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 2024.10.02 15:57:35 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- 1 2.77 3 2.77 4 2.77 8 2.77 15 2.77 11 2.77 21 2.77 23 2.77 19 2.77 3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 4 2.77 7 2.77 12 2.77 25 2.77 26 2.77 19 2.77 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 32 2.77 26 2.77 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 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 2 2.77 5 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 9 2.77 12 2.77 16 2.77 5 2.77 28 2.77 17 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- 12 2.77 8 2.77 14 2.77 5 2.77 15 2.77 10 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 20 2.77 29 2.77 1 2.77 5 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 1.000 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 39 2.77 24 2.77 27 2.77 31 2.77 23 2.77 33 2.77 21 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 26 2.77 24 2.77 22 2.77 32 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 3 2.77 14 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 3 2.77 12 2.77 4 2.77 27 0.250 0.500 0.078- 43 2.76 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 31 2.77 17 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 2.76 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 1.000 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 22 2.77 39 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 20 2.78 47 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 2.76 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 19 2.77 44 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 2.76 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 2.64 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 50 2.79 46 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 2.64 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 0.532 0.465 0.404- 72 0.284 0.594 0.431- 73 0.398 0.475 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 11.086899990 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 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666672200 0.666677920 0.999952370 0.416676120 0.916673790 0.999952150 0.416676940 0.666677360 0.999953400 0.166675670 0.916675730 0.999947390 0.916669440 0.416671670 0.999950420 0.916664530 0.166666240 0.999945230 0.666674670 0.416675000 0.999947140 0.166672080 0.166670610 0.999950460 0.916667190 0.916692090 0.999947560 0.916667630 0.666688270 0.999951130 0.666675280 0.916677160 0.999947030 0.166672840 0.666685160 0.999952790 0.666692050 0.166667940 0.999946200 0.416685400 0.416673520 0.999952350 0.416687100 0.166668860 0.999951140 0.166675880 0.416676290 0.999946730 0.750008940 0.749987350 0.077943610 0.750008710 0.500014160 0.077942350 0.500010500 0.749998100 0.077953420 0.000053860 0.499971640 0.077969710 0.499997680 0.999999770 0.077942290 0.249974200 0.250042690 0.077965190 0.250018700 0.000003190 0.077940210 0.000041650 0.250032340 0.077955460 0.500003890 0.500018740 0.077940770 0.250019400 0.750001050 0.077941510 0.249982260 0.499979470 0.077962080 0.000031840 0.749950960 0.077949550 0.750029910 0.249979320 0.077941240 0.750014190 0.000014610 0.077942020 0.499961860 0.250019890 0.077947980 0.999994610 0.000015480 0.077939920 0.332591800 0.333079040 0.156107080 0.084182270 0.582042990 0.156307880 0.084448480 0.333476050 0.156595820 0.833603860 0.582909950 0.155682670 0.584095440 0.082936660 0.155455370 0.584008030 0.832787120 0.155604040 0.333943980 0.082372640 0.155595810 0.834029260 0.832901460 0.155424740 0.583880180 0.582539800 0.155723200 0.584535990 0.332152160 0.155242300 0.333795470 0.583265020 0.155471330 0.834178040 0.332561440 0.155447160 0.333682430 0.832766680 0.155652400 0.083483850 0.083036780 0.155430460 0.083276400 0.833200750 0.155346890 0.833866370 0.082746540 0.155819720 0.419978610 0.415136830 0.233415710 0.419701700 0.162990100 0.234517250 0.167841650 0.414675820 0.236997220 0.668180530 0.165053840 0.235221470 0.167677750 0.667492280 0.234451400 0.917558710 0.915585970 0.234990130 0.915788260 0.667081430 0.234746430 0.667928490 0.915239650 0.234893970 0.167939450 0.163110750 0.234609650 0.915530150 0.415641070 0.234751940 0.917556800 0.165328510 0.234974160 0.668014060 0.415343550 0.235053700 0.418047210 0.914681980 0.234934150 0.417937780 0.665626060 0.235344130 0.167679850 0.915290370 0.234870880 0.667208830 0.665601800 0.235021590 0.474785890 0.352765230 0.330755270 0.396195090 0.509211760 0.318517690 0.251978760 0.431217560 0.323264840 0.086017410 0.511058110 0.320822880 0.391039410 0.440806200 0.338582960 0.169311770 0.422012630 0.313797190 0.531693980 0.464846600 0.403841840 0.283889740 0.593937060 0.430598650 0.398123220 0.474962830 0.409528630 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 11.086899990 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 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 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) 0.66667220 0.66667792 0.99995237 0.41667612 0.91667379 0.99995215 0.41667694 0.66667736 0.99995340 0.16667567 0.91667573 0.99994739 0.91666944 0.41667167 0.99995042 0.91666453 0.16666624 0.99994523 0.66667467 0.41667500 0.99994714 0.16667208 0.16667061 0.99995046 0.91666719 0.91669209 0.99994756 0.91666763 0.66668827 0.99995113 0.66667528 0.91667716 0.99994703 0.16667284 0.66668516 0.99995279 0.66669205 0.16666794 0.99994620 0.41668540 0.41667352 0.99995235 0.41668710 0.16666886 0.99995114 0.16667588 0.41667629 0.99994673 0.75000894 0.74998735 0.07794361 0.75000871 0.50001416 0.07794235 0.50001050 0.74999810 0.07795342 0.00005386 0.49997164 0.07796971 0.49999768 0.99999977 0.07794229 0.24997420 0.25004269 0.07796519 0.25001870 0.00000319 0.07794021 0.00004165 0.25003234 0.07795546 0.50000389 0.50001874 0.07794077 0.25001940 0.75000105 0.07794151 0.24998226 0.49997947 0.07796208 0.00003184 0.74995096 0.07794955 0.75002991 0.24997932 0.07794124 0.75001419 0.00001461 0.07794202 0.49996186 0.25001989 0.07794798 0.99999461 0.00001548 0.07793992 0.33259180 0.33307904 0.15610708 0.08418227 0.58204299 0.15630788 0.08444848 0.33347605 0.15659582 0.83360386 0.58290995 0.15568267 0.58409544 0.08293666 0.15545537 0.58400803 0.83278712 0.15560404 0.33394398 0.08237264 0.15559581 0.83402926 0.83290146 0.15542474 0.58388018 0.58253980 0.15572320 0.58453599 0.33215216 0.15524230 0.33379547 0.58326502 0.15547133 0.83417804 0.33256144 0.15544716 0.33368243 0.83276668 0.15565240 0.08348385 0.08303678 0.15543046 0.08327640 0.83320075 0.15534689 0.83386637 0.08274654 0.15581972 0.41997861 0.41513683 0.23341571 0.41970170 0.16299010 0.23451725 0.16784165 0.41467582 0.23699722 0.66818053 0.16505384 0.23522147 0.16767775 0.66749228 0.23445140 0.91755871 0.91558597 0.23499013 0.91578826 0.66708143 0.23474643 0.66792849 0.91523965 0.23489397 0.16793945 0.16311075 0.23460965 0.91553015 0.41564107 0.23475194 0.91755680 0.16532851 0.23497416 0.66801406 0.41534355 0.23505370 0.41804721 0.91468198 0.23493415 0.41793778 0.66562606 0.23534413 0.16767985 0.91529037 0.23487088 0.66720883 0.66560180 0.23502159 0.47478589 0.35276523 0.33075527 0.39619509 0.50921176 0.31851769 0.25197876 0.43121756 0.32326484 0.08601741 0.51105811 0.32082288 0.39103941 0.44080620 0.33858296 0.16931177 0.42201263 0.31379719 0.53169398 0.46484660 0.40384184 0.28388974 0.59393706 0.43059865 0.39812322 0.47496283 0.40952863 position of ions in cartesian coordinates (Angst): 11.08702372 6.40113275 29.05102624 9.70118179 8.80147736 29.05101985 8.31534817 6.40112737 29.05105617 6.92946256 8.80149598 29.05088156 12.47282097 4.00068848 29.05096959 11.08687394 1.60025208 29.05081881 9.70117242 4.00072045 29.05087430 2.77180688 1.60029404 29.05097075 15.24463423 8.80165307 29.05088650 13.85875543 6.40123213 29.05099022 12.47291616 8.80150971 29.05087110 5.54362096 6.40120226 29.05103845 8.31546347 1.60026840 29.05084699 6.92955818 4.00070624 29.05102566 5.54368870 1.60027723 29.05099051 4.15774299 4.00073284 29.05086239 12.47279148 7.20103133 2.26444972 11.08707505 4.80090448 2.26441311 9.70114337 7.20113454 2.26473472 2.77216493 4.80049623 2.26520798 11.08687300 9.60153484 2.26441137 4.15753811 2.40079415 2.26507667 2.77195001 0.00003063 2.26435094 1.38650354 2.40069478 2.26479399 8.31532201 4.80094846 2.26436721 6.92953340 7.20116287 2.26438871 5.54313951 4.80057141 2.26498631 4.15766866 7.20068193 2.26462229 9.70125446 2.40018570 2.26438086 8.31541331 0.00014028 2.26440352 6.92899990 2.40057524 2.26457667 11.08692604 0.00014863 2.26434251 5.53381903 3.19807074 4.53528689 4.15984662 5.58850733 4.54112062 2.78487966 3.20188265 4.54948597 12.47341479 5.59683148 4.52295676 6.93556296 0.79631941 4.51635315 11.09135238 7.99603639 4.52067237 4.15903212 0.79090395 4.52043327 13.86394659 7.99713423 4.51546327 9.70270142 5.59327747 4.52413425 8.32196095 3.18917127 4.51016295 6.93405747 5.60024070 4.51681682 11.09198622 3.19310099 4.51611463 8.31590418 7.99584013 4.52207734 1.38588733 0.79728072 4.51562945 5.54208382 8.00000787 4.51320154 9.70369436 0.79449397 4.52693839 6.95755111 3.98595165 6.78128891 5.55671824 1.56495548 6.81329130 4.15957826 3.98152525 6.88534041 8.32301842 1.58477056 6.83375059 5.55923652 6.40895186 6.81137820 15.24838670 8.79103261 6.82702961 13.85118540 6.40500707 6.81994953 12.47884161 8.78770741 6.82423593 2.76612417 1.56611391 6.81597574 12.45447670 3.99079313 6.82010961 11.08935081 1.58740781 6.82656564 9.70864128 3.98793648 6.82887647 9.70534143 8.78235292 6.82540325 8.32349915 6.39103328 6.83731416 6.93291613 8.78819440 6.82356511 11.08700787 6.39080034 6.82794359 7.21944009 3.38708843 9.60923772 7.21536527 4.88921558 9.25370653 5.18409629 4.14035138 9.39162267 3.78669150 4.90694338 9.32067785 6.77900196 4.23241706 9.83665098 4.21654857 4.05196990 9.11656462 8.47169187 4.46324185 11.73257871 6.43991755 5.70270869 12.50992853 7.04688502 4.56037321 11.89779367 -------------------------------------------------------------------------------------------------------- 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 4762 (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) : 0.4224524E+04 (-0.2538840E+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] -14407.064125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793091 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400508.63245622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.58636905 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00092641 eigenvalues EBANDS = 2457.32743373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.52404611 eV energy without entropy = 4224.52311970 energy(sigma->0) = 4224.52373731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4328601E+04 (-0.3930079E+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] -14407.064125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793091 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400508.63245622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.58636905 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00131154 eigenvalues EBANDS = -1871.27143915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.07706472 eV energy without entropy = -104.07575318 energy(sigma->0) = -104.07662754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3219114E+03 (-0.3013694E+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] -14407.064125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793091 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400508.63245622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.58636905 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01378702 eigenvalues EBANDS = -2193.19792182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.98844883 eV energy without entropy = -426.00223585 energy(sigma->0) = -425.99304451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8465334E+01 (-0.8359333E+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] -14407.064125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793091 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400508.63245622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.58636905 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01573124 eigenvalues EBANDS = -2201.66519973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.45378251 eV energy without entropy = -434.46951376 