vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 19:42:57 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.78 26 2.78 23 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 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 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.78 17 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 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 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 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 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 12 2.77 14 2.77 27 2.78 20 2.78 22 2.78 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 20 2.77 30 2.77 10 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 41 2.77 1 2.78 3 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.77 22 2.77 24 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.78 16 2.78 5 2.78 10 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 15 2.78 2 2.78 11 2.78 22 0.250 0.250 0.078- 24 2.77 20 2.77 39 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 8 2.78 2 2.78 4 2.78 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 32 2.77 29 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.78 3 2.78 7 2.78 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 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 25 2.77 26 2.77 34 2.78 16 2.78 33 2.78 14 2.78 12 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 2.78 12 2.78 9 2.78 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 48 2.77 6 2.78 13 2.78 7 2.78 30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 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 2.78 14 2.78 13 2.78 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 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 49 2.77 39 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 27 2.78 40 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 22 2.78 46 2.78 20 2.79 58 2.79 57 2.79 24 2.79 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 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 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 2.76 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 0.582 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 49 2.77 37 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 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 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 2.76 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 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 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 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 42 2.77 62 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 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 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 36 2.80 51 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 35 2.79 39 2.79 58 2.80 58 0.915 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 0.917 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- 64 2.76 62 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 0.476 0.353 0.330- 69 0.98 66 1.55 67 2.19 66 0.397 0.510 0.318- 69 0.98 65 1.55 67 2.18 49 2.64 67 0.252 0.432 0.323- 70 1.01 68 1.60 66 2.18 65 2.19 51 2.71 68 0.086 0.512 0.321- 70 0.98 67 1.60 51 2.63 69 0.391 0.441 0.338- 65 0.98 66 0.98 70 0.169 0.423 0.314- 68 0.98 67 1.01 71 0.531 0.465 0.404- 72 0.286 0.592 0.430- 73 0.399 0.475 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666612140 0.666660880 0.999879500 0.416637100 0.916635540 0.999877690 0.416635610 0.666661730 0.999878470 0.166623800 0.916656820 0.999854780 0.916622380 0.416639320 0.999891740 0.916603400 0.166639150 0.999858990 0.666634810 0.416638580 0.999858020 0.166617450 0.166649620 0.999889980 0.916604250 0.916690270 0.999860640 0.916608920 0.666672970 0.999886590 0.666628940 0.916654840 0.999860590 0.166621850 0.666670880 0.999883190 0.666668550 0.166632490 0.999858620 0.416649650 0.416643050 0.999883940 0.416650210 0.166633340 0.999888510 0.166624520 0.416647920 0.999876970 0.749983010 0.749923820 0.078002360 0.749987770 0.499986530 0.077997440 0.499980470 0.749956940 0.078031620 0.000085090 0.499892360 0.078084040 0.499942190 0.999959960 0.078000140 0.249889050 0.250061280 0.078073320 0.249999710 0.999978840 0.077990900 0.000076750 0.250058750 0.078045680 0.499968690 0.499997640 0.077985980 0.249990090 0.749974060 0.077990500 0.249911830 0.499914540 0.078048100 0.000033350 0.749832980 0.078011560 0.750031700 0.249926240 0.077995440 0.749978750 0.999997480 0.077994160 0.499838590 0.250015600 0.078010600 0.999955040 0.000009730 0.077983420 0.332543940 0.333053450 0.156148130 0.084127490 0.582048340 0.156347400 0.084407750 0.333460750 0.156662380 0.833556530 0.582881590 0.155735400 0.584039710 0.082925490 0.155501890 0.583966160 0.832774560 0.155646300 0.333892980 0.082355930 0.155651450 0.833979630 0.832889990 0.155465910 0.583846850 0.582499220 0.155760940 0.584485080 0.332128850 0.155282100 0.333750590 0.583245580 0.155508650 0.834134070 0.332537050 0.155497870 0.333620170 0.832758210 0.155691010 0.083438090 0.083023750 0.155477890 0.083220820 0.833192300 0.155382630 0.833819670 0.082735100 0.155857460 0.419905820 0.415123890 0.233380760 0.419606600 0.163017180 0.234539170 0.167760210 0.414674920 0.236985480 0.668109720 0.165056050 0.235233230 0.167619860 0.667463940 0.234455010 0.917497880 0.915591830 0.234992310 0.915737590 0.667066960 0.234754910 0.667862460 0.915234480 0.234900180 0.167879980 0.163129180 0.234641260 0.915489970 0.415624700 0.234773770 0.917492030 0.165312090 0.234986040 0.667933640 0.415337890 0.235062880 0.417981280 0.914675480 0.234941170 0.417878340 0.665594130 0.235358830 0.167629700 0.915278440 0.234872250 0.667149370 0.665588440 0.235027410 0.475511450 0.352991580 0.330461090 0.396714760 0.509873480 0.318289350 0.252013800 0.431577850 0.323168120 0.086010640 0.511928900 0.320808800 0.391089450 0.440582350 0.337989670 0.168741750 0.422552410 0.313838250 0.531462370 0.464995080 0.404071710 0.285616740 0.592493500 0.429862160 0.398943590 0.475130350 0.410536690 