0.2528 0.2437 0.2055 0.1929 0.1973 0.2028 0.1649 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32760962 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -400012.62640310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93203573 PAW double counting = 62361.77598783 -60741.34311391 entropy T*S EENTRO = 0.00339937 eigenvalues EBANDS = -2455.99037017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16300568 eV energy without entropy = -416.16640505 energy(sigma->0) = -416.16413880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.9226658E-01 (-0.4827103E-03) number of electron 674.0000016 magnetization 0.9492959 augmentation part 200.1069704 magnetization 0.9564166 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.035514 electrons x Angstroem Tr[quadrupol] -14409.181771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -0.749520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12238E+00 rms(broyden)= 0.12237E+00 rms(prec ) = 0.14625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 23.7819 2.7509 2.7509 1.8477 1.8477 1.4938 1.0987 1.0987 0.9000 0.9000 0.6793 0.6793 0.6436 0.6436 0.5810 0.3565 0.3565 0.3688 0.3688 0.3323 0.2977 0.1380 0.2515 0.2493 0.2426 0.2055 0.1973 0.1929 0.1649 0.1703 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.90262337 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399998.83421629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76762595 PAW double counting = 62366.12603375 -60745.78315941 entropy T*S EENTRO = 0.00268579 eigenvalues EBANDS = -2470.19471436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25527225 eV energy without entropy = -416.25795804 energy(sigma->0) = -416.25616752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10606 total energy-change (2. order) :-0.6720077E-01 (-0.3639896E-03) number of electron 674.0000016 magnetization 1.2119579 augmentation part 200.1241235 magnetization 1.2182246 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.002725 electrons x Angstroem Tr[quadrupol] -14408.620283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.114420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10182E+00 rms(broyden)= 0.10182E+00 rms(prec ) = 0.12182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 23.6367 2.8047 2.8047 1.8703 1.8703 1.5626 1.1656 1.1656 0.9308 0.9308 0.6792 0.6792 0.7051 0.7051 0.5958 0.3565 0.3565 0.4659 0.4659 0.3561 0.1380 0.3105 0.2958 0.2523 0.2482 0.2426 0.2055 0.1973 0.1929 0.1703 0.1649 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.53776041 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399983.48169273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65042972 PAW double counting = 62371.73464615 -60751.45333042 entropy T*S EENTRO = 0.00270204 eigenvalues EBANDS = -2486.07083713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32247302 eV energy without entropy = -416.32517506 energy(sigma->0) = -416.32337370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11255 total energy-change (2. order) :-0.9161763E-01 (-0.5156677E-03) number of electron 674.0000016 magnetization 1.1654842 augmentation part 200.1366452 magnetization 1.1012924 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.057973 electrons x Angstroem Tr[quadrupol] -14407.793910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction 2.953206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87009E-01 rms(broyden)= 0.87008E-01 rms(prec ) = 0.10639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 23.7605 2.8148 2.8148 1.9173 1.9173 1.9255 1.1951 1.1951 0.9933 0.9933 0.6795 0.6795 0.7813 0.7813 0.5895 0.5895 0.5011 0.3565 0.3565 0.3594 0.1380 0.3234 0.3069 0.2940 0.2519 0.2483 0.2420 0.2055 0.1973 0.1929 0.1703 0.1649 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.60528751 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399963.55027684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52950010 PAW double counting = 62378.68699304 -60758.42187112 entropy T*S EENTRO = 0.00239941 eigenvalues EBANDS = -2509.02397170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41409065 eV energy without entropy = -416.41649006 energy(sigma->0) = -416.41489045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12075 total energy-change (2. order) :-0.7466459E-01 (-0.7093167E-03) number of electron 674.0000016 magnetization 0.9160508 augmentation part 200.1509188 magnetization 0.8222986 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.130282 electrons x Angstroem Tr[quadrupol] -14406.629856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000497 eV added-field ion interaction 6.636720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71344E-01 rms(broyden)= 0.71342E-01 rms(prec ) = 0.85706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 23.8703 3.1486 2.3179 2.3179 2.0452 2.0452 1.2304 1.2304 1.0153 1.0153 0.6795 0.6795 0.8250 0.8250 0.6082 0.6082 0.5260 0.3565 0.3565 0.3977 0.3678 0.1380 0.3200 0.3007 0.2766 0.2525 0.2473 0.2423 0.2055 0.1973 0.1929 0.1703 0.1649 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.28840329 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399934.20108850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40159222 PAW double counting = 62378.94352138 -60758.64053109 entropy T*S EENTRO = 0.00214366 eigenvalues EBANDS = -2542.04064515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48875524 eV energy without entropy = -416.49089890 energy(sigma->0) = -416.48946979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11738 total energy-change (2. order) :-0.6624866E-01 (-0.5359731E-03) number of electron 674.0000016 magnetization 0.7150103 augmentation part 200.1631624 magnetization 0.6413680 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.179071 electrons x Angstroem Tr[quadrupol] -14405.690339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000938 eV added-field ion interaction 8.587790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61080E-01 rms(broyden)= 0.61078E-01 rms(prec ) = 0.69265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4574 23.8952 4.0008 2.2673 2.2673 2.1312 2.1312 1.3304 1.3304 0.9976 0.9976 0.9041 0.9041 0.6795 0.6795 0.6418 0.6418 0.5632 0.3565 0.3565 0.4624 0.3660 0.3309 0.1380 0.3054 0.2905 0.2527 0.2474 0.2422 0.2055 0.1929 0.1973 0.1987 0.1703 0.1649 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.23903221 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399910.48606733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27920104 