energy(sigma->0) = -434.45902626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2873823E+00 (-0.2865736E+00) number of electron 674.0000014 magnetization 69.8150444 augmentation part 188.6875183 magnetization 54.3950904 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14407.064125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10206E+02 rms(broyden)= 0.10206E+02 rms(prec ) = 0.10272E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793091 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400508.63245622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.58636905 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01565509 eigenvalues EBANDS = -2201.95250586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.74116480 eV energy without entropy = -434.75681989 energy(sigma->0) = -434.74638316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.5459635E+02 (-0.1085276E+02) number of electron 674.0000015 magnetization 66.5906503 augmentation part 198.8218179 magnetization 48.6636958 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.365073 electrons x Angstroem Tr[quadrupol] -14396.485973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003899 eV added-field ion interaction 6.615058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69302E+01 rms(broyden)= 0.69299E+01 rms(prec ) = 0.72327E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0205 1.0205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.26333984 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399758.60847637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.73731843 PAW double counting = 52279.22343863 -50570.88213266 entropy T*S EENTRO = 0.00275954 eigenvalues EBANDS = -2821.62297985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.14481391 eV energy without entropy = -380.14757346 energy(sigma->0) = -380.14573376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) :-0.2899118E+03 (-0.3014878E+02) number of electron 674.0000014 magnetization 64.8592123 augmentation part 185.4921784 magnetization 43.6992821 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.025106 electrons x Angstroem Tr[quadrupol] -14414.647386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.738752 eV added-field ion interaction -106.047084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12859E+02 rms(broyden)= 0.12859E+02 rms(prec ) = 0.16609E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7310 1.2421 0.2200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.86634448 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400572.87067032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.23509418 PAW double counting = 57269.51935055 -55603.93386268 entropy T*S EENTRO = 0.00094210 eigenvalues EBANDS = -2127.61577836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.05666153 eV energy without entropy = -670.05760363 energy(sigma->0) = -670.05697556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) : 0.1492245E+03 (-0.1195294E+02) number of electron 674.0000016 magnetization 62.6484076 augmentation part 197.4175686 magnetization 49.0076596 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.678631 electrons x Angstroem Tr[quadrupol] -14412.370388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.395896 eV added-field ion interaction 132.510298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92678E+01 rms(broyden)= 0.92674E+01 rms(prec ) = 0.11055E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7055 1.5618 0.3958 0.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1485.76658328 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400145.98832911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.79322449 PAW double counting = 59604.07261140 -57965.91931297 entropy T*S EENTRO = -0.00734444 eigenvalues EBANDS = -2617.29153253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -520.83218135 eV energy without entropy = -520.82483691 energy(sigma->0) = -520.82973321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) : 0.1295440E+03 (-0.6173490E+01) number of electron 674.0000015 magnetization 60.7153660 augmentation part 202.6712116 magnetization 47.2607874 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.827435 electrons x Angstroem Tr[quadrupol] -14390.142794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020030 eV added-field ion interaction 24.868042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42840E+01 rms(broyden)= 0.42839E+01 rms(prec ) = 0.51325E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7292 1.7587 0.6040 0.4222 0.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.50019329 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399570.50710973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.00119096 PAW double counting = 61816.75902872 -60202.27856230 entropy T*S EENTRO = 0.00249187 eigenvalues EBANDS = -2934.50734416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.28819282 eV energy without entropy = -391.29068470 energy(sigma->0) = -391.28902345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10148 total energy-change (2. order) : 0.1019303E+02 (-0.3171060E+01) number of electron 674.0000015 magnetization 58.9650132 augmentation part 200.9166790 magnetization 41.9787136 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.913679 electrons x Angstroem Tr[quadrupol] -14403.646264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024423 eV added-field ion interaction -27.460033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29802E+01 rms(broyden)= 0.29794E+01 rms(prec ) = 0.38309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7074 1.9345 0.6600 0.4039 0.4039 0.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.16772525 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399975.05310962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90747554 PAW double counting = 61818.14398412 -60193.45978122 entropy T*S EENTRO = -0.00555256 eigenvalues EBANDS = -2479.53782056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.09516053 eV energy without entropy = -381.08960797 energy(sigma->0) = -381.09330968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10291 total energy-change (2. order) :-0.1958825E+02 (-0.1802442E+01) number of electron 674.0000016 magnetization 57.3053048 augmentation part 200.1192610 magnetization 42.6933666 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.875969 electrons x Angstroem Tr[quadrupol] -14411.907204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022448 eV added-field ion interaction 36.780964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48699E+01 rms(broyden)= 0.48697E+01 rms(prec ) = 0.65262E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6893 2.1890 0.7562 0.4202 0.4202 0.1384 0.2118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.41069676 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400134.45264383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.94277421 PAW double counting = 62358.68296009 -60736.10176982 entropy T*S EENTRO = 0.00589445 eigenvalues EBANDS = -2401.91323980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.68340943 eV energy without entropy = -400.68930387 energy(sigma->0) = -400.68537424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.2350273E+02 (-0.5680134E+00) number of electron 674.0000015 magnetization 56.7772652 augmentation part 200.6039910 magnetization 42.0600071 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.640504 electrons x Angstroem Tr[quadrupol] -14405.749845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012002 eV added-field ion interaction 23.071981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24927E+01 rms(broyden)= 0.24927E+01 rms(prec ) = 0.29745E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6449 1.9924 0.7268 0.7268 0.3561 0.3561 0.1377 0.2183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.71216005 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400029.75466525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.76412827 PAW double counting = 63072.27199103 -61457.38663696 entropy T*S EENTRO = -0.00662191 eigenvalues EBANDS = -2462.52295527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.18068152 eV energy without entropy = -377.17405962 energy(sigma->0) = -377.17847422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10059 total energy-change (2. order) : 0.2345504E+01 (-0.2126620E+00) number of electron 674.0000015 magnetization 55.9507257 augmentation part 200.8525001 magnetization 39.5149350 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.573083 electrons x Angstroem Tr[quadrupol] -14404.013612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009608 eV added-field ion interaction 15.513777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18102E+01 rms(broyden)= 0.18101E+01 rms(prec ) = 0.22258E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6009 2.0215 0.6665 0.6665 0.3864 0.3864 0.3331 0.1382 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.15634976 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399993.73483079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.71663165 PAW double counting = 62683.17696746 -61064.09321981 entropy T*S EENTRO = -0.00323396 eigenvalues EBANDS = -2493.79575997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.83517714 eV energy without entropy = -374.83194318 energy(sigma->0) = -374.83409916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10383 total energy-change (2. order) :-0.2302560E+01 (-0.1597299E+00) number of electron 674.0000015 magnetization 53.6477170 augmentation part 200.8855592 magnetization 38.1284039 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.459786 electrons x Angstroem Tr[quadrupol] -14401.741939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006185 eV added-field ion interaction 9.703064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12061E+01 rms(broyden)= 0.12060E+01 rms(prec ) = 0.12642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6574 2.1562 0.8920 0.8920 0.6422 0.3514 0.3514 0.1381 0.2915 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.34906051 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399946.36217353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.05175594 PAW double counting = 62645.12486801 -61025.37943302 entropy T*S EENTRO = -0.01319962 eigenvalues EBANDS = -2535.65053431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.13773749 eV energy without entropy = -377.12453787 energy(sigma->0) = -377.13333762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10544 total energy-change (2. order) :-0.5710694E+01 (-0.1501790E+00) number of electron 674.0000015 magnetization 51.3119714 augmentation part 201.0126814 magnetization 35.5776900 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.449708 electrons x Angstroem Tr[quadrupol] -14399.044636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005917 eV added-field ion interaction 12.173920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16971E+01 rms(broyden)= 0.16970E+01 rms(prec ) = 0.21577E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6527 2.1617 0.9972 0.9972 0.5146 0.5146 0.3785 0.3785 0.1380 0.2233 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.82018490 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399905.11164890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.83822259 PAW double counting = 62887.19986367 -61269.59700279 entropy T*S EENTRO = -0.00611159 eigenvalues EBANDS = -2579.73385765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84843124 eV energy without entropy = -382.84231965 energy(sigma->0) = -382.84639405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10433 total energy-change (2. order) :-0.2184390E+01 (-0.9623164E-01) number of electron 674.0000015 magnetization 49.5380746 augmentation part 200.6639124 magnetization 34.7058272 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.508148 electrons x Angstroem Tr[quadrupol] -14399.958271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007554 eV added-field ion interaction 12.239798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17421E+01 rms(broyden)= 0.17421E+01 rms(prec ) = 0.22173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6397 1.9530 1.2665 0.9737 0.6001 0.6001 0.3597 0.3597 0.3492 0.1381 0.2376 0.