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 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 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) 0.66661214 0.66666088 0.99987950 0.41663710 0.91663554 0.99987769 0.41663561 0.66666173 0.99987847 0.16662380 0.91665682 0.99985478 0.91662238 0.41663932 0.99989174 0.91660340 0.16663915 0.99985899 0.66663481 0.41663858 0.99985802 0.16661745 0.16664962 0.99988998 0.91660425 0.91669027 0.99986064 0.91660892 0.66667297 0.99988659 0.66662894 0.91665484 0.99986059 0.16662185 0.66667088 0.99988319 0.66666855 0.16663249 0.99985862 0.41664965 0.41664305 0.99988394 0.41665021 0.16663334 0.99988851 0.16662452 0.41664792 0.99987697 0.74998301 0.74992382 0.07800236 0.74998777 0.49998653 0.07799744 0.49998047 0.74995694 0.07803162 0.00008509 0.49989236 0.07808404 0.49994219 0.99995996 0.07800014 0.24988905 0.25006128 0.07807332 0.24999971 0.99997884 0.07799090 0.00007675 0.25005875 0.07804568 0.49996869 0.49999764 0.07798598 0.24999009 0.74997406 0.07799050 0.24991183 0.49991454 0.07804810 0.00003335 0.74983298 0.07801156 0.75003170 0.24992624 0.07799544 0.74997875 0.99999748 0.07799416 0.49983859 0.25001560 0.07801060 0.99995504 0.00000973 0.07798342 0.33254394 0.33305345 0.15614813 0.08412749 0.58204834 0.15634740 0.08440775 0.33346075 0.15666238 0.83355653 0.58288159 0.15573540 0.58403971 0.08292549 0.15550189 0.58396616 0.83277456 0.15564630 0.33389298 0.08235593 0.15565145 0.83397963 0.83288999 0.15546591 0.58384685 0.58249922 0.15576094 0.58448508 0.33212885 0.15528210 0.33375059 0.58324558 0.15550865 0.83413407 0.33253705 0.15549787 0.33362017 0.83275821 0.15569101 0.08343809 0.08302375 0.15547789 0.08322082 0.83319230 0.15538263 0.83381967 0.08273510 0.15585746 0.41990582 0.41512389 0.23338076 0.41960660 0.16301718 0.23453917 0.16776021 0.41467492 0.23698548 0.66810972 0.16505605 0.23523323 0.16761986 0.66746394 0.23445501 0.91749788 0.91559183 0.23499231 0.91573759 0.66706696 0.23475491 0.66786246 0.91523448 0.23490018 0.16787998 0.16312918 0.23464126 0.91548997 0.41562470 0.23477377 0.91749203 0.16531209 0.23498604 0.66793364 0.41533789 0.23506288 0.41798128 0.91467548 0.23494117 0.41787834 0.66559413 0.23535883 0.16762970 0.91527844 0.23487225 0.66714937 0.66558844 0.23502741 0.47551145 0.35299158 0.33046109 0.39671476 0.50987348 0.31828935 0.25201380 0.43157785 0.32316812 0.08601064 0.51192890 0.32080880 0.39108945 0.44058235 0.33798967 0.16874175 0.42255241 0.31383825 0.53146237 0.46499508 0.40407171 0.28561674 0.59249350 0.42986216 0.39894359 0.47513035 0.41053669 position of ions in cartesian coordinates (Angst): 11.08626338 6.40096913 29.04890920 9.70053713 8.80111009 29.04885662 8.31480330 6.40097729 29.04887928 6.92878265 8.80131441 29.04819103 12.47211989 4.00037786 29.04926481 11.08604602 1.59999197 29.04831334 9.70052860 4.00037076 29.04828516 2.77108484 1.60009250 29.04921367 15.24392632 8.80163558 29.04836128 13.85801969 6.40108522 29.04911519 12.47227865 8.80129540 29.04835982 5.54297647 6.40106515 29.04901641 8.31500642 1.59992802 29.04830259 6.92899291 4.00041368 29.04903820 5.54308280 1.59993619 29.04917097 4.15701630 4.00046044 29.04883570 12.47215182 7.20042133 2.26615655 11.08668972 4.80063919 2.26601361 9.70058226 7.20073934 2.26700662 2.77207168 4.79973501 2.26852955 11.08603709 9.60115259 2.26609205 4.15669711 2.40097264 2.26821810 8.31505447 9.60133387 2.26582360 1.38703909 2.40094835 2.26741510 8.31481478 4.80074586 2.26568067 6.92905882 7.20090372 2.26581198 5.54199872 4.79994797 2.26748540 4.15703137 7.19954913 2.26642383 9.70098006 2.39967605 2.26595550 13.85837542 9.60151284 2.26591832 6.92760943 2.40053404 2.26639594 11.08645546 0.00009342 2.26560629 5.53314655 3.19782504 4.53647950 4.15926893 5.58855870 4.54226877 2.78434327 3.20173574 4.55141970 12.47273283 5.59655918 4.52448870 6.93488316 0.79621216 4.51770467 11.09081854 7.99591578 4.52190013 4.15837406 0.79074351 4.52204975 13.86333276 7.99702409 4.51665936 9.70210693 5.59288784 4.52523069 8.32126730 3.18894746 4.51131924 6.93345212 5.60005404 4.51790106 11.09136352 3.19286680 4.51758788 8.31516695 7.99575880 4.52319906 1.38530777 0.79715561 4.51700741 5.54142076 7.99992673 4.51423988 9.70311318 0.79438413 4.52803483 6.95667236 3.98582741 6.78027353 5.55581399 1.56521549 6.81392813 4.15867035 3.98151660 6.88499933 8.32224561 1.58479178 6.83409225 5.55843760 6.40867974 6.81148308 15.24774476 8.79108887 6.82709294 13.85054341 6.40486812 6.82019590 12.47808087 8.78765776 6.82441634 2.76556700 1.56629086 6.81689409 12.45394048 3.99063595 6.82074383 11.08854168 1.58725016 6.82691078 9.70771829 3.98788213 6.82914317 9.70457443 8.78229050 6.82560720 8.32266314 6.39072669 6.83774123 6.93229398 8.78807984 6.82360491 11.08627457 6.39067206 6.82811268 7.22873906 3.38926173 9.60069108 7.22479501 4.89556910 9.24707270 5.18648202 4.14381071 9.38881273 3.79144362 4.91530430 9.32026880 6.77831584 4.23026775 9.81941448 4.21322106 4.05715262 9.11775752 8.46994712 4.46466748 11.73925700 6.45106232 5.68884829 12.48853172 7.05690902 4.56198165 11.92708025 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4225673E+04 (-0.2538904E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14409.076444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211525 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400431.02018051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.61901698 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00078102 eigenvalues EBANDS = 2456.21090868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.67253143 eV energy without entropy = 4225.67175041 energy(sigma->0) = 4225.67227109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4329772E+04 (-0.3929619E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14409.076444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211525 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400431.02018051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.61901698 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00067424 eigenvalues EBANDS = -1873.56004391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.09987642 