PAW double counting = 62378.69789007 -60758.38668648 entropy T*S EENTRO = 0.00260963 eigenvalues EBANDS = -2567.65883199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55500390 eV energy without entropy = -416.55761354 energy(sigma->0) = -416.55587378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12427 total energy-change (2. order) :-0.8008646E-01 (-0.8945572E-03) number of electron 674.0000016 magnetization 0.7072455 augmentation part 200.1798805 magnetization 0.6345290 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.244556 electrons x Angstroem Tr[quadrupol] -14404.360243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001750 eV added-field ion interaction 10.268969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46411E-01 rms(broyden)= 0.46408E-01 rms(prec ) = 0.49110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 23.7954 5.0166 2.5562 2.5562 1.9110 1.9110 1.3688 1.3688 1.0020 1.0020 0.9088 0.9088 0.6795 0.6795 0.6425 0.6425 0.6368 0.5325 0.3565 0.3565 0.4119 0.3654 0.1380 0.3205 0.3011 0.2826 0.2521 0.2480 0.2420 0.2055 0.1973 0.1929 0.1649 0.1668 0.1703 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.91939920 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399879.06175701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13335677 PAW double counting = 62383.42623067 -60763.13817437 entropy T*S EENTRO = 0.00197510 eigenvalues EBANDS = -2600.67396966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63509036 eV energy without entropy = -416.63706546 energy(sigma->0) = -416.63574873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12173 total energy-change (2. order) :-0.5312752E-01 (-0.7756668E-03) number of electron 674.0000016 magnetization 0.5974525 augmentation part 200.1924057 magnetization 0.4953022 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.306723 electrons x Angstroem Tr[quadrupol] -14403.108028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002752 eV added-field ion interaction 11.964215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44369E-01 rms(broyden)= 0.44366E-01 rms(prec ) = 0.48504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 23.8132 5.7431 2.6337 2.6337 1.9157 1.9157 1.5782 1.1983 1.1983 1.0335 1.0335 0.6795 0.6795 0.7939 0.7939 0.6409 0.6409 0.5980 0.3565 0.3565 0.4640 0.3717 0.3443 0.1380 0.3116 0.2961 0.2703 0.2517 0.2482 0.2416 0.2055 0.1973 0.1929 0.1703 0.1649 0.1663 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.61364278 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399850.99872029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04048546 PAW double counting = 62390.41082514 -60770.14724642 entropy T*S EENTRO = 0.00241168 eigenvalues EBANDS = -2630.36746520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68821788 eV energy without entropy = -416.69062957 energy(sigma->0) = -416.68902178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11138 total energy-change (2. order) :-0.5290466E-01 (-0.2701617E-03) number of electron 674.0000016 magnetization 0.3905645 augmentation part 200.1947858 magnetization 0.2997777 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.321043 electrons x Angstroem Tr[quadrupol] -14402.602013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003015 eV added-field ion interaction 11.564938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40220E-01 rms(broyden)= 0.40220E-01 rms(prec ) = 0.44148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4771 23.9547 6.2174 2.6463 2.6463 2.1248 1.8988 1.8988 1.1296 1.1296 1.0718 1.0718 0.8545 0.8545 0.6795 0.6795 0.6527 0.6527 0.6303 0.4922 0.3565 0.3565 0.4320 0.3671 0.1380 0.3248 0.3048 0.2960 0.2626 0.2526 0.2473 0.2419 0.2055 0.1973 0.1929 0.1703 0.1649 0.1677 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.21410254 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399840.92015066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97640381 PAW double counting = 62392.47515697 -60772.22572690 entropy T*S EENTRO = 0.00255324 eigenvalues EBANDS = -2640.02131050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74112254 eV energy without entropy = -416.74367578 energy(sigma->0) = -416.74197362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11257 total energy-change (2. order) :-0.5653434E-01 (-0.2564645E-03) number of electron 674.0000016 magnetization 0.1280390 augmentation part 200.1932598 magnetization 0.0753536 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.316762 electrons x Angstroem Tr[quadrupol] -14402.428533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002935 eV added-field ion interaction 11.410697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30637E-01 rms(broyden)= 0.30637E-01 rms(prec ) = 0.33273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 24.2292 7.5037 2.6461 2.6461 2.6615 1.8731 1.8731 1.2624 1.2624 1.0194 1.0194 0.9362 0.9362 0.6795 0.6795 0.7562 0.6593 0.6593 0.5736 0.3565 0.3565 0.4690 0.3718 0.3534 0.1380 0.3183 0.3007 0.2843 0.2538 0.2486 0.2486 0.2415 0.2055 0.1973 0.1929 0.1703 0.1649 0.1678 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.05994172 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399837.47676677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91337070 PAW double counting = 62393.24158875 -60773.01618321 entropy T*S EENTRO = 0.00256558 eigenvalues EBANDS = -2643.28002260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79765689 eV energy without entropy = -416.80022246 energy(sigma->0) = -416.79851208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12150 total energy-change (2. order) :-0.8325618E-01 (-0.5429927E-03) number of electron 674.0000016 magnetization 0.0197196 augmentation part 200.1908299 magnetization 0.0143502 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.311073 electrons x Angstroem Tr[quadrupol] -14402.146794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002831 eV added-field ion interaction 11.205775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24575E-01 rms(broyden)= 0.24574E-01 rms(prec ) = 0.26997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5253 24.3454 8.4342 2.6952 2.6699 2.6699 1.8755 1.8755 1.4017 1.4017 1.0488 1.0488 0.9173 0.9173 0.6795 0.6795 0.7413 0.6621 0.6621 0.5855 0.5359 0.3565 0.3565 0.4476 0.3766 0.3443 0.1380 0.3139 0.2996 0.2806 0.2505 0.2505 0.2417 0.2456 0.2055 0.1973 0.1929 0.1703 0.1649 0.1678 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.85512440 