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.88442432 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399952.59935331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.24817171 PAW double counting = 62935.73061010 -61317.44897602 entropy T*S EENTRO = -0.01831763 eigenvalues EBANDS = -2534.57129924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.03282154 eV energy without entropy = -385.01450391 energy(sigma->0) = -385.02671567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) :-0.1364669E+01 (-0.5975147E-01) number of electron 674.0000015 magnetization 46.8858165 augmentation part 200.4460892 magnetization 31.5495841 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.450089 electrons x Angstroem Tr[quadrupol] -14401.532499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005927 eV added-field ion interaction 13.527128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13311E+01 rms(broyden)= 0.13311E+01 rms(prec ) = 0.17139E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6725 1.8506 1.8506 0.9777 0.6175 0.6175 0.6614 0.3520 0.3520 0.1381 0.2485 0.2019 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.17338223 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400000.72958687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.17563878 PAW double counting = 62814.05780449 -61193.77261939 entropy T*S EENTRO = -0.01290982 eigenvalues EBANDS = -2490.03111856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.39749062 eV energy without entropy = -386.38458080 energy(sigma->0) = -386.39318735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11243 total energy-change (2. order) :-0.3235042E+01 (-0.1057550E+00) number of electron 674.0000015 magnetization 44.4087170 augmentation part 200.2652713 magnetization 29.9444766 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.531412 electrons x Angstroem Tr[quadrupol] -14403.097617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008262 eV added-field ion interaction 14.385707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84632E+00 rms(broyden)= 0.84627E+00 rms(prec ) = 0.94552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6768 1.9698 1.9698 1.0279 0.6422 0.6422 0.7088 0.3584 0.3584 0.3210 0.1381 0.2589 0.2080 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.02962655 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400040.07816264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.52051007 PAW double counting = 62825.47894574 -61205.11290259 entropy T*S EENTRO = -0.01091687 eigenvalues EBANDS = -2452.20155150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.63253271 eV energy without entropy = -389.62161584 energy(sigma->0) = -389.62889375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11027 total energy-change (2. order) :-0.3449993E+01 (-0.7190515E-01) number of electron 674.0000015 magnetization 41.1590064 augmentation part 200.3260673 magnetization 27.4524545 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.644636 electrons x Angstroem Tr[quadrupol] -14404.184187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012157 eV added-field ion interaction 32.837614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61125E+00 rms(broyden)= 0.61121E+00 rms(prec ) = 0.63015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7128 2.1620 2.1620 0.9652 0.9652 0.6881 0.6881 0.5291 0.3582 0.3582 0.1381 0.3168 0.2411 0.2044 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.47763743 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400042.35572264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.83009607 PAW double counting = 62824.96734274 -61205.08654799 entropy T*S EENTRO = -0.01456455 eigenvalues EBANDS = -2468.64268526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.08252567 eV energy without entropy = -393.06796112 energy(sigma->0) = -393.07767082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11547 total energy-change (2. order) :-0.3962961E+01 (-0.1000838E+00) number of electron 674.0000015 magnetization 38.5262097 augmentation part 200.3778566 magnetization 26.0339865 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.674154 electrons x Angstroem Tr[quadrupol] -14404.334624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013296 eV added-field ion interaction 38.364114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58996E+00 rms(broyden)= 0.58996E+00 rms(prec ) = 0.62499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7218 2.4100 2.1628 1.0516 1.0516 0.6984 0.6984 0.4928 0.4928 0.3559 0.3559 0.1381 0.2676 0.2478 0.2068 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.00299923 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400033.54738504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.09643202 PAW double counting = 62740.93742762 -61120.85194039 entropy T*S EENTRO = -0.01557209 eigenvalues EBANDS = -2484.40936620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.04548631 eV energy without entropy = -397.02991422 energy(sigma->0) = -397.04029561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11316 total energy-change (2. order) :-0.2584788E+01 (-0.6447137E-01) number of electron 674.0000015 magnetization 34.0980733 augmentation part 200.3699278 magnetization 22.5677351 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.642709 electrons x Angstroem Tr[quadrupol] -14404.326369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012085 eV added-field ion interaction 34.657110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53182E+00 rms(broyden)= 0.53181E+00 rms(prec ) = 0.55133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7602 2.8282 2.2858 1.1485 1.1485 0.6656 0.6656 0.6952 0.6952 0.3563 0.3563 0.1381 0.3045 0.2541 0.2010 0.2065 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.29720585 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400033.04830207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.26621733 PAW double counting = 62683.99194458 -61063.66304022 entropy T*S EENTRO = -0.01810086 eigenvalues EBANDS = -2482.19811708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.63027394 eV energy without entropy = -399.61217308 energy(sigma->0) = -399.62424032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12495 total energy-change (2. order) :-0.4543279E+01 (-0.1587192E+00) number of electron 674.0000015 magnetization 28.3644886 augmentation part 200.2344909 magnetization 18.5228209 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.576009 electrons x Angstroem Tr[quadrupol] -14404.896020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009707 eV added-field ion interaction 25.904594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52135E+00 rms(broyden)= 0.52133E+00 rms(prec ) = 0.54592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8173 3.7744 2.3328 1.2399 1.2399 0.7923 0.7923 0.6687 0.6687 0.3564 0.3564 0.3975 0.1381 0.2890 0.2434 0.2057 0.2057 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.54706867 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400048.34400016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.96445021 PAW double counting = 62587.62945186 -60966.64304585 entropy T*S EENTRO = -0.01356222 eigenvalues EBANDS = -2460.05583398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.17355294 eV energy without entropy = -404.15999072 energy(sigma->0) = -404.16903220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12984 total energy-change (2. order) :-0.4383108E+01 (-0.2056888E+00) number of electron 674.0000015 magnetization 21.8638487 augmentation part 200.0737726 magnetization 14.1811785 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.444347 electrons x Angstroem Tr[quadrupol] -14405.759136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005776 eV added-field ion interaction 17.331886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47120E+00 rms(broyden)= 0.47119E+00 rms(prec ) = 0.48619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9299 5.8091 2.2560 1.3523 1.3523 0.9175 0.9175 0.6761 0.6761 0.4938 0.3567 0.3567 0.3250 0.1381 0.2574 0.2554 0.2061 0.1957 0.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.97829015 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400063.85429044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.70817679 PAW double counting = 62454.91584409 -60833.08929986 entropy T*S EENTRO = -0.02458745 eigenvalues EBANDS = -2437.93271255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.55666075 eV energy without entropy = -408.53207331 energy(sigma->0) = -408.54846494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12951 total energy-change (2. order) :-0.2880150E+01 (-0.1785739E+00) number of electron 674.0000015 magnetization 19.1854671 augmentation part 199.9713121 magnetization 14.5337306 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.302562 electrons x Angstroem Tr[quadrupol] -14407.138711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002678 eV added-field ion interaction 10.898779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56963E+00 rms(broyden)= 0.56962E+00 rms(prec ) = 0.58901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9073 6.0929 2.2871 1.3849 1.3849 0.9204 0.9204 0.6770 0.6770 0.4785 0.3567 0.3567 0.3298 0.1381 0.2587 0.2587 0.2063 0.1963 0.1963 0.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.54828192 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400078.72556785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.58631422 PAW double counting = 62350.87679930 -60728.79882474 entropy T*S EENTRO = -0.02185179 eigenvalues EBANDS = -2417.64388023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.43681066 eV energy without entropy = -411.41495886 energy(sigma->0) = -411.42952673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11076 total energy-change (2. order) :-0.1182603E+01 (-0.2364671E-01) number of electron 674.0000015 magnetization 18.6955073 augmentation part 199.9392746 magnetization 15.1221619 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.235943 electrons x Angstroem Tr[quadrupol] -14407.714876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001629 eV added-field ion interaction 6.387156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54107E+00 rms(broyden)= 0.54107E+00 rms(prec ) = 0.55868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8796 6.1890 2.3030 1.3991 1.3991 0.9153 0.9153 0.6774 0.6774 0.4702 0.3567 0.3567 0.3250 0.1381 0.2567 0.2567 0.2063 0.1954 0.1954 0.1792 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.03770858 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400085.65794244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56009712 PAW double counting = 62295.24122139 -60672.93843849 entropy T*S EENTRO = -0.01770730 eigenvalues EBANDS = -2406.58627060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.61941320 eV energy without entropy = -412.60170590 energy(sigma->0) = -412.61351076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.3053237E+00 (-0.3061701E-02) number of electron 674.0000015 magnetization 16.9484196 augmentation part 199.9347814 magnetization 13.5596463 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.225704 electrons x Angstroem Tr[quadrupol] -14407.723512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001490 eV added-field ion interaction 4.763141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53350E+00 rms(broyden)= 0.53350E+00 rms(prec ) = 0.55167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 6.8476 2.3312 1.4499 1.4499 0.8874 0.8874 0.6818 0.6818 0.5950 0.5950 0.4855 0.3566 0.3566 0.3213 0.1381 0.2599 0.2521 0.2057 0.1964 0.1964 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.41383171 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400086.94400412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27774519 PAW double counting = 62284.57789214 -60662.22322114 entropy T*S EENTRO = -0.01583261 eigenvalues EBANDS = -2403.75306665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.92473694 eV energy without entropy = -412.90890433 energy(sigma->0) = -412.91945941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.5367920E+00 (-0.6819184E-02) number of electron 674.0000015 magnetization 8.5322508 augmentation part 199.9167471 magnetization 5.7889860 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.187931 