eV energy without entropy = -104.09920218 energy(sigma->0) = -104.09965167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3219493E+03 (-0.3014622E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14409.076444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211525 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400431.02018051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.61901698 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01368599 eigenvalues EBANDS = -2195.52369358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.04916586 eV energy without entropy = -426.06285185 energy(sigma->0) = -426.05372785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8478806E+01 (-0.8375742E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14409.076444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211525 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400431.02018051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.61901698 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01760020 eigenvalues EBANDS = -2204.00641399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.52797206 eV energy without entropy = -434.54557226 energy(sigma->0) = -434.53383880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11288 total energy-change (2. order) :-0.2854350E+00 (-0.2846751E+00) number of electron 674.0000014 magnetization 69.8010031 augmentation part 188.7378289 magnetization 54.5337798 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14409.076444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10280E+02 rms(broyden)= 0.10279E+02 rms(prec ) = 0.10344E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211525 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400431.02018051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.61901698 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01755941 eigenvalues EBANDS = -2204.29180825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81340711 eV energy without entropy = -434.83096652 energy(sigma->0) = -434.81926024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.5582056E+02 (-0.1094899E+02) number of electron 674.0000015 magnetization 66.3696313 augmentation part 198.5178564 magnetization 48.4121332 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.243659 electrons x Angstroem Tr[quadrupol] -14399.027708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001737 eV added-field ion interaction 2.958612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69454E+01 rms(broyden)= 0.69453E+01 rms(prec ) = 0.71747E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.60905713 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399698.76957236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.10621209 PAW double counting = 52343.42895497 -50634.98974954 entropy T*S EENTRO = 0.00177840 eigenvalues EBANDS = -2801.73748977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99284275 eV energy without entropy = -378.99462116 energy(sigma->0) = -378.99343555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10347 total energy-change (2. order) :-0.2028238E+03 (-0.2319738E+02) number of electron 674.0000014 magnetization 64.2015675 augmentation part 190.4677476 magnetization 45.9938717 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -3.499542 electrons x Angstroem Tr[quadrupol] -14417.157012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.358278 eV added-field ion interaction -63.375424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10758E+02 rms(broyden)= 0.10758E+02 rms(prec ) = 0.13230E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8367 1.3759 0.2975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.91847986 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400463.56673106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.76546120 PAW double counting = 57887.42854603 -56225.89968042 entropy T*S EENTRO = 0.00268848 eigenvalues EBANDS = -2112.82335197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -581.81662158 eV energy without entropy = -581.81931006 energy(sigma->0) = -581.81751774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10310 total energy-change (2. order) : 0.5613799E+02 (-0.1145718E+02) number of electron 674.0000016 magnetization 62.5453666 augmentation part 198.3430117 magnetization 49.0287231 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 3.781447 electrons x Angstroem Tr[quadrupol] -14415.996908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.418325 eV added-field ion interaction 124.892462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91132E+01 rms(broyden)= 0.91121E+01 rms(prec ) = 0.11275E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7493 1.6312 0.4400 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1478.12631892 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400017.21794555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.08574276 PAW double counting = 60665.21236740 -59034.31449745 entropy T*S EENTRO = 0.00718451 eigenvalues EBANDS = -2662.93577006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -525.67863315 eV energy without entropy = -525.68581767 energy(sigma->0) = -525.68102799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.1335289E+03 (-0.4638369E+01) number of electron 674.0000015 magnetization 60.2398822 augmentation part 201.6798562 magnetization 45.9775257 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.840427 electrons x Angstroem Tr[quadrupol] -14404.585622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020663 eV added-field ion interaction -25.249860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39677E+01 rms(broyden)= 0.39664E+01 rms(prec ) = 0.52242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7829 1.9189 0.6652 0.4094 0.1383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.38165840 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399783.40202505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.69459228 PAW double counting = 62158.61359185 -60543.47782770 entropy T*S EENTRO = -0.01797029 eigenvalues EBANDS = -2599.29971230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.14972650 eV energy without entropy = -392.13175621 energy(sigma->0) = -392.14373640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10388 total energy-change (2. order) :-0.2592518E+02 (-0.4209006E+01) number of electron 674.0000015 magnetization 58.7528765 augmentation part 199.7082286 magnetization 44.2031522 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 1.050964 electrons x Angstroem Tr[quadrupol] -14420.523220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032313 eV added-field ion interaction 31.575234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54863E+01 rms(broyden)= 0.54860E+01 rms(prec ) = 0.70881E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7326 2.0804 0.7605 0.3458 0.3458 0.