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399831.95406387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82328271 PAW double counting = 62393.45281596 -60773.25363408 entropy T*S EENTRO = 0.00268641 eigenvalues EBANDS = -2648.56497357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88091307 eV energy without entropy = -416.88359948 energy(sigma->0) = -416.88180854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11610 total energy-change (2. order) :-0.6215586E-01 (-0.2469788E-03) number of electron 674.0000016 magnetization -0.0504956 augmentation part 200.1882059 magnetization -0.0363243 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.305207 electrons x Angstroem Tr[quadrupol] -14401.989372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002725 eV added-field ion interaction 10.994457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20229E-01 rms(broyden)= 0.20229E-01 rms(prec ) = 0.23396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5417 24.4396 9.1368 2.9978 2.9978 2.4145 1.8885 1.8885 1.4991 1.4991 1.0915 1.0915 0.9105 0.9105 0.6795 0.6795 0.8458 0.8458 0.6399 0.6399 0.5891 0.3565 0.3565 0.4704 0.3841 0.3624 0.1380 0.3229 0.3077 0.2985 0.2759 0.2523 0.2475 0.2459 0.2413 0.2055 0.1973 0.1929 0.1703 0.1649 0.1678 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.64391195 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399829.13822080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76038901 PAW double counting = 62393.17651152 -60772.98418187 entropy T*S EENTRO = 0.00259666 eigenvalues EBANDS = -2651.16192435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94306893 eV energy without entropy = -416.94566558 energy(sigma->0) = -416.94393448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11672 total energy-change (2. order) :-0.4970768E-01 (-0.1908410E-03) number of electron 674.0000016 magnetization -0.0829291 augmentation part 200.1814597 magnetization -0.0533404 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.281118 electrons x Angstroem Tr[quadrupol] -14402.092444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002312 eV added-field ion interaction 10.126716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16455E-01 rms(broyden)= 0.16455E-01 rms(prec ) = 0.20465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5553 24.5271 9.7740 3.1911 3.1911 2.2321 2.2321 1.8698 1.8698 1.2204 1.1033 1.1033 0.9599 0.9599 0.8923 0.8923 0.6795 0.6795 0.6548 0.6548 0.5680 0.5680 0.3565 0.3565 0.4711 0.3743 0.3560 0.1380 0.3193 0.3057 0.2967 0.2739 0.2521 0.2480 0.2447 0.2412 0.2055 0.1973 0.1929 0.1703 0.1649 0.1678 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.77658474 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399832.66507823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71904710 PAW double counting = 62391.53855745 -60771.34253721 entropy T*S EENTRO = 0.00244285 eigenvalues EBANDS = -2646.77964225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99277661 eV energy without entropy = -416.99521945 energy(sigma->0) = -416.99359089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10989 total energy-change (2. order) :-0.2550144E-01 (-0.6613888E-04) number of electron 674.0000016 magnetization -0.0794671 augmentation part 200.1773213 magnetization -0.0435203 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.264787 electrons x Angstroem Tr[quadrupol] -14402.205347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002051 eV added-field ion interaction 9.538415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12668E-01 rms(broyden)= 0.12668E-01 rms(prec ) = 0.15721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5658 24.5628 10.3220 3.3513 3.3513 2.4721 2.4721 1.8534 1.8534 1.1350 1.1350 1.1751 0.9794 0.9794 0.9372 0.9372 0.6795 0.6795 0.6652 0.6652 0.6259 0.6259 0.3565 0.3565 0.4781 0.3859 0.3722 0.1380 0.3442 0.3214 0.3024 0.2940 0.2730 0.2519 0.2483 0.2444 0.2413 0.2055 0.1973 0.1929 0.1703 0.1649 0.1678 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.18854392 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399835.95085394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70182198 PAW double counting = 62388.84877786 -60768.63312137 entropy T*S EENTRO = 0.00241466 eigenvalues EBANDS = -2642.93371010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01827804 eV energy without entropy = -417.02069270 energy(sigma->0) = -417.01908293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11241 total energy-change (2. order) :-0.2617800E-01 (-0.5723310E-04) number of electron 674.0000016 magnetization -0.0501781 augmentation part 200.1734095 magnetization -0.0169765 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.247704 electrons x Angstroem Tr[quadrupol] -14402.380385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001795 eV added-field ion interaction 9.662083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98762E-02 rms(broyden)= 0.98756E-02 rms(prec ) = 0.11768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5645 24.5234 10.6391 3.4646 3.4646 2.6225 2.6225 1.8551 1.8551 1.2231 1.1731 1.1731 1.0189 1.0189 0.8873 0.8873 0.6795 0.6795 0.7009 0.7009 0.6665 0.6665 0.5252 0.3565 0.3565 0.4561 0.3812 0.3597 0.1380 0.3260 0.3098 0.3002 0.2862 0.2055 0.1973 0.1929 0.2700 0.2523 0.2478 0.2412 0.2447 0.1703 0.1649 0.1678 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.31246843 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399839.95617587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68788936 PAW double counting = 62386.34828336 -60766.10817233 entropy T*S EENTRO = 0.00242248 eigenvalues EBANDS = -2639.08902044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04445605 eV energy without entropy = -417.04687852 energy(sigma->0) = -417.04526354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) :-0.1614594E-01 (-0.2712897E-04) number of electron 674.0000016 magnetization -0.0252050 augmentation part 200.1712294 magnetization -0.0010896 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.236118 electrons x Angstroem Tr[quadrupol] -14402.503706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001631 eV added-field ion interaction 9.914653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81928E-02 rms(broyden)= 0.81923E-02 rms(prec ) = 0.10230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5708 24.4398 10.9846 2.9868 2.5873 2.5873 1.8299 1.8299 1.2878 1.2878 1.0805 1.0805 0.8263 0.8263 0.6870 0.6870 0.6451 0.5683 0.5683 0.4795 0.3723 0.3723 0.4033 