electrons x Angstroem Tr[quadrupol] -14408.204918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001033 eV added-field ion interaction 3.405279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52502E+00 rms(broyden)= 0.52502E+00 rms(prec ) = 0.54643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 10.9334 2.2628 1.7589 1.7589 1.1407 1.1407 0.6771 0.6771 0.7758 0.7758 0.5749 0.3567 0.3567 0.3549 0.1381 0.3018 0.2566 0.2453 0.2060 0.1988 0.1923 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.05642722 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400091.96937157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78708176 PAW double counting = 62256.90291725 -60634.47001900 entropy T*S EENTRO = -0.00763945 eigenvalues EBANDS = -2397.50284364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46152892 eV energy without entropy = -413.45388947 energy(sigma->0) = -413.45898243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14287 total energy-change (2. order) :-0.5978409E+00 (-0.3997592E-01) number of electron 674.0000015 magnetization 7.0301973 augmentation part 199.9506749 magnetization 5.7872563 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.021103 electrons x Angstroem Tr[quadrupol] -14410.360209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.382378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41363E+00 rms(broyden)= 0.41362E+00 rms(prec ) = 0.45589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2343 13.5364 2.0811 1.9034 1.9034 1.1088 1.1088 0.6783 0.6783 0.7284 0.7092 0.7092 0.4805 0.3568 0.3568 0.3506 0.1381 0.2977 0.2512 0.2497 0.2058 0.1986 0.1927 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03454621 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400107.49516723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08342349 PAW double counting = 62169.16648037 -60546.75504962 entropy T*S EENTRO = 0.00682041 eigenvalues EBANDS = -2378.84234191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05936977 eV energy without entropy = -414.06619018 energy(sigma->0) = -414.06164324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11770 total energy-change (2. order) :-0.3635311E+00 (-0.8025320E-02) number of electron 674.0000015 magnetization 7.5842584 augmentation part 199.9322970 magnetization 6.5511955 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.009945 electrons x Angstroem Tr[quadrupol] -14410.711121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.180196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39689E+00 rms(broyden)= 0.39688E+00 rms(prec ) = 0.43647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 14.2364 2.0292 1.9303 1.9303 1.1291 1.1291 0.6790 0.6790 0.8036 0.8036 0.6644 0.5626 0.3568 0.3568 0.3629 0.1381 0.3022 0.2557 0.2483 0.2173 0.2061 0.1987 0.1925 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47198192 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400109.43910001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67203104 PAW double counting = 62210.07758949 -60588.01759628 entropy T*S EENTRO = 0.00462964 eigenvalues EBANDS = -2375.93435522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42290090 eV energy without entropy = -414.42753054 energy(sigma->0) = -414.42444412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11186 total energy-change (2. order) :-0.4953806E+00 (-0.5804148E-02) number of electron 674.0000015 magnetization 5.4154871 augmentation part 199.9061649 magnetization 4.2907318 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.011233 electrons x Angstroem Tr[quadrupol] -14410.498776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.203531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30577E+00 rms(broyden)= 0.30577E+00 rms(prec ) = 0.32603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 16.9709 2.0951 2.0951 1.9692 1.2790 1.2790 0.9688 0.9688 0.6784 0.6784 0.6292 0.6292 0.4794 0.3567 0.3567 0.3421 0.2986 0.1381 0.2520 0.2481 0.2059 0.1985 0.1925 0.1650 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44864586 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400104.44882704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11952977 PAW double counting = 62265.25211276 -60643.53673293 entropy T*S EENTRO = 0.00934662 eigenvalues EBANDS = -2380.50427512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91828155 eV energy without entropy = -414.92762817 energy(sigma->0) = -414.92139709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) :-0.7396485E+00 (-0.6149486E-02) number of electron 674.0000015 magnetization 2.1539946 augmentation part 199.9439424 magnetization 1.3076303 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.062784 electrons x Angstroem Tr[quadrupol] -14410.780594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -1.324968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23867E+00 rms(broyden)= 0.23867E+00 rms(prec ) = 0.26368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 20.8339 2.1328 2.1328 1.9682 1.4933 1.4933 1.0006 1.0006 0.6776 0.6776 0.6560 0.6560 0.5594 0.3567 0.3567 0.3644 0.3270 0.1381 0.2945 0.2500 0.2500 0.2058 0.1986 0.1926 0.1649 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32709750 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400090.38658658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09660059 PAW double counting = 62302.35327519 -60681.21400894 entropy T*S EENTRO = 0.00755016 eigenvalues EBANDS = -2392.58377651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65793007 eV energy without entropy = -415.66548023 energy(sigma->0) = -415.66044679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11361 total energy-change (2. order) :-0.2658887E+00 (-0.5831903E-02) number of electron 674.0000015 magnetization 1.9493845 augmentation part 200.0245030 magnetization 1.7393242 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.106508 electrons x Angstroem Tr[quadrupol] -14411.041242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000332 eV added-field ion interaction -2.247685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24778E+00 rms(broyden)= 0.24778E+00 rms(prec ) = 0.30505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4930 21.7732 2.3182 2.3182 1.9011 1.5497 1.5497 0.9563 0.9563 0.6777 0.6777 0.6995 0.6995 0.6137 0.3568 0.3568 0.4259 0.3448 0.1381 0.2997 0.2661 0.2537 0.2464 0.2059 0.1986 0.1926 0.1650 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40416364 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400070.50619213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50777314 PAW double counting = 62284.66756941 -60663.80446227 entropy T*S EENTRO = 0.00463837 eigenvalues EBANDS = -2410.93922746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92381876 eV energy without entropy = -415.92845713 energy(sigma->0) = -415.92536488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) :-0.6903048E-01 (-0.1604945E-02) number of electron 674.0000015 magnetization 2.0404660 augmentation part 200.0431969 magnetization 1.8656728 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.086286 electrons x Angstroem Tr[quadrupol] -14410.571495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction -1.820938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21119E+00 rms(broyden)= 0.21119E+00 rms(prec ) = 0.26312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4920 22.3242 2.4669 2.4669 1.8344 1.6031 1.6031 0.9230 0.9230 0.6789 0.6789 0.7711 0.7711 0.6151 0.3568 0.3568 0.4648 0.4648 0.3470 0.1381 0.3032 0.2544 0.2544 0.2448 0.2058 0.1987 0.1926 0.1649 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83102566 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400054.80614695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33730467 PAW double counting = 62299.88537713 -60679.16188550 entropy T*S EENTRO = 0.00417934 eigenvalues EBANDS = -2426.82462213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99284924 eV energy without entropy = -415.99702858 energy(sigma->0) = -415.99424235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) :-0.1370642E+00 (-0.1059669E-02) number of electron 674.0000015 magnetization 1.4774208 augmentation part 200.0532473 magnetization 1.2724024 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.057654 electrons x Angstroem Tr[quadrupol] -14409.985146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -1.216701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16746E+00 rms(broyden)= 0.16746E+00 rms(prec ) = 0.20278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 23.3771 2.6095 2.6095 1.6953 1.6953 1.6856 1.0092 1.0092 0.8129 0.8129 0.6791 0.6791 0.5966 0.5966 0.5182 0.3567 0.3567 0.3533 0.1381 0.3082 0.2898 0.2523 0.2487 0.2346 0.2059 0.1986 0.1926 0.1649 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43538259 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400039.23899621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13228800 PAW double counting = 62319.90128779 -60699.31036344 entropy T*S EENTRO = 0.00364604 eigenvalues EBANDS = -2442.79507673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12991343 eV energy without entropy = -416.13355947 energy(sigma->0) = -416.13112878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10711 total energy-change (2. order) :-0.1136401E+00 (-0.8819900E-03) number of electron 674.0000015 magnetization 0.9430413 augmentation part 200.0797196 magnetization 0.8448733 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.032389 electrons x Angstroem Tr[quadrupol] -14409.410598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -0.683526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14316E+00 rms(broyden)= 0.14316E+00 rms(prec ) = 0.16752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5001 23.8765 2.7064 2.7064 1.7616 1.7616 1.5733 1.0515 1.0515 0.8432 0.8432 0.6788 0.6788 0.6178 0.6178 0.5378 0.3567 0.3567 0.3592 0.1381 0.3219 0.3013 0.2524 0.2524 0.2436 0.2059 0.1986 0.1926 0.1649 0.1706 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96862411 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400020.54312011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91053998 PAW double counting = 62327.95115242 -60707.49603353 entropy T*S EENTRO = 0.00321509 eigenvalues EBANDS = -2461.77984997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24355349 eV energy without entropy = -416.24676858 energy(sigma->0) = -416.24462518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10571 total energy-change (2. order) :-0.8416311E-01 (-0.5938437E-03) number of electron 674.0000015 magnetization 0.9234329 augmentation part 200.1079534 magnetization 0.9347088 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.004398 electrons x Angstroem Tr[quadrupol] -14408.884572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.105936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11800E+00 rms(broyden)= 0.11800E+00 rms(prec ) = 0.14055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 23.8736 2.7760 2.7760 1.8381 1.8381 1.4863 1.0938 1.0938 0.8899 0.8899 0.6783 0.6783 0.6373 0.6373 0.5799 0.3567 0.3567 0.3624 0.3624 0.3407 0.1381 0.2984 0.2514 0.2514 0.2426 0.2058 0.1986 0.1926 0.1649 0.1708 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54624428 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -400003.52632195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73132542 PAW double counting = 62332.03108709 -60711.68812864 entropy T*S EENTRO = 0.00277728 eigenvalues EBANDS = -2479.16661861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32771660 eV energy without entropy = -416.33049388 energy(sigma->0) = -416.32864236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10545 total energy-change (2. order) :-0.7509183E-01 (-0.3785100E-03) number of electron 674.0000015 magnetization 1.1835321 augmentation part 200.1259011 magnetization 1.1929951 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.031928 electrons x Angstroem Tr[quadrupol] -14408.352201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.435870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10105E+00 rms(broyden)= 0.10105E+00 rms(prec ) = 0.12180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 23.7220 2.8377 2.8377 1.8591 1.8591 1.5791 1.1536 1.1536 0.9190 0.9190 0.6782 0.6782 0.7079 0.7079 0.5951 0.3567 0.3567 