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.19510320 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400155.71265448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.64067758 PAW double counting = 62613.14938957 -60994.47776935 entropy T*S EENTRO = -0.00906430 eigenvalues EBANDS = -2312.21855235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.07490383 eV energy without entropy = -418.06583953 energy(sigma->0) = -418.07188239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.3983978E+02 (-0.1049426E+01) number of electron 674.0000015 magnetization 57.8699840 augmentation part 200.7027579 magnetization 43.0959833 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.290085 electrons x Angstroem Tr[quadrupol] -14415.042268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002462 eV added-field ion interaction -3.522329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23635E+01 rms(broyden)= 0.23633E+01 rms(prec ) = 0.26570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6907 1.8706 0.7817 0.7817 0.2897 0.2897 0.1305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12739100 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400091.59160807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.59322696 PAW double counting = 63075.96168203 -61461.23051251 entropy T*S EENTRO = -0.00141236 eigenvalues EBANDS = -2298.45185474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.23512138 eV energy without entropy = -378.23370902 energy(sigma->0) = -378.23465059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) : 0.2264940E+01 (-0.5733961E+00) number of electron 674.0000015 magnetization 56.6769745 augmentation part 200.9433255 magnetization 40.0648127 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.029099 electrons x Angstroem Tr[quadrupol] -14411.687409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 0.440157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19315E+01 rms(broyden)= 0.19314E+01 rms(prec ) = 0.23041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6554 1.9842 0.7017 0.7017 0.5134 0.2784 0.2784 0.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09231430 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400006.74762578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.66590757 PAW double counting = 62680.18622325 -61059.34722621 entropy T*S EENTRO = 0.00235449 eigenvalues EBANDS = -2393.18009510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.97018116 eV energy without entropy = -375.97253565 energy(sigma->0) = -375.97096599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.2766951E+01 (-0.2272683E+00) number of electron 674.0000015 magnetization 54.9966761 augmentation part 200.9569938 magnetization 39.4208988 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000479 electrons x Angstroem Tr[quadrupol] -14410.018650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.007241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14918E+01 rms(broyden)= 0.14917E+01 rms(prec ) = 0.16034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6639 2.1178 0.7569 0.7569 0.7283 0.2917 0.2917 0.1300 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64494090 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399973.67492187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.51625309 PAW double counting = 62868.08467704 -61248.29497016 entropy T*S EENTRO = -0.00788708 eigenvalues EBANDS = -2424.36319078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.73713255 eV energy without entropy = -378.72924547 energy(sigma->0) = -378.73450352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) :-0.1740742E+01 (-0.1038784E+00) number of electron 674.0000015 magnetization 52.0345401 augmentation part 200.8690611 magnetization 35.7551079 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.000524 electrons x Angstroem Tr[quadrupol] -14409.642604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10118E+01 rms(broyden)= 0.10117E+01 rms(prec ) = 0.10627E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6887 2.1903 0.8484 0.8484 0.6949 0.6949 0.2859 0.2859 0.1300 0.2193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64113843 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399979.88806524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.30675958 PAW double counting = 63161.52770459 -61544.20979088 entropy T*S EENTRO = -0.00221163 eigenvalues EBANDS = -2415.21137528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.47787411 eV energy without entropy = -380.47566248 energy(sigma->0) = -380.47713690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10420 total energy-change (2. order) :-0.4452674E+01 (-0.9477577E-01) number of electron 674.0000015 magnetization 49.7153453 augmentation part 200.7050118 magnetization 33.7118366 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.135323 electrons x Angstroem Tr[quadrupol] -14409.218988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000536 eV added-field ion interaction 3.661896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11348E+01 rms(broyden)= 0.11348E+01 rms(prec ) = 0.12963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6995 2.1729 0.9398 0.9398 0.7467 0.7467 0.5422 0.2848 0.2848 0.1300 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.31354244 