0.3702 0.3489 0.1704 0.1680 0.1661 0.1649 0.1934 0.1934 0.1930 0.3082 0.3082 0.2942 0.2738 0.2738 0.2517 0.2478 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.56520269 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399842.60233553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68126522 PAW double counting = 62385.24952422 -60764.99326275 entropy T*S EENTRO = 0.00243143 eigenvalues EBANDS = -2636.72127622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06060199 eV energy without entropy = -417.06303342 energy(sigma->0) = -417.06141246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) :-0.9939869E-02 (-0.1676490E-04) number of electron 674.0000016 magnetization -0.0179396 augmentation part 200.1708011 magnetization -0.0042271 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.229994 electrons x Angstroem Tr[quadrupol] -14402.530245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001548 eV added-field ion interaction 9.657484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65919E-02 rms(broyden)= 0.65916E-02 rms(prec ) = 0.95974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5762 24.4167 11.5159 3.0269 2.6687 2.6687 1.8336 1.8336 1.4899 1.4899 1.1301 1.1301 0.8187 0.8187 0.7074 0.7074 0.6716 0.6716 0.5238 0.5238 0.4660 0.3674 0.3674 0.3883 0.3663 0.3384 0.1703 0.1679 0.1649 0.1662 0.1956 0.1956 0.1926 0.3180 0.3027 0.2988 0.2734 0.2491 0.2491 0.2517 0.2437 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.30811645 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399843.55191299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67842251 PAW double counting = 62382.80500369 -60762.51887908 entropy T*S EENTRO = 0.00252944 eigenvalues EBANDS = -2635.55167083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07054186 eV energy without entropy = -417.07307130 energy(sigma->0) = -417.07138500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9157 total energy-change (2. order) :-0.4668488E-02 (-0.8888456E-05) number of electron 674.0000016 magnetization -0.0093206 augmentation part 200.1709921 magnetization -0.0006047 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.225610 electrons x Angstroem Tr[quadrupol] -14402.595752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001489 eV added-field ion interaction 10.146532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50801E-02 rms(broyden)= 0.50799E-02 rms(prec ) = 0.72673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5783 24.3883 11.9137 3.2079 2.7304 2.7304 1.8140 1.8140 1.6996 1.6996 1.1443 1.1443 0.8222 0.8222 0.7755 0.7755 0.6776 0.6776 0.5326 0.5326 0.4761 0.3587 0.3587 0.4318 0.3788 0.3594 0.1703 0.1649 0.1678 0.1662 0.1918 0.1989 0.1989 0.3310 0.3139 0.3033 0.2986 0.2720 0.2621 0.2507 0.2429 0.2443 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.79722312 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399844.53572119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67669296 PAW double counting = 62383.53337325 -60763.25327223 entropy T*S EENTRO = 0.00257276 eigenvalues EBANDS = -2635.05392797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07521034 eV energy without entropy = -417.07778311 energy(sigma->0) = -417.07606793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8649 total energy-change (2. order) :-0.2402057E-02 (-0.6615525E-05) number of electron 674.0000016 magnetization -0.0028323 augmentation part 200.1711078 magnetization 0.0017724 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.221719 electrons x Angstroem Tr[quadrupol] -14402.729345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001438 eV added-field ion interaction 11.956160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33445E-02 rms(broyden)= 0.33443E-02 rms(prec ) = 0.44222E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5663 24.3545 12.0540 3.4495 2.6273 2.6273 1.8166 1.8166 1.9654 1.7391 1.1311 1.1311 0.8525 0.8525 0.9096 0.7869 0.6365 0.6365 0.5494 0.5494 0.5259 0.4816 0.3500 0.3500 0.3846 0.3846 0.3575 0.1649 0.1703 0.1677 0.1663 0.1919 0.1975 0.2063 0.3212 0.3212 0.3010 0.3010 0.2733 0.2611 0.2525 0.2428 0.2447 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.60690160 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399845.52947119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67670225 PAW double counting = 62384.06441167 -60763.78954300 entropy T*S EENTRO = 0.00257471 eigenvalues EBANDS = -2635.86703739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07761240 eV energy without entropy = -417.08018711 energy(sigma->0) = -417.07847064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7281 total energy-change (2. order) :-0.5482215E-03 (-0.1972281E-05) number of electron 674.0000016 magnetization -0.0011556 augmentation part 200.1713973 magnetization 0.0015572 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.219165 electrons x Angstroem Tr[quadrupol] -14402.625518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001405 eV added-field ion interaction 9.202787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24235E-02 rms(broyden)= 0.24233E-02 rms(prec ) = 0.31887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5564 24.3440 12.1305 3.5638 2.8306 2.3455 2.3455 1.8181 1.8181 1.4854 1.1120 1.1120 1.1255 0.8886 0.8886 0.7715 0.6303 0.6303 0.6514 0.6514 0.5308 0.5308 0.4699 0.3607 0.3607 0.3874 0.3648 0.3487 0.1703 0.1648 0.1678 0.1662 0.1971 0.1971 0.1916 0.3110 0.3110 0.3014 0.2928 0.2723 0.2574 0.2527 0.2432 0.2432 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.85356152 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399846.29181158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67723926 PAW double counting = 62384.24570239 -60763.97295667 entropy T*S EENTRO = 0.00257004 eigenvalues EBANDS = -2632.35031454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07816062 eV energy without entropy = -417.08073066 energy(sigma->0) = -417.07901730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6425 total energy-change (2. order) :-0.1753583E-03 (-0.8034726E-06) number of electron 674.0000016 magnetization -0.0064054 augmentation part 200.1714913 magnetization -0.0041375 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.218268 electrons x Angstroem Tr[quadrupol] -14402.607826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001394 eV added-field ion interaction 8.513879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18914E-02 rms(broyden)= 0.18912E-02 rms(prec ) = 