0.4749 0.4749 0.3544 0.1381 0.3110 0.2956 0.2513 0.2513 0.2423 0.2059 0.1986 0.1926 0.1707 0.1649 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.08802132 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399988.02081985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.60797204 PAW double counting = 62338.09320870 -60717.81682651 entropy T*S EENTRO = 0.00267671 eigenvalues EBANDS = -2496.09895936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40280843 eV energy without entropy = -416.40548513 energy(sigma->0) = -416.40370066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.8616167E-01 (-0.5418203E-03) number of electron 674.0000015 magnetization 1.1242616 augmentation part 200.1382533 magnetization 1.0630386 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.093322 electrons x Angstroem Tr[quadrupol] -14407.512328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000255 eV added-field ion interaction 4.753805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84770E-01 rms(broyden)= 0.84769E-01 rms(prec ) = 0.10372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 23.8380 2.8472 2.8472 1.9104 1.9104 1.9500 1.1894 1.1894 0.9848 0.9848 0.6785 0.6785 0.7828 0.7828 0.5882 0.5882 0.4945 0.3567 0.3567 0.3593 0.1381 0.3261 0.3063 0.2928 0.2512 0.2512 0.2418 0.2059 0.1986 0.1926 0.1707 0.1649 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.40573161 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399967.49170787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.49314246 PAW double counting = 62344.99380552 -60724.73403826 entropy T*S EENTRO = 0.00242399 eigenvalues EBANDS = -2519.90024608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48897010 eV energy without entropy = -416.49139409 energy(sigma->0) = -416.48977810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11960 total energy-change (2. order) :-0.8165724E-01 (-0.7134557E-03) number of electron 674.0000015 magnetization 0.8097389 augmentation part 200.1521746 magnetization 0.7201978 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.165279 electrons x Angstroem Tr[quadrupol] -14406.266939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000799 eV added-field ion interaction 7.433009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65145E-01 rms(broyden)= 0.65143E-01 rms(prec ) = 0.77406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4651 23.9536 3.4176 2.2948 2.2948 2.0690 2.0690 1.2515 1.2515 1.0053 1.0053 0.8416 0.8416 0.6786 0.6786 0.6111 0.6111 0.5386 0.3567 0.3567 0.4345 0.3653 0.1381 0.3226 0.3028 0.2798 0.2511 0.2511 0.2418 0.2059 0.1986 0.1926 0.1707 0.1649 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.08439072 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399937.28882047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.35811354 PAW double counting = 62344.24771080 -60723.94017937 entropy T*S EENTRO = 0.00215555 eigenvalues EBANDS = -2552.77591664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57062734 eV energy without entropy = -416.57278290 energy(sigma->0) = -416.57134586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12124 total energy-change (2. order) :-0.8139031E-01 (-0.7596423E-03) number of electron 674.0000015 magnetization 0.6824685 augmentation part 200.1669342 magnetization 0.6210646 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.223557 electrons x Angstroem Tr[quadrupol] -14405.097482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001462 eV added-field ion interaction 9.386896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54400E-01 rms(broyden)= 0.54398E-01 rms(prec ) = 0.59507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 23.9470 4.2639 2.3386 2.3386 2.0532 2.0532 1.3440 1.3440 0.9927 0.9927 0.9051 0.9051 0.6785 0.6785 0.6355 0.6355 0.5644 0.3567 0.3567 0.4689 0.3677 0.3341 0.1381 0.3061 0.2904 0.2529 0.2494 0.2426 0.2323 0.2059 0.1986 0.1926 0.1707 0.1649 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.03761531 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399908.20796178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20669573 PAW double counting = 62344.86595213 -60724.56028691 entropy T*S EENTRO = 0.00262379 eigenvalues EBANDS = -2583.73857444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65201765 eV energy without entropy = -416.65464144 energy(sigma->0) = -416.65289225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12131 total energy-change (2. order) :-0.6019233E-01 (-0.7727996E-03) number of electron 674.0000015 magnetization 0.6656246 augmentation part 200.1814412 magnetization 0.5939687 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.286324 electrons x Angstroem Tr[quadrupol] -14403.864729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002398 eV added-field ion interaction 11.168159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49545E-01 rms(broyden)= 0.49542E-01 rms(prec ) = 0.52931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 23.8686 5.1876 2.5956 2.5956 1.8876 1.8876 1.3521 1.3521 1.0020 1.0020 0.9131 0.6785 0.6785 0.7744 0.7744 0.6131 0.6131 0.5685 0.3567 0.3567 0.4278 0.3646 0.1381 0.3218 0.3022 0.2802 0.2511 0.2511 0.2417 0.2059 0.1986 0.1926 0.1649 0.1707 0.1668 0.1776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.81794182 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399879.29126458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09049415 PAW double counting = 62350.17763447 -60729.89661673 entropy T*S EENTRO = 0.00185460 eigenvalues EBANDS = -2614.35417223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71220998 eV energy without entropy = -416.71406458 energy(sigma->0) = -416.71282818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11726 total energy-change (2. order) :-0.4557021E-01 (-0.5560065E-03) number of electron 674.0000015 magnetization 0.5392212 augmentation part 200.1908383 magnetization 0.4467539 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.333308 electrons x Angstroem Tr[quadrupol] -14402.838562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003250 eV added-field ion interaction 12.006283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43862E-01 rms(broyden)= 0.43860E-01 rms(prec ) = 0.48034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4779 23.9114 5.7816 2.6847 2.6847 1.9072 1.9072 1.6118 1.1793 1.1793 1.0350 1.0350 0.6785 0.6785 0.8036 0.8036 0.6379 0.6379 0.5992 0.3567 0.3567 0.4627 0.3700 0.3460 0.1381 0.3130 0.2980 0.2723 0.2511 0.2511 0.2415 0.2059 0.1986 0.1926 0.1707 0.1649 0.1667 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.65521389 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399856.72705242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01350773 PAW double counting = 62355.32102908 -60735.05840705 entropy T*S EENTRO = 0.00243414 eigenvalues EBANDS = -2637.70642408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75778019 eV energy without entropy = -416.76021433 energy(sigma->0) = -416.75859157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.5937600E-01 (-0.2642246E-03) number of electron 674.0000015 magnetization 0.3651346 augmentation part 200.1919258 magnetization 0.2880036 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.341621 electrons x Angstroem Tr[quadrupol] -14402.468110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003414 eV added-field ion interaction 12.305743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36997E-01 rms(broyden)= 0.36997E-01 rms(prec ) = 0.40464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4834 24.0371 6.2890 2.6615 2.6615 2.1918 1.8889 1.8889 1.1212 1.1212 1.0693 1.0693 0.8612 0.8612 0.6785 0.6785 0.6474 0.6474 0.6339 0.3567 0.3567 0.4928 0.4419 0.3677 0.1381 0.3257 0.3056 0.2983 0.2670 0.2511 0.2511 0.2416 0.2059 0.1986 0.1926 0.1707 0.1649 0.1667 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.95450925 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399848.93513885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94711195 PAW double counting = 62356.16995085 -60735.91455869 entropy T*S EENTRO = 0.00254338 eigenvalues EBANDS = -2645.78349260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81715619 eV energy without entropy = -416.81969957 energy(sigma->0) = -416.81800399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11259 total energy-change (2. order) :-0.5433444E-01 (-0.2453155E-03) number of electron 674.0000015 magnetization 0.1146388 augmentation part 200.1903224 magnetization 0.0679815 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.337072 electrons x Angstroem Tr[quadrupol] -14402.298475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003324 eV added-field ion interaction 12.141894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29831E-01 rms(broyden)= 0.29831E-01 rms(prec ) = 0.32644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5208 24.2785 7.6064 2.8359 2.6102 2.6102 1.8573 1.8573 1.2897 1.2897 1.0195 1.0195 0.9095 0.9095 0.6785 0.6785 0.7730 0.6491 0.6491 0.5759 0.3567 0.3567 0.4691 0.3705 0.3557 0.1381 0.3194 0.3014 0.2813 0.2551 0.2505 0.2505 0.2414 0.2059 0.1986 0.1926 0.1707 0.1649 0.1666 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.79075131 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399845.66342355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88778838 PAW double counting = 62357.36567637 -60737.13512663 entropy T*S EENTRO = 0.00260694 eigenvalues EBANDS = -2648.86168197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87149063 eV energy without entropy = -416.87409757 energy(sigma->0) = -416.87235961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12276 total energy-change (2. order) :-0.8844321E-01 (-0.5893728E-03) number of electron 674.0000015 magnetization -0.0022573 augmentation part 200.1878532 magnetization -0.0055282 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.331544 electrons x Angstroem Tr[quadrupol] -14401.991064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003216 eV added-field ion interaction 11.942750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24138E-01 rms(broyden)= 0.24138E-01 rms(prec ) = 0.26952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 24.4227 8.5216 2.7896 2.7120 2.7120 1.8551 1.8551 1.4071 1.4071 1.0478 1.0478 0.9032 0.9032 0.6785 0.6785 0.7865 0.6380 0.6380 0.5944 0.5713 0.3567 0.3567 0.4474 0.3766 0.3438 0.1381 0.3159 0.3009 0.2781 0.2516 0.2516 0.2416 0.2474 0.2059 0.1986 0.1926 0.1707 0.1649 0.1666 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.59171503 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399839.56384967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79125546 PAW double counting = 62358.49000638 -60738.29256954 entropy T*S EENTRO = 0.00268010 eigenvalues EBANDS = -2654.72109014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95993385 eV energy without entropy = -416.96261395 energy(sigma->0) = -416.96082722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11583 total energy-change (2. order) :-0.5923101E-01 (-0.2349342E-03) number of electron 674.0000015 magnetization -0.0660759 augmentation part 200.1852284 magnetization -0.0475696 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.322762 electrons x Angstroem Tr[quadrupol] -14401.877475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003048 eV added-field ion interaction 11.626430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19620E-01 rms(broyden)= 0.19620E-01 rms(prec ) = 0.22952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5459 24.5253 9.2000 3.0741 3.0741 2.3897 1.8746 1.8746 1.5294 1.3708 1.0827 1.0827 0.9116 0.9116 0.8695 0.8695 0.6785 0.6785 0.6310 0.6310 0.5876 0.3567 0.3567 0.4671 0.3882 0.3632 0.1381 0.3249 0.3093 0.3004 0.2753 0.2511 0.2511 0.2414 0.2464 0.2059 0.1986 0.1926 0.1707 0.1649 0.1666 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.27556290 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399837.65550424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73123156 PAW double counting = 62357.69659041 -60737.50430044 entropy T*S EENTRO = 0.00258665 eigenvalues EBANDS = -2656.30725024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01916486 eV energy without entropy = -417.02175151 energy(sigma->0) = -417.02002708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11521 total