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399992.65816630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.05263132 PAW double counting = 63231.61348090 -61614.42109201 entropy T*S EENTRO = -0.01046793 eigenvalues EBANDS = -2408.17844319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.93054845 eV energy without entropy = -384.92008052 energy(sigma->0) = -384.92705914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10659 total energy-change (2. order) :-0.2416166E+01 (-0.9659960E-01) number of electron 674.0000015 magnetization 46.9003572 augmentation part 200.4432408 magnetization 31.5809065 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.259087 electrons x Angstroem Tr[quadrupol] -14409.270391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001964 eV added-field ion interaction 7.784026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95471E+00 rms(broyden)= 0.95469E+00 rms(prec ) = 0.10607E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7231 1.9145 1.9145 0.6921 0.6921 0.7908 0.7908 0.2878 0.2878 0.1300 0.2449 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.43424453 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400010.89066533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.01444619 PAW double counting = 63136.85453999 -61518.03019067 entropy T*S EENTRO = -0.00775744 eigenvalues EBANDS = -2397.07929766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.34671408 eV energy without entropy = -387.33895664 energy(sigma->0) = -387.34412827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.3916988E+01 (-0.1126812E+00) number of electron 674.0000015 magnetization 44.9181986 augmentation part 200.2474760 magnetization 30.2912955 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.296437 electrons x Angstroem Tr[quadrupol] -14409.088883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002571 eV added-field ion interaction 9.790643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68490E+00 rms(broyden)= 0.68489E+00 rms(prec ) = 0.75187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7185 2.0504 2.0504 0.6876 0.6876 0.7899 0.7899 0.3885 0.2884 0.2884 0.1300 0.2673 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.44025367 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400020.74283354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.55865451 PAW double counting = 62988.87029234 -61368.00020187 entropy T*S EENTRO = -0.00465605 eigenvalues EBANDS = -2392.74317762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.26370225 eV energy without entropy = -391.25904620 energy(sigma->0) = -391.26215023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) :-0.2773600E+01 (-0.4564760E-01) number of electron 674.0000015 magnetization 41.7327528 augmentation part 200.2310211 magnetization 27.8091833 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.334790 electrons x Angstroem Tr[quadrupol] -14409.430796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003279 eV added-field ion interaction 18.049519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58254E+00 rms(broyden)= 0.58253E+00 rms(prec ) = 0.60360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7253 2.1397 2.1397 0.8309 0.8309 0.7244 0.7244 0.5058 0.3969 0.2852 0.2852 0.1300 0.2297 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.69842207 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400020.06851954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.48531384 PAW double counting = 62916.63891460 -61295.04281156 entropy T*S EENTRO = -0.01466949 eigenvalues EBANDS = -2403.09191835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.03730212 eV energy without entropy = -394.02263263 energy(sigma->0) = -394.03241229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11640 total energy-change (2. order) :-0.3768759E+01 (-0.9115365E-01) number of electron 674.0000015 magnetization 39.0337739 augmentation part 200.2311219 magnetization 26.4927016 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.397036 electrons x Angstroem Tr[quadrupol] -14409.802298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004612 eV added-field ion interaction 23.774569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61921E+00 rms(broyden)= 0.61920E+00 rms(prec ) = 0.66323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7256 2.1413 2.1413 0.9507 0.9507 0.7507 0.7507 0.5445 0.5445 0.2861 0.2861 0.1300 0.2030 0.2446 0.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.42213975 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400021.06558834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.90915919 PAW double counting = 62845.40401225 -61223.28039043 entropy T*S EENTRO = -0.01543426 eigenvalues EBANDS = -2409.53792528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.80606081 eV energy without entropy = -397.79062656 energy(sigma->0) = -397.80091606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11323 total energy-change (2. order) :-0.2130155E+01 (-0.5583223E-01) number of electron 674.0000015 magnetization 34.7598919 augmentation part 200.2192150 magnetization 23.2318189 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.409454 electrons x Angstroem Tr[quadrupol] -14409.947623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004905 eV added-field ion interaction 23.296550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54240E+00 rms(broyden)= 0.54239E+00 rms(prec ) = 0.58562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7884 2.3658 2.3658 1.2651 1.2651 0.7471 0.7471 0.6659 0.6659 0.3656 0.2867 0.2867 0.1300 0.2563 0.2063 0.