0.24916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 20.7124 10.7424 3.0512 2.3340 2.0194 2.0194 1.6613 1.6613 1.5593 1.0354 0.8480 0.8480 0.7240 0.7240 0.7900 0.6334 0.5770 0.4912 0.4912 0.4273 0.3937 0.3765 0.3644 0.1386 0.3341 0.1952 0.1907 0.1643 0.1707 0.1670 0.1684 0.3140 0.3011 0.2882 0.2794 0.2727 0.2530 0.2414 0.2481 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.16466549 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399846.64959553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67745160 PAW double counting = 62384.13438698 -60763.86056467 entropy T*S EENTRO = 0.00256305 eigenvalues EBANDS = -2631.30509186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07833598 eV energy without entropy = -417.08089904 energy(sigma->0) = -417.07919033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6605 total energy-change (2. order) : 0.6348493E-04 (-0.7554080E-06) number of electron 674.0000016 magnetization -0.0038428 augmentation part 200.1716314 magnetization -0.0002934 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.217052 electrons x Angstroem Tr[quadrupol] -14402.634017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction 8.466466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96337E-03 rms(broyden)= 0.96305E-03 rms(prec ) = 0.10571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 20.7537 10.9895 3.2143 2.2959 2.1804 1.7002 1.7002 1.7345 1.6507 1.0899 0.9038 0.8618 0.8618 0.7758 0.7758 0.6548 0.5785 0.5703 0.4735 0.4735 0.3960 0.3960 0.1369 0.3746 0.1951 0.1904 0.1643 0.1704 0.1670 0.1683 0.3524 0.3254 0.3147 0.2984 0.2883 0.2534 0.2414 0.2480 0.2446 0.2719 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.11726758 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399847.24334979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67850096 PAW double counting = 62383.93539965 -60763.66042819 entropy T*S EENTRO = 0.00257718 eigenvalues EBANDS = -2630.66608883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07827250 eV energy without entropy = -417.08084967 energy(sigma->0) = -417.07913155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5741 total energy-change (2. order) :-0.1776118E-03 (-0.4017220E-06) number of electron 674.0000016 magnetization -0.0003082 augmentation part 200.1715478 magnetization 0.0024572 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.216436 electrons x Angstroem Tr[quadrupol] -14402.675465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction 9.088186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63724E-03 rms(broyden)= 0.63683E-03 rms(prec ) = 0.69201E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 20.9117 11.1966 3.3073 2.3865 2.1516 1.6941 1.6941 1.6806 1.6806 1.3466 1.0461 0.7979 0.7979 0.7946 0.7946 0.7741 0.6068 0.5779 0.5199 0.5199 0.4377 0.1329 0.3826 0.3807 0.3709 0.3458 0.1906 0.1939 0.1643 0.1702 0.1670 0.1681 0.3165 0.3165 0.2966 0.2882 0.2699 0.2731 0.2538 0.2414 0.2480 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.73899584 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399847.46134824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67895246 PAW double counting = 62383.89283548 -60763.61649376 entropy T*S EENTRO = 0.00256964 eigenvalues EBANDS = -2631.07181048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07845011 eV energy without entropy = -417.08101975 energy(sigma->0) = -417.07930665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5031 total energy-change (2. order) :-0.1469598E-03 (-0.2971312E-06) number of electron 674.0000016 magnetization 0.0005716 augmentation part 200.1714704 magnetization 0.0023463 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.215858 electrons x Angstroem Tr[quadrupol] -14402.716343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001363 eV added-field ion interaction 9.707978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46322E-03 rms(broyden)= 0.46268E-03 rms(prec ) = 0.50893E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 20.9967 11.3184 3.3923 2.5555 2.0473 1.9005 1.9005 1.6036 1.6036 1.3932 1.2032 0.8767 0.7840 0.7840 0.8019 0.8019 0.6157 0.5731 0.5731 0.5695 0.4449 0.1332 0.3925 0.3803 0.3650 0.3650 0.3414 0.1643 0.1702 0.1670 0.1682 0.1901 0.1932 0.3126 0.3123 0.2963 0.2868 0.2730 0.2662 0.2539 0.2414 0.2480 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.35879491 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399847.67841682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67936786 PAW double counting = 62383.94546642 -60763.66854365 entropy T*S EENTRO = 0.00256702 eigenvalues EBANDS = -2631.47568177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07859707 eV energy without entropy = -417.08116409 energy(sigma->0) = -417.07945274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4603 total energy-change (2. order) :-0.1633483E-03 (-0.2555522E-06) number of electron 674.0000016 magnetization -0.0002029 augmentation part 200.1714479 magnetization 0.0011654 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.215423 electrons x Angstroem Tr[quadrupol] -14402.754255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001358 eV added-field ion interaction 10.331142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38524E-03 rms(broyden)= 0.38460E-03 rms(prec ) = 0.42421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 21.0011 11.3788 3.4884 2.6493 1.9866 1.9866 1.9892 1.5732 1.5732 1.3982 1.3982 0.9488 0.7826 0.7826 0.7696 0.7696 0.6950 0.6114 0.5847 0.5481 0.4599 0.4599 0.1349 0.3774 0.3774 0.3819 0.1643 0.1702 0.1670 0.1681 0.1900 0.1938 0.3486 0.3196 0.3196 0.2982 0.2905 0.2816 0.2741 0.2593 0.2534 0.2413 0.2481 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.98196485 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399847.82370978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67939830 PAW double counting = 62384.01943366 -60763.74258438 entropy T*S EENTRO = 0.00257186 eigenvalues EBANDS = -2631.95368388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07876042 eV energy without entropy = -417.08133228 energy(sigma->0) = -417.07961770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3956 total energy-change (2. order) :-0.1533703E-03 (-0.1737814E-06) number of electron 674.0000016 magnetization -0.0003920 augmentation part 200.1714760 magnetization 0.0009441 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.215137 electrons x Angstroem Tr[quadrupol] -14402.788921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001354 