energy-change (2. order) :-0.4368012E-01 (-0.1590026E-03) number of electron 674.0000015 magnetization -0.0846610 augmentation part 200.1793613 magnetization -0.0520933 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.299934 electrons x Angstroem Tr[quadrupol] -14401.989582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002632 eV added-field ion interaction 10.804109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15445E-01 rms(broyden)= 0.15444E-01 rms(prec ) = 0.19226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5636 24.5830 9.9125 3.2765 3.2765 2.2459 2.2459 1.8529 1.8529 1.1623 1.0995 1.0995 0.9720 0.9720 0.9043 0.9043 0.6785 0.6785 0.6483 0.6483 0.5794 0.5794 0.3567 0.3567 0.4656 0.3740 0.3552 0.1381 0.3199 0.3048 0.2987 0.2739 0.2512 0.2512 0.2413 0.2453 0.2059 0.1986 0.1926 0.1707 0.1649 0.1666 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.45365823 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399841.20560684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69557642 PAW double counting = 62355.50785974 -60735.30623988 entropy T*S EENTRO = 0.00245117 eigenvalues EBANDS = -2651.95246235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06284498 eV energy without entropy = -417.06529615 energy(sigma->0) = -417.06366203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10999 total energy-change (2. order) :-0.2571690E-01 (-0.6432659E-04) number of electron 674.0000015 magnetization -0.0696363 augmentation part 200.1752340 magnetization -0.0336888 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.283548 electrons x Angstroem Tr[quadrupol] -14402.107661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002352 eV added-field ion interaction 10.213870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12192E-01 rms(broyden)= 0.12192E-01 rms(prec ) = 0.15094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5713 24.5935 10.4501 3.4177 3.4177 2.4635 2.4635 1.8368 1.8368 1.1390 1.1390 1.1919 0.9824 0.9824 0.9219 0.9219 0.6785 0.6785 0.6527 0.6527 0.6298 0.6298 0.3567 0.3567 0.4752 0.3904 0.3746 0.1381 0.3464 0.3214 0.3025 0.2951 0.2734 0.2512 0.2512 0.2414 0.2450 0.2059 0.1986 0.1926 0.1707 0.1649 0.1666 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.86369840 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399844.62246187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67906398 PAW double counting = 62352.93324971 -60732.71015982 entropy T*S EENTRO = 0.00242160 eigenvalues EBANDS = -2647.97629240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08856188 eV energy without entropy = -417.09098347 energy(sigma->0) = -417.08936907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11245 total energy-change (2. order) :-0.2587596E-01 (-0.5458104E-04) number of electron 674.0000015 magnetization -0.0466853 augmentation part 200.1714960 magnetization -0.0160919 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.267399 electrons x Angstroem Tr[quadrupol] -14402.278898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002092 eV added-field ion interaction 10.429951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96844E-02 rms(broyden)= 0.96838E-02 rms(prec ) = 0.11544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5713 24.5693 10.7438 3.5528 3.5528 2.6030 2.6030 1.8425 1.8425 1.2686 1.1909 1.1909 1.0151 1.0151 0.8636 0.8636 0.6785 0.6785 0.7146 0.7146 0.6550 0.6550 0.5279 0.3567 0.3567 0.4556 0.3800 0.3591 0.1381 0.3262 0.3097 0.3018 0.2059 0.1986 0.1926 0.2841 0.2708 0.2512 0.2512 0.2413 0.2452 0.1707 0.1649 0.1666 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.08004059 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399848.45209297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66550814 PAW double counting = 62350.86538291 -60730.61917875 entropy T*S EENTRO = 0.00241919 eigenvalues EBANDS = -2644.39843549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11443784 eV energy without entropy = -417.11685703 energy(sigma->0) = -417.11524424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) :-0.1573519E-01 (-0.2693879E-04) number of electron 674.0000015 magnetization -0.0275549 augmentation part 200.1695313 magnetization -0.0048316 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.255491 electrons x Angstroem Tr[quadrupol] -14402.411524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001910 eV added-field ion interaction 10.727781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76905E-02 rms(broyden)= 0.76900E-02 rms(prec ) = 0.94889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5769 24.4933 11.0942 2.9920 2.6168 2.6168 1.8310 1.8310 1.3143 1.3143 1.0772 1.0772 0.8159 0.8159 0.6647 0.6647 0.6511 0.5615 0.5615 0.4835 0.3890 0.3890 0.4130 0.3703 0.3484 0.1682 0.1650 0.1666 0.1707 0.1857 0.1906 0.1957 0.3090 0.3090 0.2978 0.2755 0.2652 0.2503 0.2503 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.37805212 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399851.19346243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65922854 PAW double counting = 62349.68229290 -60729.41994545 entropy T*S EENTRO = 0.00243814 eigenvalues EBANDS = -2641.98069537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13017303 eV energy without entropy = -417.13261117 energy(sigma->0) = -417.13098574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.8727789E-02 (-0.1417493E-04) number of electron 674.0000015 magnetization -0.0188985 augmentation part 200.1695064 magnetization -0.0051338 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.251293 electrons x Angstroem Tr[quadrupol] -14402.421860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001847 eV added-field ion interaction 10.551526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60775E-02 rms(broyden)= 0.60772E-02 rms(prec ) = 0.87740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5843 24.4658 11.6209 3.0464 2.7068 2.7068 1.8268 1.8268 1.5325 1.5325 1.1411 1.1411 0.8087 0.8087 0.7102 0.7102 0.6585 0.6585 0.5284 0.5284 0.3835 0.3835 0.4589 0.3887 0.3671 0.3395 0.1649 0.1678 0.1666 0.1707 0.1917 0.1917 0.1949 0.3142 0.3032 0.2999 0.2736 0.2484 0.2484 0.2508 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.20185907 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399851.67049104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65636476 PAW double counting = 62347.43709169 -60727.14748618 entropy T*S EENTRO = 0.00253558 eigenvalues EBANDS = -2641.36069324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13890082 eV energy without entropy = -417.14143640 energy(sigma->0) = -417.13974601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9100 total energy-change (2. order) :-0.4310207E-02 (-0.8687725E-05) number of electron 674.0000015 magnetization -0.0084261 augmentation part 200.1697679 magnetization 0.0000902 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.246791 electrons x Angstroem Tr[quadrupol] -14402.492427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001782 eV added-field ion interaction 11.098809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47735E-02 rms(broyden)= 0.47733E-02 rms(prec ) = 0.67582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5836 24.4330 11.9685 3.2614 2.7488 2.7488 1.8171 1.8171 1.7156 1.7156 1.1459 1.1459 0.8149 0.8149 0.7906 0.7906 0.6443 0.6443 0.5368 0.5368 0.3729 0.3729 0.4749 0.4448 0.3789 0.3578 0.1648 0.1707 0.1666 0.1674 0.1974 0.1974 0.1916 0.3317 0.3074 0.3074 0.2981 0.2727 0.2549 0.2549 0.2438 0.2438 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.74920796 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399852.70567614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65501694 PAW double counting = 62348.24833690 -60727.96580114 entropy T*S EENTRO = 0.00257068 eigenvalues EBANDS = -2640.86878476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14321103 eV energy without entropy = -417.14578171 energy(sigma->0) = -417.14406792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8397 total energy-change (2. order) :-0.1994299E-02 (-0.5416034E-05) number of electron 674.0000015 magnetization -0.0022521 augmentation part 200.1698270 magnetization 0.0022309 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.243397 electrons x Angstroem Tr[quadrupol] -14402.410054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001733 eV added-field ion interaction 8.767558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32722E-02 rms(broyden)= 0.32720E-02 rms(prec ) = 0.43919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5717 24.4030 12.0876 3.5155 2.6399 2.6399 2.0390 1.8168 1.8168 1.6892 1.1307 1.1307 0.9223 0.8424 0.8424 0.8231 0.5995 0.5995 0.5738 0.5738 0.5433 0.4709 0.3648 0.3648 0.4023 0.3768 0.3562 0.1648 0.1666 0.1673 0.1707 0.1916 0.1984 0.2009 0.3209 0.3209 0.3011 0.3011 0.2731 0.2540 0.2540 0.2440 0.2440 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.41800572 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399853.58697462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65521715 PAW double counting = 62348.76211063 -60728.48431310 entropy T*S EENTRO = 0.00256996 eigenvalues EBANDS = -2637.65373960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14520533 eV energy without entropy = -417.14777529 energy(sigma->0) = -417.14606198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7267 total energy-change (2. order) :-0.5676543E-03 (-0.1933861E-05) number of electron 674.0000015 magnetization -0.0022848 augmentation part 200.1701311 magnetization 0.0003547 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.241391 electrons x Angstroem Tr[quadrupol] -14402.440073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001705 eV added-field ion interaction 8.695306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20194E-02 rms(broyden)= 0.20192E-02 rms(prec ) = 0.25750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5637 24.4017 12.1486 3.6336 2.9010 2.3422 2.3422 1.8184 1.8184 1.3663 1.3663 1.1077 1.1077 0.8656 0.8656 0.7504 0.6326 0.6326 0.6590 0.6590 0.5425 0.5425 0.4661 0.3666 0.3666 0.3905 0.3689 0.3481 0.1648 0.1707 0.1673 0.1666 0.1915 0.1981 0.1981 0.3150 0.3060 0.3060 0.2943 0.2727 0.2542 0.2542 0.2436 0.2436 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.34578227 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399854.30898114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65567780 PAW double counting = 62348.86498482 -60728.58834860 entropy T*S EENTRO = 0.00256799 eigenvalues EBANDS = -2636.85937463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14577298 eV energy without entropy = -417.14834097 energy(sigma->0) = -417.14662898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6423 total energy-change (2. order) :-0.1696394E-03 (-0.7315461E-06) number of electron 674.0000015 magnetization -0.0062379 augmentation part 200.1702049 magnetization -0.0037067 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.240525 electrons x Angstroem Tr[quadrupol] -14402.454961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001693 eV added-field ion interaction 8.664101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16119E-02 rms(broyden)= 0.16117E-02 rms(prec ) = 0.20648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 20.8896 10.8446 3.1167 2.3465 2.1388 1.6498 1.6498 1.9177 1.6247 1.0701 0.8248 0.8248 0.7295 0.7295 0.7698 0.6422 0.5898 0.5292 0.4463 0.4105 0.3945 0.3719 0.3719 0.1365 0.3372 0.1956 0.1904 0.1708 0.1645 0.1667 0.1674 0.3152 0.3016 0.2926 0.2870 0.2734 0.2522 0.2416 0.2484 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.31458967 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399854.64013837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65582203 PAW double counting = 62348.71825653 -60728.44025537 entropy T*S EENTRO = 0.00256442 eigenvalues EBANDS = -2636.49870006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14594262 eV energy without entropy = -417.14850704 energy(sigma->0) = -417.14679743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6528 total energy-change (2. order) : 0.8458232E-04 (-0.6410105E-06) number of electron 674.0000015 magnetization -0.0029339 augmentation part 200.1702799 magnetization 0.0005599 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.239241 electrons x Angstroem