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.94382691 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400023.79683610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.43532158 PAW double counting = 62815.64470332 -61193.40332323 entropy T*S EENTRO = -0.01608427 eigenvalues EBANDS = -2407.10179000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.93621548 eV energy without entropy = -399.92013121 energy(sigma->0) = -399.93085406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12348 total energy-change (2. order) :-0.3452709E+01 (-0.1199649E+00) number of electron 674.0000015 magnetization 24.5014824 augmentation part 200.1143177 magnetization 14.5506492 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.347949 electrons x Angstroem Tr[quadrupol] -14409.886232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003542 eV added-field ion interaction 17.720845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51633E+00 rms(broyden)= 0.51631E+00 rms(prec ) = 0.53790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 5.2741 2.3619 1.3496 1.3496 0.7253 0.7253 0.8264 0.5646 0.5646 0.2867 0.2867 0.1300 0.3316 0.2469 0.2061 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.36948523 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400029.83276850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.96941766 PAW double counting = 62767.46372506 -61144.89919617 entropy T*S EENTRO = -0.00925058 eigenvalues EBANDS = -2396.80830378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.38892476 eV energy without entropy = -403.37967418 energy(sigma->0) = -403.38584123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14179 total energy-change (2. order) :-0.5153780E+01 (-0.4350247E+00) number of electron 674.0000015 magnetization 20.0434050 augmentation part 199.9106980 magnetization 13.8442439 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.234142 electrons x Angstroem Tr[quadrupol] -14410.182425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001604 eV added-field ion interaction 9.828955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62853E+00 rms(broyden)= 0.62851E+00 rms(prec ) = 0.67806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0327 6.8704 2.3027 1.4703 1.4703 0.7339 0.7339 0.7703 0.6800 0.5063 0.3859 0.2864 0.2864 0.1300 0.2726 0.2509 0.2055 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.47953273 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400037.36758243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.78740627 PAW double counting = 62548.55482347 -60924.21335263 entropy T*S EENTRO = -0.02281398 eigenvalues EBANDS = -2385.11868424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.54270450 eV energy without entropy = -408.51989052 energy(sigma->0) = -408.53509984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12169 total energy-change (2. order) :-0.1253973E+01 (-0.7227889E-01) number of electron 674.0000015 magnetization 17.8360569 augmentation part 199.8150570 magnetization 13.7650755 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.188995 electrons x Angstroem Tr[quadrupol] -14410.867490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001045 eV added-field ion interaction 7.369859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60614E+00 rms(broyden)= 0.60613E+00 rms(prec ) = 0.63693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0176 7.3276 2.2937 1.5364 1.5364 0.7367 0.7367 0.7412 0.7412 0.4857 0.3739 0.2861 0.2861 0.1300 0.2466 0.2466 0.2017 0.2047 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.02099620 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400044.21636433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.83360096 PAW double counting = 62507.22890410 -60882.89208836 entropy T*S EENTRO = -0.02639929 eigenvalues EBANDS = -2376.10329341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79667783 eV energy without entropy = -409.77027854 energy(sigma->0) = -409.78787806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10799 total energy-change (2. order) :-0.1228784E+01 (-0.1378833E-01) number of electron 674.0000015 magnetization 16.7495170 augmentation part 199.7986646 magnetization 13.6772396 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.162540 electrons x Angstroem Tr[quadrupol] -14411.247754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000773 eV added-field ion interaction 5.853283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57081E+00 rms(broyden)= 0.57081E+00 rms(prec ) = 0.60125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0052 7.6408 2.3012 1.5840 1.5840 0.7387 0.7387 0.7341 0.7341 0.5256 0.3176 0.3176 0.3369 0.2869 0.2869 0.1300 0.2442 0.2080 0.2012 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.50469226 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400046.08115364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.60209698 PAW double counting = 62494.76798205 -60870.62751845 entropy T*S EENTRO = -0.01775884 eigenvalues EBANDS = -2372.53176882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02546215 eV energy without entropy = -411.00770331 energy(sigma->0) = -411.01954254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10385 total energy-change (2. order) :-0.7120437E+00 (-0.3828578E-02) number of electron 674.0000015 magnetization 9.6285111 augmentation part 199.8033671 magnetization 6.9448693 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.143360 electrons x Angstroem Tr[quadrupol] -14411.308396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000601 eV added-field ion interaction 5.162581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55990E+00 rms(broyden)= 0.55990E+00 rms(prec ) = 0.58719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 10.6693 2.2749 1.7493 1.7493 0.8117 0.8117 0.8367 0.6872 0.6872 0.5858 0.5858 0.3712 0.2865 0.2865 0.1300 0.2987 0.2480 0.2057 0.2007 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.81416157 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400044.32188345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.88374630 PAW double counting = 62480.95967239 -60856.86889982 entropy T*S EENTRO = -0.01200034 eigenvalues EBANDS = -2373.55026879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73750582 eV energy without entropy = -411.72550549 energy(sigma->0) = -411.73350571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13852 total energy-change (2. order) :-0.9231626E+00 (-0.5148978E-01) number of electron 674.0000015 magnetization 5.8270896 augmentation part 199.8670199 magnetization 4.4055505 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.064806 electrons x Angstroem