eV added-field ion interaction 10.959340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30767E-03 rms(broyden)= 0.30688E-03 rms(prec ) = 0.36675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 15.6278 11.1812 2.5942 2.5942 2.4270 2.2303 1.8949 1.3115 1.1075 1.1075 1.0878 1.0023 0.7353 0.7353 0.6654 0.5572 0.5572 0.5390 0.4687 0.1410 0.4077 0.1644 0.1692 0.1684 0.1672 0.2005 0.3837 0.3544 0.3544 0.3250 0.3168 0.3168 0.2980 0.2770 0.2713 0.2373 0.2563 0.2448 0.2492 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.61016652 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399847.88929505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67924294 PAW double counting = 62384.06358468 -60763.78702927 entropy T*S EENTRO = 0.00256847 eigenvalues EBANDS = -2632.51600102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07891379 eV energy without entropy = -417.08148225 energy(sigma->0) = -417.07976994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3994 total energy-change (2. order) :-0.1501913E-03 (-0.1666927E-06) number of electron 674.0000016 magnetization -0.0002498 augmentation part 200.1714939 magnetization 0.0009213 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.214907 electrons x Angstroem Tr[quadrupol] -14402.823041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001351 eV added-field ion interaction 11.588795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25407E-03 rms(broyden)= 0.25312E-03 rms(prec ) = 0.29617E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 15.6755 11.2016 2.9889 2.6146 2.4281 2.3785 1.9230 1.2890 1.2890 1.0883 1.0883 1.0898 0.7681 0.6951 0.6951 0.6607 0.5528 0.5528 0.4717 0.4398 0.1409 0.3940 0.1644 0.1692 0.1683 0.1673 0.2002 0.3786 0.3578 0.3465 0.3165 0.3165 0.3204 0.2978 0.2761 0.2708 0.2373 0.2561 0.2448 0.2494 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.23962442 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399847.95448314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67918731 PAW double counting = 62384.08633874 -60763.80995462 entropy T*S EENTRO = 0.00256884 eigenvalues EBANDS = -2633.08019449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07906398 eV energy without entropy = -417.08163282 energy(sigma->0) = -417.07992026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3567 total energy-change (2. order) :-0.1007175E-03 (-0.1123065E-06) number of electron 674.0000016 magnetization -0.0000728 augmentation part 200.1714875 magnetization 0.0008966 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.214549 electrons x Angstroem Tr[quadrupol] -14402.890682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction 12.849745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23860E-03 rms(broyden)= 0.23758E-03 rms(prec ) = 0.29348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 15.7330 11.2058 3.6449 2.5186 2.5186 2.3384 1.9255 1.5738 1.3078 1.1034 1.1034 1.0955 0.8083 0.7288 0.7288 0.6654 0.5517 0.5517 0.4967 0.4400 0.4400 0.1383 0.3893 0.2002 0.1644 0.1694 0.1676 0.1676 0.3766 0.3587 0.3446 0.3169 0.3169 0.3194 0.2978 0.2761 0.2710 0.2374 0.2563 0.2449 0.2486 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.50057900 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399848.04151138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67919978 PAW double counting = 62384.09890517 -60763.82261157 entropy T*S EENTRO = 0.00256889 eigenvalues EBANDS = -2634.25414354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07916469 eV energy without entropy = -417.08173359 energy(sigma->0) = -417.08002099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3917 total energy-change (2. order) :-0.8694158E-04 (-0.1283272E-06) number of electron 674.0000016 magnetization -0.0011879 augmentation part 200.1714780 magnetization -0.0004861 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.214236 electrons x Angstroem Tr[quadrupol] -14402.958014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001343 eV added-field ion interaction 14.109447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17565E-03 rms(broyden)= 0.17428E-03 rms(prec ) = 0.20878E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 16.0760 11.1840 4.2095 2.5786 2.5786 2.3402 1.9134 1.9134 1.2867 1.0753 1.0753 1.1174 0.9906 0.7841 0.6832 0.6832 0.6670 0.5610 0.5610 0.5021 0.4425 0.1391 0.3948 0.3844 0.2000 0.1644 0.1694 0.1678 0.1674 0.3618 0.3526 0.3446 0.3178 0.3112 0.3112 0.2957 0.2343 0.2762 0.2705 0.2562 0.2492 0.2470 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.76028420 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399848.13001703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67929840 PAW double counting = 62384.09890174 -60763.82262540 entropy T*S EENTRO = 0.00256986 eigenvalues EBANDS = -2635.42551235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07925164 eV energy without entropy = -417.08182149 energy(sigma->0) = -417.08010825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.8336897E-04 (-0.7445049E-07) number of electron 674.0000016 magnetization -0.0012116 augmentation part 200.1714924 magnetization -0.0004172 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.214052 electrons x Angstroem Tr[quadrupol] -14403.024060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001340 eV added-field ion interaction 15.374610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14323E-03 rms(broyden)= 0.14154E-03 rms(prec ) = 0.14788E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 16.2029 11.1770 4.8339 2.8989 2.4680 2.1996 2.0948 1.9196 1.0930 1.0930 1.3594 1.2342 1.1105 0.8019 0.7092 0.7092 0.6698 0.5786 0.5786 0.5270 0.5012 0.1253 0.4271 0.1644 0.1699 0.1671 0.1673 0.1983 0.3976 0.3810 0.3617 0.3503 0.3405 0.3199 0.3116 0.2992 0.2922 0.2326 0.2757 0.2714 0.2577 0.2493 0.2464 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.02544934 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399848.18301243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67928944 PAW double counting = 62384.06321777 -60763.78694918 entropy T*S EENTRO = 0.00257094 eigenvalues EBANDS = -2636.63774984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07933501 eV energy without entropy = -417.08190595 energy(sigma->0) = -417.08019199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2909 total energy-change (2. order) :-0.5715662E-04 (-0.3039983E-07) number of electron 674.0000016 magnetization 0.0014124 augmentation part 200.1715059 magnetization 0.0020746 