Tr[quadrupol] -14402.515603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001674 eV added-field ion interaction 9.331666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94298E-03 rms(broyden)= 0.94267E-03 rms(prec ) = 0.10748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 20.9258 11.0842 3.2845 2.2674 2.2674 1.6853 1.6853 1.7131 1.7131 1.1684 0.8672 0.8437 0.8437 0.7549 0.7549 0.6755 0.5910 0.5287 0.5140 0.4629 0.3935 0.3935 0.3836 0.1365 0.3499 0.1955 0.1902 0.1708 0.1645 0.1667 0.1674 0.3272 0.3150 0.2986 0.2895 0.2735 0.2781 0.2525 0.2415 0.2483 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.98217267 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399855.19951991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65689279 PAW double counting = 62348.56999069 -60728.29096416 entropy T*S EENTRO = 0.00257922 eigenvalues EBANDS = -2636.60892786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14585804 eV energy without entropy = -417.14843725 energy(sigma->0) = -417.14671778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5352 total energy-change (2. order) :-0.1775733E-03 (-0.3516748E-06) number of electron 674.0000015 magnetization 0.0006187 augmentation part 200.1702024 magnetization 0.0031567 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.238759 electrons x Angstroem Tr[quadrupol] -14402.558846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001668 eV added-field ion interaction 10.025224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59038E-03 rms(broyden)= 0.58992E-03 rms(prec ) = 0.64938E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 21.0582 11.2718 3.3910 2.4037 2.1769 1.6692 1.6692 1.7100 1.7100 1.4862 1.0206 0.7562 0.7562 0.8097 0.7780 0.7780 0.6080 0.5912 0.5237 0.5237 0.4259 0.1307 0.3859 0.3751 0.3751 0.3467 0.1944 0.1904 0.1706 0.1645 0.1667 0.1671 0.3177 0.3177 0.2969 0.2914 0.2732 0.2732 0.2526 0.2414 0.2484 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.67573758 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399855.38729295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65731288 PAW double counting = 62348.55553409 -60728.27537114 entropy T*S EENTRO = 0.00256887 eigenvalues EBANDS = -2637.11644345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14603561 eV energy without entropy = -417.14860448 energy(sigma->0) = -417.14689190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5047 total energy-change (2. order) :-0.1646209E-03 (-0.3184430E-06) number of electron 674.0000015 magnetization 0.0001976 augmentation part 200.1701205 magnetization 0.0017250 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.238265 electrons x Angstroem Tr[quadrupol] -14402.602796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001661 eV added-field ion interaction 10.715360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42232E-03 rms(broyden)= 0.42170E-03 rms(prec ) = 0.47889E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 21.1663 11.3840 3.4806 2.6260 2.0186 1.9740 1.9740 1.6037 1.6037 1.5435 1.0963 0.9581 0.7457 0.7457 0.7736 0.7736 0.6284 0.5998 0.5998 0.5853 0.1260 0.4159 0.4159 0.3828 0.3702 0.3702 0.1938 0.1903 0.1706 0.1645 0.1667 0.1670 0.3459 0.3164 0.3164 0.2969 0.2899 0.2737 0.2708 0.2526 0.2414 0.2484 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.36588038 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399855.60044232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65770705 PAW double counting = 62348.62075141 -60728.34016649 entropy T*S EENTRO = 0.00256919 eigenvalues EBANDS = -2637.59441798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14620023 eV energy without entropy = -417.14876942 energy(sigma->0) = -417.14705663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4719 total energy-change (2. order) :-0.1821829E-03 (-0.2755857E-06) number of electron 674.0000015 magnetization -0.0006806 augmentation part 200.1701193 magnetization 0.0007236 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.237849 electrons x Angstroem Tr[quadrupol] -14402.643680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001655 eV added-field ion interaction 11.406326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35171E-03 rms(broyden)= 0.35099E-03 rms(prec ) = 0.38357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 21.1640 11.4265 3.5536 2.7218 2.0636 2.0636 2.0120 1.5796 1.5796 1.6161 1.1979 1.0166 0.7451 0.7451 0.7622 0.7332 0.7332 0.6206 0.5937 0.5538 0.4830 0.4462 0.1294 0.3889 0.3732 0.3732 0.1906 0.1939 0.1706 0.1645 0.1668 0.1667 0.3550 0.3375 0.3198 0.3093 0.2968 0.2901 0.2742 0.2688 0.2414 0.2520 0.2484 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.05685232 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399855.73453025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65760211 PAW double counting = 62348.68588469 -60728.40550490 entropy T*S EENTRO = 0.00257158 eigenvalues EBANDS = -2638.15117649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14638241 eV energy without entropy = -417.14895400 energy(sigma->0) = -417.14723961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3729 total energy-change (2. order) :-0.1310636E-03 (-0.1420887E-06) number of electron 674.0000015 magnetization -0.0004889 augmentation part 200.1701464 magnetization 0.0009329 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.237625 electrons x Angstroem Tr[quadrupol] -14402.680708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001652 eV added-field ion interaction 12.104558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32698E-03 rms(broyden)= 0.32622E-03 rms(prec ) = 0.38627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 15.9778 11.2027 2.6867 2.6867 2.3494 2.2519 1.8922 1.3122 1.0966 1.0966 1.0234 1.0234 0.7549 0.7549 0.6718 0.5604 0.5508 0.5508 0.4798 0.1355 0.4104 0.1702 0.1645 0.1665 0.1665 0.1985 0.3805 0.3523 0.3523 0.3292 0.3150 0.3150 0.2980 0.2383 0.2449 0.2492 0.2600 0.2600 0.2833 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.75508685 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399855.77533778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65744075 PAW double counting = 62348.71647154 -60728.43633901 entropy T*S EENTRO = 0.00256935 eigenvalues EBANDS = -2638.80832371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14651348 eV energy without entropy = -417.14908283 energy(sigma->0) = -417.14736993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3739 total energy-change (2. order) :-0.1263114E-03 (-0.1273314E-06) number of electron 674.0000015 magnetization -0.0002698 augmentation part 200.1701548 magnetization 0.0009116 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.237446 electrons x Angstroem Tr[quadrupol] -14402.717419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001649 eV added-field ion interaction 12.803889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27815E-03 rms(broyden)= 0.27726E-03 rms(prec ) = 0.33399E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 16.0036 11.2116 3.0969 2.6247 2.3970 2.3970 1.9096 1.3450 1.2459 1.0734 1.0734 1.0703 0.7757 0.7355 0.6799 0.6417 0.5851 0.5474 0.4938 0.1360 0.4314 0.1702 0.1645 0.1665 0.1665 0.1983 0.3928 0.3725 0.3538 0.3477 0.3250 0.3155 0.3155 0.2970 0.2382 0.2448 0.2492 0.2577 0.2577 0.2782 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.45442012 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399855.82114691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65740171 PAW double counting = 62348.73846793 -60728.45848855 entropy T*S EENTRO = 0.00257021 eigenvalues EBANDS = -2639.46178282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14663979 eV energy without entropy = -417.14921000 energy(sigma->0) = -417.14749653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) :-0.9048984E-04 (-0.9665784E-07) number of electron 674.0000015 magnetization 0.0001486 augmentation part 200.1701482 magnetization 0.0011255 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.237112 electrons x Angstroem Tr[quadrupol] -14402.791685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001645 eV added-field ion interaction 14.200827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24737E-03 rms(broyden)= 0.24637E-03 rms(prec ) = 0.30809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 16.0225 11.2160 3.7648 2.5132 2.5132 2.3892 1.8992 1.6047 1.2926 1.1008 1.1008 1.0495 0.8159 0.7293 0.7293 0.6783 0.5712 0.5172 0.5172 0.1368 0.4318 0.4318 0.1983 0.1644 0.1702 0.1666 0.1666 0.3894 0.3735 0.3539 0.3453 0.3204 0.3204 0.3168 0.2970 0.2382 0.2449 0.2492 0.2519 0.2594 0.2784 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.85136321 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399855.90232302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65741800 PAW double counting = 62348.74739566 -60728.46748362 entropy T*S EENTRO = 0.00256952 eigenvalues EBANDS = -2640.77758857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14673028 eV energy without entropy = -417.14929980 energy(sigma->0) = -417.14758679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3929 total energy-change (2. order) :-0.8200670E-04 (-0.1259054E-06) number of electron 674.0000015 magnetization -0.0011857 augmentation part 200.1701337 magnetization -0.0005264 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.236808 electrons x Angstroem Tr[quadrupol] -14402.865897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001641 eV added-field ion interaction 15.595681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16443E-03 rms(broyden)= 0.16291E-03 rms(prec ) = 0.18971E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 16.1707 11.1888 4.2823 2.6111 2.6111 2.3841 1.9532 1.8976 1.2938 1.0150 1.0150 1.0504 1.0504 0.8422 0.7348 0.6450 0.6450 0.6118 0.5366 0.5366 0.1367 0.4352 0.1702 0.1644 0.1666 0.1666 0.1977 0.3927 0.3799 0.3515 0.3515 0.3486 0.3189 0.3091 0.3091 0.2361 0.2448 0.2491 0.2500 0.2592 0.2786 0.2717 0.2957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.24622177 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399855.99357692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65753881 PAW double counting = 62348.74825778 -60728.46833804 entropy T*S EENTRO = 0.00257072 eigenvalues EBANDS = -2642.08140493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14681229 eV energy without entropy = -417.14938300 energy(sigma->0) = -417.14766919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3364 total energy-change (2. order) :-0.8980258E-04 (-0.6432165E-07) number of electron 674.0000015 magnetization -0.0011158 augmentation part 200.1701508 magnetization -0.0003182 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.236653 electrons x Angstroem Tr[quadrupol] -14402.938254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001638 eV added-field ion interaction 16.997628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14708E-03 rms(broyden)= 0.14538E-03 rms(prec ) = 0.15236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 16.2054 11.1910 4.8642 2.9303 2.4893 2.2405 2.0419 1.8990 1.3536 1.0570 1.0570 1.2167 1.0853 0.8253 0.7436 0.6723 0.6723 0.6024 0.5291 0.5236 0.5236 0.1259 0.4184 0.1974 0.1703 0.1645 0.1665 0.1665 0.3944 0.3798 0.3506 0.3506 0.3485 0.2351 0.2592 0.2448 0.2479 0.2501 0.2722 0.2778 0.3189 0.3084 0.2994 0.2951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.64817022 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399856.03383532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65750101 PAW double counting = 62348.71094072 -60728.43103597 entropy T*S EENTRO = 0.00257185 eigenvalues EBANDS = -2643.44313312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14690209 eV energy without entropy = -417.14947393 energy(sigma->0) = -417.14775937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2870 total energy-change (2. order) :-0.5325492E-04 (-0.2846672E-07) number of electron 674.0000015 magnetization 0.0016260 augmentation part 200.1701636 magnetization 0.0022718 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.236977 electrons x Angstroem Tr[quadrupol] -14402.544118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001643 eV added-field ion interaction 9.243346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37196E-03 rms(broyden)= 0.37127E-03 rms(prec ) = 0.53279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1428 