Tr[quadrupol] -14411.512726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction 2.333732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53756E+00 rms(broyden)= 0.53755E+00 rms(prec ) = 0.57643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2977 13.5734 2.1109 1.8734 1.8734 0.9032 0.9032 0.9111 0.7140 0.7140 0.5742 0.5742 0.4054 0.2865 0.2865 0.1300 0.3250 0.2756 0.2474 0.2057 0.2008 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.98579061 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400029.80480468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.01924032 PAW double counting = 62381.74021086 -60757.67351067 entropy T*S EENTRO = 0.00332996 eigenvalues EBANDS = -2385.28889109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66066838 eV energy without entropy = -412.66399834 energy(sigma->0) = -412.66177837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12063 total energy-change (2. order) :-0.3078596E+00 (-0.1249602E-01) number of electron 674.0000015 magnetization 7.0868054 augmentation part 199.9188990 magnetization 6.4337575 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.069383 electrons x Angstroem Tr[quadrupol] -14411.782592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 2.498588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46774E+00 rms(broyden)= 0.46773E+00 rms(prec ) = 0.53120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 14.0278 2.0868 1.9314 1.9314 0.9766 0.9766 0.8943 0.7222 0.7222 0.5977 0.5977 0.4119 0.4119 0.2866 0.2866 0.1300 0.3201 0.2608 0.2462 0.2058 0.2006 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.15062935 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400019.97803338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41299284 PAW double counting = 62416.29148842 -60793.20401502 entropy T*S EENTRO = 0.00384195 eigenvalues EBANDS = -2394.00339846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.96852799 eV energy without entropy = -412.97236994 energy(sigma->0) = -412.96980864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10836 total energy-change (2. order) :-0.6499920E+00 (-0.6355129E-02) number of electron 674.0000015 magnetization 5.8911354 augmentation part 199.9077551 magnetization 4.8968075 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.102708 electrons x Angstroem Tr[quadrupol] -14411.550774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000309 eV added-field ion interaction 3.698655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41206E+00 rms(broyden)= 0.41206E+00 rms(prec ) = 0.47343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 16.1791 2.1149 2.1149 2.1219 1.1059 1.1059 0.7364 0.7364 0.6989 0.6989 0.7011 0.4981 0.4981 0.2865 0.2865 0.3471 0.1300 0.2976 0.2486 0.2365 0.2057 0.2006 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.35052804 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -400012.05198628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.65748691 PAW double counting = 62488.15777971 -60865.76039880 entropy T*S EENTRO = 0.00367344 eigenvalues EBANDS = -2402.33356935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61852000 eV energy without entropy = -413.62219345 energy(sigma->0) = -413.61974449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11047 total energy-change (2. order) :-0.8706260E+00 (-0.6822625E-02) number of electron 674.0000015 magnetization 3.2704994 augmentation part 199.9728698 magnetization 2.4867917 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.121085 electrons x Angstroem Tr[quadrupol] -14411.113188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction 4.360431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40103E+00 rms(broyden)= 0.40103E+00 rms(prec ) = 0.46873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 19.6263 2.3052 2.3052 2.1246 1.2536 1.2536 0.7403 0.7403 0.7493 0.7493 0.6363 0.5483 0.5483 0.3775 0.2865 0.2865 0.1300 0.3131 0.2601 0.2465 0.2056 0.2015 0.1979 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.01218449 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399987.03478553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.52850365 PAW double counting = 62505.07510916 -60883.32501308 entropy T*S EENTRO = 0.00644968 eigenvalues EBANDS = -2427.10956069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48914601 eV energy without entropy = -414.49559569 energy(sigma->0) = -414.49129591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11254 total energy-change (2. order) :-0.5338839E+00 (-0.8322144E-02) number of electron 674.0000015 magnetization 1.9733981 augmentation part 200.0849718 magnetization 1.6092861 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.102784 electrons x Angstroem Tr[quadrupol] -14410.490092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000309 eV added-field ion interaction 3.701396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27309E+00 rms(broyden)= 0.27309E+00 rms(prec ) = 0.31082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5700 21.9242 2.3649 2.3649 1.9008 1.4487 1.4487 0.7337 0.7337 0.8020 0.8020 0.6451 0.5551 0.5551 0.3906 0.2865 0.2865 0.3448 0.1300 0.2995 0.2503 0.2404 0.2058 0.2006 0.1641 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.35326914 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399952.16419023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54729779 PAW double counting = 62509.11252558 -60888.13443460 entropy T*S EENTRO = 0.00370462 eigenvalues EBANDS = -2460.09916849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02302988 eV energy without entropy = -415.02673450 energy(sigma->0) = -415.02426475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10553 total energy-change (2. order) :-0.4372225E+00 (-0.3349358E-02) number of electron 674.0000015 magnetization 2.2011031 augmentation part 200.1391778 magnetization 2.0964163 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.100010 electrons x Angstroem Tr[quadrupol] -14410.352817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction 6.286993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19851E+00 rms(broyden)= 0.19850E+00 rms(prec ) = 