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.214386 electrons x Angstroem Tr[quadrupol] -14402.667713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction 8.362482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40295E-03 rms(broyden)= 0.40234E-03 rms(prec ) = 0.57849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1451 11.4389 4.9079 3.5793 2.8253 2.4242 2.0865 1.7679 1.5303 1.5303 1.1099 1.1099 1.1244 0.8132 0.6784 0.6784 0.7134 0.6329 0.0328 0.5163 0.5163 0.4346 0.4346 0.4059 0.1817 0.1697 0.1659 0.1674 0.3736 0.3490 0.3407 0.3280 0.3184 0.2973 0.2945 0.2755 0.2719 0.2364 0.2496 0.2476 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.01331792 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399848.20936675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67931543 PAW double counting = 62384.05415301 -60763.77795363 entropy T*S EENTRO = 0.00257092 eigenvalues EBANDS = -2629.59927801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07939216 eV energy without entropy = -417.08196308 energy(sigma->0) = -417.08024913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) : 0.4870795E-05 (-0.8822156E-08) number of electron 674.0000016 magnetization 0.0014124 augmentation part 200.1715059 magnetization 0.0020746 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.214467 electrons x Angstroem Tr[quadrupol] -14402.472766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001346 eV added-field ion interaction 4.526291 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.17712519 Ewald energy TEWEN = 350020.80721564 -Hartree energ DENC = -399848.21217492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67945085 PAW double counting = 62384.08198229 -60763.80576033 entropy T*S EENTRO = 0.00256968 eigenvalues EBANDS = -2625.76042899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07938729 eV energy without entropy = -417.08195697 energy(sigma->0) = -417.08024385 -------------------------------------------------------------------------------------------------------- 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 -74.0064 2 -74.0050 3 -74.0070 4 -74.0033 5 -74.0018 6 -73.9858 7 -74.0037 8 -74.0015 9 -73.9870 10 -74.0023 11 -74.0041 12 -74.0031 13 -73.9864 14 -74.0011 15 -74.0015 16 -73.9865 17 -74.5085 18 -74.5011 19 -74.5085 20 -74.4917 21 -74.5069 22 -74.4926 23 -74.5025 24 -74.4723 25 -74.5077 26 -74.5102 27 -74.4940 28 -74.4794 29 -74.5226 30 -74.5175 31 -74.4752 32 -74.5185 33 -74.4720 34 -74.4637 35 -74.4849 36 -74.4760 37 -74.4738 38 -74.4791 39 -74.4797 40 -74.4736 41 -74.4741 42 -74.4831 43 -74.4803 44 -74.4793 45 -74.4777 46 -74.4831 47 -74.4797 48 -74.4715 49 -74.0180 50 -73.9499 51 -74.2873 52 -73.9573 53 -73.9523 54 -73.9718 55 -73.9466 56 -73.9872 57 -73.9509 58 -73.9520 59 -73.9676 60 -73.9813 61 -73.9809 62 -73.9653 63 -73.9880 64 -73.9804 65 -41.5151 66 -41.3005 67 -40.0578 68 -40.8028 69 -78.1784 70 -77.3417 71 -75.5588 72 -76.2374 73 -94.1588 E-fermi : -0.3119 XC(G=0): -5.1471 alpha+bet : -5.3771 Fermi energy: -0.3119239143 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3124 1.00000 2 -22.6777 1.00000 3 -21.6757 1.00000 4 -20.3669 1.00000 5 -10.3909 1.00000 6 -10.1919 1.00000 7 -9.9381 1.00000 8 -9.6822 1.00000 9 -8.5884 1.00000 10 -8.1093 1.00000 11 -8.1039 1.00000 12 -8.1021 1.00000 13 -8.0981 1.00000 14 -8.0920 1.00000 15 -8.0905 1.00000 16 -7.8169 1.00000 17 -7.4594 1.00000 18 -7.4065 1.00000 19 -7.1996 1.00000 20 -7.1682 1.00000 21 -7.1640 1.00000 22 -7.1147 1.00000 23 -7.0250 1.00000 24 -7.0232 1.00000 25 -7.0222 1.00000 26 -7.0177 1.00000 27 -7.0159 1.00000 28 -7.0139 1.00000 29 -7.0126 1.00000 30 -7.0105 1.00000 31 -6.8519 1.00000 32 -6.5631 1.00000 33 -6.5595 1.00000 34 -6.5529 1.00000 35 -6.2825 1.00000 36 -6.2704 1.00000 37 -6.2697 1.00000 38 -6.2661 1.00000 39 -6.2583 1.00000 40 -6.2557 1.00000 41 -6.2537 1.00000 42 -6.2514 1.00000 43 -6.2496 1.00000 44 -6.2488 1.00000 45 -6.2483 1.00000 46 -6.2460 1.00000 47 -6.2457 1.00000 48 -6.2431 1.00000 49 -6.2411 1.00000 50 -6.2188 1.00000 51 -6.1630 1.00000 52 -6.1612 1.00000 53 -6.1551 1.00000 54 -6.1145 1.00000 55 -6.1072 1.00000 56 -6.1016 1.00000 57 -6.0986 1.00000 58 -6.0938 1.00000 59 -6.0898 1.00000 60 -6.0572 1.00000 61 -5.9435 1.00000 62 -5.9018 1.00000 63 -5.8981 1.00000 64 -5.8966 1.00000 65 -5.8912 1.00000 66 -5.8825 1.00000 67 -5.8145 1.00000 68 -5.7777 1.00000 69 -5.7748 1.00000 70 -5.7705 1.00000 71 -5.7687 1.00000 72 -5.7672 1.00000 73 -5.7223 1.00000 74 -5.4338 1.00000 75 -5.4249 1.00000 76 -5.4230 1.00000 77 -5.4217 1.00000 78 -5.4202 1.00000 79 -5.4178 1.00000 80 -5.3656 1.00000 81 -5.3427 1.00000 82 -5.3378 1.00000 83 -5.2799 1.00000 84 -5.2723 1.00000 85 -5.2688 1.00000 86 -5.2684 1.00000 87 -5.2677 1.00000 88 -5.2494 1.00000 89 -5.2327 1.00000 90 -5.2318 1.00000 91 -5.2272 1.00000 92 -5.2243 1.00000 93 -5.2201 1.00000 94 -5.2173 1.00000 95 -4.9664 1.00000 96 -4.8397 1.00000 97 -4.8273 1.00000 98 -4.8247 1.00000 99 -4.8211 1.00000 100 -4.8152 1.00000 101 -4.7904 1.00000 102 -4.7687 1.00000 103 -4.7671 1.00000 104 -4.7612 1.00000 105 -4.7586 1.00000 106 -4.7566 1.00000 107 -4.7553 1.00000 108 -4.7544 1.00000 109 -4.7502 1.00000 110 -4.7498 1.00000 111 -4.7459 1.00000 112 -4.7427 1.00000 113 -4.7115 1.00000 114 -4.6194 1.00000 115 -4.6122 1.00000 116 -4.6085 1.00000 117 -4.6056 1.00000 118 -4.6042 1.00000 119 -4.5469 1.00000 120 -4.4468 1.00000 121 -4.3403 1.00000 122 -4.3296 1.00000 123 -4.3251 1.00000 124 -4.3212 1.00000 125 -4.3180 1.00000 126 -4.3146 1.00000 127 -4.3115 1.00000 128 -4.3108 1.00000 129 -4.2642 1.00000 130 -4.2251 1.00000 131 -4.2199 1.00000 132 -4.2068 1.00000 133 -4.1764 1.00000 134 -4.1720 1.00000 135 -4.1591 1.00000 136 -4.1579 1.00000 137 -4.1544 1.00000 138 -4.1530 1.00000 139 -4.1295 1.00000 140 -4.0197 1.00000 141 -4.0107 1.00000 142 -4.0067 1.00000 143 -4.0027 1.00000 144 -4.0002 1.00000 145 -3.9951 1.00000 146 -3.9921 1.00000 147 -3.9883 1.00000 148 -3.9690 1.00000 149 -3.8822 1.00000 150 -3.8802 1.00000 151 -3.7888 1.00000 152 -3.7852 1.00000 153 -3.7804 1.00000 154 -3.7789 1.00000 155 -3.7744 1.00000 156 -3.7571 1.00000 157 -3.7009 1.00000 158 -3.6936 1.00000 159 -3.6901 1.00000 160 -3.5482 1.00000 161 -3.5336 1.00000 162 -3.5331 1.00000 163 -3.5302 1.00000 164 -3.5276 1.00000 165 -3.5185 1.00000 166 -3.4579 1.00000 167 -3.4463 1.00000 168 -3.4414 1.00000 169 -3.4386 1.00000 170 -3.4276 1.00000 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Specifying the vdW parameters | | VDW_A1 = 