11.3858 4.9579 3.6095 2.7466 2.5106 1.9713 1.8019 1.6963 1.4811 1.0951 1.0520 1.0520 0.8153 0.6998 0.6998 0.6346 0.6346 0.0381 0.5207 0.5207 0.4591 0.4046 0.4046 0.1835 0.1700 0.1661 0.1668 0.3753 0.3505 0.3367 0.3222 0.3222 0.3036 0.2944 0.2761 0.2725 0.2374 0.2501 0.2484 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.89388384 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399856.05425688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65752445 PAW double counting = 62348.70340425 -60728.42355718 entropy T*S EENTRO = 0.00257172 eigenvalues EBANDS = -2635.66844407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14695534 eV energy without entropy = -417.14952706 energy(sigma->0) = -417.14781258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2498 total energy-change (2. order) : 0.9081297E-05 (-0.7225627E-08) number of electron 674.0000015 magnetization 0.0016260 augmentation part 200.1701636 magnetization 0.0022718 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.237055 electrons x Angstroem Tr[quadrupol] -14402.328656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001644 eV added-field ion interaction 5.002672 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.65320891 Ewald energy TEWEN = 350033.79128521 -Hartree energ DENC = -399856.05717645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65766328 PAW double counting = 62348.73207957 -60728.45219728 entropy T*S EENTRO = 0.00257034 eigenvalues EBANDS = -2631.42501317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14694626 eV energy without entropy = -417.14951660 energy(sigma->0) = -417.14780304 -------------------------------------------------------------------------------------------------------- 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 -74.0153 2 -74.0140 3 -74.0160 4 -74.0123 5 -74.0107 6 -73.9948 7 -74.0128 8 -74.0104 9 -73.9960 10 -74.0112 11 -74.0131 12 -74.0120 13 -73.9955 14 -74.0100 15 -74.0104 16 -73.9954 17 -74.5177 18 -74.5103 19 -74.5177 20 -74.5009 21 -74.5160 22 -74.5018 23 -74.5117 24 -74.4814 25 -74.5169 26 -74.5193 27 -74.5032 28 -74.4886 29 -74.5319 30 -74.5268 31 -74.4844 32 -74.5277 33 -74.4813 34 -74.4729 35 -74.4943 36 -74.4853 37 -74.4830 38 -74.4883 39 -74.4890 40 -74.4829 41 -74.4833 42 -74.4923 43 -74.4895 44 -74.4885 45 -74.4869 46 -74.4924 47 -74.4890 48 -74.4807 49 -74.0273 50 -73.9589 51 -74.2964 52 -73.9665 53 -73.9613 54 -73.9808 55 -73.9556 56 -73.9962 57 -73.9599 58 -73.9610 59 -73.9766 60 -73.9904 61 -73.9899 62 -73.9745 63 -73.9970 64 -73.9894 65 -41.5443 66 -41.3258 67 -40.0602 68 -40.8084 69 -78.2160 70 -77.3449 71 -75.7658 72 -75.9849 73 -94.1374 E-fermi : -0.3210 XC(G=0): -5.1466 alpha+bet : -5.3764 Fermi energy: -0.3209642315 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2486 1.00000 2 -22.5748 1.00000 3 -21.6772 1.00000 4 -20.4903 1.00000 5 -10.4216 1.00000 6 -10.2044 1.00000 7 -9.9475 1.00000 8 -9.6883 1.00000 9 -8.5973 1.00000 10 -8.1186 1.00000 11 -8.1133 1.00000 12 -8.1116 1.00000 13 -8.1075 1.00000 14 -8.1014 1.00000 15 -8.1000 1.00000 16 -7.8126 1.00000 17 -7.4682 1.00000 18 -7.4156 1.00000 19 -7.2094 1.00000 20 -7.1776 1.00000 21 -7.1735 1.00000 22 -7.1244 1.00000 23 -7.0343 1.00000 24 -7.0323 1.00000 25 -7.0314 1.00000 26 -7.0268 1.00000 27 -7.0249 1.00000 28 -7.0230 1.00000 29 -7.0217 1.00000 30 -7.0196 1.00000 31 -6.8678 1.00000 32 -6.5726 1.00000 33 -6.5689 1.00000 34 -6.5630 1.00000 35 -6.2867 1.00000 36 -6.2793 1.00000 37 -6.2785 1.00000 38 -6.2708 1.00000 39 -6.2675 1.00000 40 -6.2651 1.00000 41 -6.2632 1.00000 42 -6.2602 1.00000 43 -6.2588 1.00000 44 -6.2579 1.00000 45 -6.2578 1.00000 46 -6.2554 1.00000 47 -6.2550 1.00000 48 -6.2525 1.00000 49 -6.2495 1.00000 50 -6.1955 1.00000 51 -6.1716 1.00000 52 -6.1693 1.00000 53 -6.1552 1.00000 54 -6.1238 1.00000 55 -6.1133 1.00000 56 -6.1084 1.00000 57 -6.1052 1.00000 58 -6.1022 1.00000 59 -6.0956 1.00000 60 -6.0308 1.00000 61 -5.9331 1.00000 62 -5.9104 1.00000 63 -5.9064 1.00000 64 -5.9055 1.00000 65 -5.9003 1.00000 66 -5.8913 1.00000 67 -5.8203 1.00000 68 -5.7870 1.00000 69 -5.7841 1.00000 70 -5.7798 1.00000 71 -5.7780 1.00000 72 -5.7766 1.00000 73 -5.7305 1.00000 74 -5.4425 1.00000 75 -5.4341 1.00000 76 -5.4322 1.00000 77 -5.4310 1.00000 78 -5.4294 1.00000 79 -5.4270 1.00000 80 -5.3742 1.00000 81 -5.3516 1.00000 82 -5.3466 1.00000 83 -5.2887 1.00000 84 -5.2814 1.00000 85 -5.2779 1.00000 86 -5.2776 1.00000 87 -5.2768 1.00000 88 -5.2576 1.00000 89 -5.2418 1.00000 90 -5.2408 1.00000 91 -5.2364 1.00000 92 -5.2334 1.00000 93 -5.2293 1.00000 94 -5.2263 1.00000 95 -4.9642 1.00000 96 -4.8483 1.00000 97 -4.8361 1.00000 98 -4.8334 1.00000 99 -4.8299 1.00000 100 -4.8240 1.00000 101 -4.7976 1.00000 102 -4.7778 1.00000 103 -4.7761 1.00000 104 -4.7702 1.00000 105 -4.7677 1.00000 106 -4.7658 1.00000 107 -4.7645 1.00000 108 -4.7636 1.00000 109 -4.7591 1.00000 110 -4.7589 1.00000 111 -4.7550 1.00000 112 -4.7518 1.00000 113 -4.7129 1.00000 114 -4.6276 1.00000 115 -4.6214 1.00000 116 -4.6175 1.00000 117 -4.6147 1.00000 118 -4.6129 1.00000 119 -4.5494 1.00000 120 -4.3620 1.00000 121 -4.3476 1.00000 122 -4.3387 1.00000 123 -4.3340 1.00000 124 -4.3293 1.00000 125 -4.3270 1.00000 126 -4.3234 1.00000 127 -4.3202 1.00000 128 -4.3160 1.00000 129 -4.2629 1.00000 130 -4.2341 1.00000 131 -4.2284 1.00000 132 -4.2150 1.00000 133 -4.1852 1.00000 134 -4.1799 1.00000 135 -4.1683 1.00000 136 -4.1666 1.00000 137 -4.1632 1.00000 138 -4.1620 1.00000 139 -4.1348 1.00000 140 -4.0281 1.00000 141 -4.0198 1.00000 142 -4.0156 1.00000 143 -4.0118 1.00000 144 -4.0094 1.00000 145 -4.0044 1.00000 146 -4.0013 1.00000 147 -3.9972 1.00000 148 -3.9781 1.00000 149 -3.8916 1.00000 150 -3.8895 1.00000 151 -3.7978 1.00000 152 -3.7942 1.00000 153 -3.7893 1.00000 154 -3.7876 1.00000 155 -3.7832 1.00000 156 -3.7661 1.00000 157 -3.7104 1.00000 158 -3.7032 1.00000 159 -3.6996 1.00000 160 -3.5572 1.00000 161 -3.5426 1.00000 162 -3.5421 1.00000 163 -3.5393 1.00000 164 -3.5366 1.00000 165 -3.5276 1.00000 166 -3.4669 1.00000 167 -3.4553 1.00000 168 -3.4504 1.00000 169 -3.4476 1.00000 170 -3.4365 1.00000 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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) -37.67611 E6 (eV) : -19.9063 E8 (eV) : -17.7698 % 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 385617.29179384836.71508************ -210.59109 356.53177 161.34932 Hartree395750.66247395149.33480************ -79.08213 231.84025 189.50302 E(xc) -2991.82592 -2992.58451 -3011.14479 -0.52408 0.46532 -0.17556 Local ************************799289.24146 260.95164 -580.01323 -362.03864 n-local 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-.213E+01 -.121E-03 0.103E-04 -.288E-02 ----------------------------------------------------------------------------------------------- -.134E+02 -.259E+00 0.374E+02 -.213E-12 0.824E-12 -.182E-11 0.134E+02 0.260E+00 -.381E+02 -.833E-03 -.225E-03 0.683E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08702 6.40113 29.05103 -0.007514 0.007179 -0.218776 9.70118 8.80148 29.05102 -0.001738 -0.003432 -0.220918 8.31535 6.40113 29.05106 0.004712 0.006977 -0.216375 6.92946 8.80150 29.05088 -0.002104 0.003936 -0.251297 12.47282 4.00069 29.05097 -0.012684 -0.004036 -0.213873 11.08687 1.60025 29.05082 -0.025807 -0.008377 -0.253843 9.70117 4.00072 29.05087 -0.002781 -0.001553 -0.249551 2.77181 1.60029 29.05097 -0.011085 -0.001845 -0.216153 15.24463 8.80165 29.05089 -0.002910 0.026025 -0.245629 13.85876 6.40123 29.05099 -0.005480 0.018319 -0.214890 12.47292 8.80151 29.05087 -0.000043 0.005016 -0.247558 5.54362 6.40120 29.05104 0.001494 0.015451 -0.212686 8.31546 1.60027 29.05085 0.019756 -0.008499 -0.251665 6.92956 4.00071 29.05103 0.011983 -0.001126 -0.213756 5.54369 1.60028 29.05099 0.010099 -0.007454 -0.214419 4.15774 4.00073 29.05086 -0.002682 0.002425 -0.235339 12.47279 7.20103 2.26445 -0.007663 -0.028260 0.197141 11.08708 4.80090 2.26441 0.015684 0.009983 0.189987 9.70114 7.20113 2.26473 0.002616 -0.010341 0.246942 2.77216 4.80050 2.26521 0.052933 -0.049362 0.327845 11.08687 9.60153 2.26441 -0.019965 -0.007918 0.191626 4.15754 2.40079 2.26508 -0.023165 0.052999 0.306865 2.77195 0.00003 2.26435 0.021620 -0.000272 0.179024 1.38650 2.40069 2.26479 0.093965 0.044857 0.259993 8.31532 4.80095 2.26437 0.008248 0.016847 0.178384 6.92953 7.20116 2.26439 0.017478 -0.003862 0.184327 5.54314 4.80057 2.26499 -0.060494 -0.037253 0.281487 4.15767 7.20068 2.26462 -0.002281 -0.083792 0.221222 9.70125 2.40019 2.26438 0.023305 -0.033641 0.185645 8.31541 0.00014 2.26440 0.019251 0.013088 0.187056 6.92900 2.40058 2.26458 -0.068629 0.023773 0.214980 11.08693 0.00015 2.26434 -0.003288 0.016843 0.173307 5.53382 3.19807 4.53529 -0.001386 0.005520 0.006674 4.15985 5.58851 4.54112 0.001667 -0.004715 0.015497 2.78488 3.20188 4.54949 0.002895 0.002772 0.010077 12.47341 5.59683 4.52296 0.004564 -0.004942 0.027394 6.93556 0.79632 4.51635 -0.001105 0.006367 0.030745 11.09135 7.99604 4.52067 0.006278 0.006884 0.020911 4.15903 0.79090 4.52043 0.001181 0.011110 0.030063 13.86395 7.99713 4.51546 0.001871 -0.000051 0.031293 9.70270 5.59328 4.52413 0.001541 -0.009089 0.019341 8.32196 3.18917 4.51016 -0.004662 -0.001678 0.030600 6.93406 5.60024 4.51682 -0.006777 -0.009294 0.027882 11.09199 3.19310 4.51611 -0.000788 -0.002730 0.033079 8.31590 7.99584 4.52208 -0.007792 0.006555 0.021705 1.38589 0.79728 4.51563 -0.001391 0.005209 0.027550 5.54208 8.00001 4.51320 -0.003654 -0.000916 0.033281 9.70369 0.79449 4.52694 0.001992 0.005698 0.022101 6.95755 3.98595 6.78129 -0.009986 0.015470 0.044952 5.55672 1.56496 6.81329 -0.008600 0.018205 0.002407 4.15958 3.98153 6.88534 0.009020 -0.004785 -0.146412 8.32302 1.58477 6.83375 0.001454 0.005068 -0.010702 5.55924 6.40895 6.81138 -0.004994 -0.027412 0.011666 15.24839 8.79103 6.82703 0.003681 0.008432 -0.021637 13.85119 6.40501 6.81995 0.007648 -0.013937 -0.009404 12.47884 8.78771 6.82424 -0.003883 -0.000775 -0.022932 2.76612 1.56611 6.81598 0.009974 0.017554 -0.001679 12.45448 3.99079 6.82011 0.018645 -0.002017 -0.010140 11.08935 1.58741 6.82657 -0.008023 -0.004760 -0.015597 9.70864 3.98794 6.82888 -0.009325 0.003490 -0.017012 9.70534 8.78235 6.82540 -0.004653 0.001100 -0.020872 8.32350 6.39103 6.83731 -0.008112 -0.009743 0.003677 6.93292 8.78819 6.82357 0.001803 -0.002338 -0.023532 11.08701 6.39080 6.82794 -0.001599 -0.000815 -0.021144 7.21944 3.38709 9.60924 0.166690 -0.231477 -0.024765 7.21537 4.88922 9.25371 0.262233 0.397657 -0.560847 5.18410 4.14035 9.39162 -0.358192 0.002445 -0.136351 3.78669 4.90694 9.32068 -0.015911 -0.004126 0.040789 6.77900 4.23242 9.83665 -0.676335 -0.087765 -1.992002 4.21655 4.05197 9.11656 0.039626 -0.000049 0.121619 8.47169 4.46324 11.73258 1.132050 0.630735 0.082438 6.43992 5.70271 12.50993 -0.106289 1.577612 -0.024098 7.04689 4.56037 11.89779 -0.474189 -2.277163 2.514282 ----------------------------------------------------------------------------------- total drift: 0.000133 0.000359 0.003677 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8230559473 eV energy without entropy= -454.8256262856 energy(sigma->0) = -454.82391273 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.217 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 0.217 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.798 15 0.376 0.217 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 0.277 7.199 7.843 19 0.367 0.277 7.198 7.842 20 0.366 0.275 7.199 7.839 21 0.367 0.277 7.199 7.843 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 7.836 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 7.835 42 0.366 0.273 7.199 7.838 43 0.366 0.273 7.199 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 7.794 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 1.149 0.617 0.353 2.119 66 1.151 0.638 0.353 2.142 67 1.130 0.703 0.330 2.163 68 1.166 0.622 0.349 2.137 69 0.148 0.644 0.000 0.793 70 0.147 0.639 0.000 0.786 71 0.154 0.628 0.000 0.782 72 0.155 0.626 0.000 0.781 73 0.524 0.697 0.124 1.345 -------------------------------------------------- tot 29.45 21.54 462.37 513.37 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): 5992.296 User time (sec): 4580.037 System time (sec): 1412.259 Elapsed time (sec): 5995.409 Maximum memory used (kb): 218332. Average memory used (kb): N/A Minor page faults: 594162 Major page faults: 6 Voluntary context switches: 3215