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) -37.67502 E6 (eV) : -19.9057 E8 (eV) : -17.7693 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385596.43840384829.76311************ -213.35601 361.67304 158.17816 Hartree395744.29822395139.84617************ -78.32842 232.16888 188.82220 E(xc) -2991.84502 -2992.61812 -3011.17344 -0.52017 0.46395 -0.17912 Local ************************799266.56772 262.38059 -584.84929 -358.54241 n-local 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-.343E+01 -.106E-03 -.168E-04 -.350E-02 ----------------------------------------------------------------------------------------------- -.191E+02 0.387E+01 0.398E+02 -.185E-12 0.313E-12 -.148E-10 0.191E+02 -.387E+01 -.406E+02 -.914E-03 -.313E-03 0.824E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08713 6.40120 29.05092 -0.007445 0.007098 -0.219399 9.70130 8.80152 29.05090 -0.001720 -0.003397 -0.221476 8.31548 6.40120 29.05096 0.004629 0.006882 -0.216978 6.92957 8.80156 29.05072 -0.002053 0.003833 -0.251771 12.47295 4.00075 29.05089 -0.012856 -0.003970 -0.214917 11.08701 1.60032 29.05068 -0.026015 -0.008537 -0.254507 9.70129 4.00077 29.05072 -0.002802 -0.001382 -0.250106 2.77193 1.60037 29.05086 -0.011109 -0.002024 -0.216976 15.24476 8.80170 29.05077 -0.002895 0.026140 -0.246254 13.85887 6.40127 29.05094 -0.005450 0.018505 -0.215930 12.47305 8.80158 29.05073 -0.000107 0.004949 -0.248169 5.54374 6.40126 29.05099 0.001521 0.015546 -0.213621 8.31558 1.60034 29.05070 0.019869 -0.008584 -0.252177 6.92967 4.00078 29.05096 0.012083 -0.001140 -0.214689 5.54379 1.60035 29.05091 0.010254 -0.007532 -0.215381 4.15785 4.00080 29.05079 -0.002560 0.002464 -0.236031 12.47293 7.20107 2.26424 -0.007964 -0.028226 0.199789 11.08720 4.80093 2.26420 0.015373 0.010259 0.192660 9.70127 7.20118 2.26457 0.002587 -0.010581 0.249269 2.77228 4.80055 2.26504 0.053148 -0.049574 0.330754 5.54355 0.00004 2.26419 -0.019888 -0.008057 0.194366 4.15766 2.40081 2.26488 -0.023070 0.053581 0.309860 2.77207 0.00008 2.26412 0.021666 -0.000569 0.181844 1.38662 2.40073 2.26456 0.093702 0.044981 0.262913 8.31544 4.80098 2.26418 0.008522 0.017062 0.180820 6.92964 7.20120 2.26422 0.017807 -0.003957 0.186774 5.54327 4.80062 2.26483 -0.060809 -0.037454 0.284550 4.15779 7.20071 2.26446 -0.002331 -0.083684 0.224015 9.70138 2.40025 2.26415 0.023031 -0.034008 0.188057 8.31553 0.00017 2.26418 0.019602 0.013450 0.189439 6.92911 2.40063 2.26437 -0.068397 0.023714 0.217844 0.00018 0.00017 2.26411 -0.003895 0.017087 0.175857 5.53397 3.19811 4.53542 -0.002302 0.005464 0.003518 4.15998 5.58854 4.54130 0.001536 -0.005435 0.012536 2.78494 3.20188 4.54951 0.003522 0.003106 0.007318 12.47352 5.59689 4.52304 0.004774 -0.005066 0.024734 6.93570 0.79636 4.51637 -0.001196 0.006373 0.028462 11.09149 7.99609 4.52071 0.006184 0.006816 0.018605 4.15916 0.79092 4.52048 0.001163 0.011182 0.027414 13.86408 7.99717 4.51550 0.001879 -0.000105 0.029050 9.70280 5.59331 4.52420 0.001613 -0.008968 0.016949 8.32209 3.18920 4.51019 -0.004592 -0.001722 0.028601 6.93420 5.60029 4.51693 -0.006919 -0.009327 0.025500 11.09208 3.19313 4.51614 -0.000589 -0.002917 0.030708 8.31601 7.99587 4.52214 -0.007551 0.006685 0.019231 1.38599 0.79729 4.51565 -0.001328 0.005260 0.025174 5.54220 8.00003 4.51326 -0.003717 -0.000812 0.031063 9.70382 0.79452 4.52696 0.002030 0.005619 0.019873 6.95768 3.98596 6.78127 -0.009950 0.015532 0.046757 5.55687 1.56495 6.81326 -0.008684 0.018250 0.002842 4.15970 3.98155 6.88535 0.008883 -0.005366 -0.150964 8.32316 1.58478 6.83373 0.001575 0.004963 -0.011318 5.55935 6.40895 6.81145 -0.004742 -0.027418 0.012743 15.24852 8.79104 6.82703 0.003675 0.008473 -0.021092 13.85133 6.40502 6.81995 0.007536 -0.013844 -0.007967 12.47897 8.78772 6.82421 -0.003773 -0.000858 -0.022490 2.76625 1.56613 6.81590 0.009935 0.017405 -0.001095 12.45461 3.99081 6.82004 0.018547 -0.001965 -0.009448 11.08948 1.58743 6.82655 -0.008067 -0.004886 -0.015287 9.70880 3.98796 6.82886 -0.009781 0.003500 -0.017414 9.70546 8.78237 6.82537 -0.004560 0.001104 -0.020222 8.32363 6.39108 6.83733 -0.008141 -0.009853 0.002898 6.93304 8.78821 6.82355 0.001673 -0.002285 -0.022863 11.08714 6.39082 6.82791 -0.001541 -0.000697 -0.020586 7.21761 3.38771 9.61004 0.189498 -0.258467 -0.002689 7.21382 4.88785 9.25466 0.273091 0.407202 -0.551972 5.18302 4.13963 9.39134 -0.324422 0.001970 -0.131949 3.78527 4.90560 9.32098 -0.008832 -0.022596 0.031153 6.77784 4.23225 9.83854 -0.716024 -0.071222 -1.982996 4.21609 4.05075 9.11627 0.004582 0.017699 0.127691 8.48394 4.46358 11.73146 -0.478807 0.728135 0.291279 6.44452 5.69217 12.50397 -1.009881 3.365275 0.916401 7.02965 4.57241 11.90571 2.041275 -4.159077 1.329422 ----------------------------------------------------------------------------------- total drift: 0.000199 0.000245 0.004481 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7544027337 eV energy without entropy= -454.7569724094 energy(sigma->0) = -454.75525929 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.218 7.204 7.798 2 0.377 0.218 7.204 7.798 3 0.377 0.218 7.204 7.798 4 0.376 0.217 7.204 7.798 5 0.376 0.218 7.204 7.798 6 0.377 0.217 7.206 7.800 7 0.376 0.217 7.204 7.798 8 0.376 0.217 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.218 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.218 7.204 7.798 15 0.376 0.218 7.204 7.798 16 0.377 0.217 7.204 7.799 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.843 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.199 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.203 7.845 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.835 34 0.365 0.272 7.197 7.833 35 0.365 0.273 7.193 7.831 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.271 7.198 7.834 42 0.366 0.273 7.198 7.838 43 0.366 0.273 7.198 7.838 44 0.366 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.793 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.619 0.354 2.122 66 1.152 0.639 0.353 2.144 67 1.131 0.704 0.330 2.165 68 1.166 0.621 0.348 2.135 69 0.148 0.644 0.000 0.793 70 0.147 0.639 0.000 0.786 71 0.154 0.624 0.000 0.778 72 0.154 0.631 0.000 0.786 73 0.524 0.699 0.125 1.348 -------------------------------------------------- tot 29.46 21.55 462.37 513.38 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): 5722.840 User time (sec): 4470.348 System time (sec): 1252.492 Elapsed time (sec): 5726.918 Maximum memory used (kb): 205352. Average memory used (kb): N/A Minor page faults: 608789 Major page faults: 8 Voluntary context switches: 3408