0.23258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 22.1072 2.4580 2.4580 1.6573 1.6573 1.5203 0.8274 0.8274 0.7283 0.7283 0.6503 0.5755 0.5755 0.3969 0.3969 0.2865 0.2865 0.1300 0.3184 0.2898 0.2463 0.2399 0.2057 0.2006 0.1640 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.93888251 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399932.82424214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.85819504 PAW double counting = 62530.64678886 -60910.17385412 entropy T*S EENTRO = 0.00476057 eigenvalues EBANDS = -2481.26874939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46025236 eV energy without entropy = -415.46501292 energy(sigma->0) = -415.46183921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) :-0.3954253E+00 (-0.8864286E-03) number of electron 674.0000015 magnetization 2.6060261 augmentation part 200.1444169 magnetization 2.4393640 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.120579 electrons x Angstroem Tr[quadrupol] -14409.891362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000425 eV added-field ion interaction 5.061748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18287E+00 rms(broyden)= 0.18287E+00 rms(prec ) = 0.22487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5388 22.3036 2.6161 2.6161 1.7791 1.7791 1.4266 0.7249 0.7249 0.8153 0.8153 0.7151 0.7151 0.6587 0.4890 0.4890 0.2865 0.2865 0.3631 0.1300 0.3142 0.2752 0.2482 0.2367 0.2057 0.2006 0.1640 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.71350476 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399924.40056543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40854584 PAW double counting = 62563.80353756 -60943.58493254 entropy T*S EENTRO = 0.00368409 eigenvalues EBANDS = -2488.15741826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85567767 eV energy without entropy = -415.85936176 energy(sigma->0) = -415.85690570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10791 total energy-change (2. order) :-0.2614013E+00 (-0.1185116E-02) number of electron 674.0000015 magnetization 2.6536546 augmentation part 200.1518373 magnetization 2.3585893 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.151012 electrons x Angstroem Tr[quadrupol] -14409.246948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000667 eV added-field ion interaction 4.987566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15666E+00 rms(broyden)= 0.15666E+00 rms(prec ) = 0.18651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5131 22.4984 2.6671 2.6671 1.8178 1.8178 1.4415 0.8390 0.8390 0.7303 0.7303 0.7737 0.7737 0.6497 0.5041 0.5041 0.3696 0.2865 0.2865 0.1300 0.3159 0.2862 0.2488 0.2382 0.2057 0.2006 0.2143 0.1640 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.63908041 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399908.69796708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10292943 PAW double counting = 62591.79019734 -60971.71173778 entropy T*S EENTRO = 0.00275533 eigenvalues EBANDS = -2503.60030292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11707896 eV energy without entropy = -416.11983429 energy(sigma->0) = -416.11799740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10553 total energy-change (2. order) :-0.1283231E+00 (-0.6612679E-03) number of electron 674.0000015 magnetization 2.2738379 augmentation part 200.1590836 magnetization 1.9396753 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.172151 electrons x Angstroem Tr[quadrupol] -14408.743928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000867 eV added-field ion interaction 5.172111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12387E+00 rms(broyden)= 0.12387E+00 rms(prec ) = 0.14303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 22.8868 2.6314 2.6314 1.8545 1.8545 1.5875 0.9622 0.9622 0.7335 0.7335 0.7814 0.7814 0.6196 0.5257 0.5257 0.3819 0.3819 0.2865 0.2865 0.1300 0.3175 0.2755 0.2476 0.2373 0.2057 0.2006 0.1641 0.1764 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.82342589 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399895.34934334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93348630 PAW double counting = 62601.66713579 -60981.61877367 entropy T*S EENTRO = 0.00272853 eigenvalues EBANDS = -2517.06202788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24540207 eV energy without entropy = -416.24813060 energy(sigma->0) = -416.24631158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.1247612E+00 (-0.5228411E-03) number of electron 674.0000015 magnetization 1.6780106 augmentation part 200.1715242 magnetization 1.3981653 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.191545 electrons x Angstroem Tr[quadrupol] -14408.228900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001073 eV added-field ion interaction 5.183303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94859E-01 rms(broyden)= 0.94858E-01 rms(prec ) = 0.10722E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 23.3871 2.4863 2.4863 2.2426 1.9000 1.9000 1.0663 1.0663 0.7326 0.7326 0.7847 0.7847 0.6023 0.5549 0.5549 0.4361 0.4361 0.2865 0.2865 0.3460 0.1300 0.3098 0.2741 0.2480 0.2370 0.2057 0.2006 0.1695 0.1640 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.83441203 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399880.06319919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75195226 PAW double counting = 62599.45803663 -60979.37456246 entropy T*S EENTRO = 0.00244428 eigenvalues EBANDS = -2532.33721316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37016329 eV energy without entropy = -416.37260758 energy(sigma->0) = -416.37097805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10929 total energy-change (2. order) :-0.1147349E+00 (-0.4729971E-03) number of electron 674.0000015 magnetization 1.3434490 augmentation part 200.1834055 magnetization 1.1649414 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.212139 electrons x Angstroem Tr[quadrupol] -14407.933353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001317 eV added-field ion interaction 9.538218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72551E-01 rms(broyden)= 0.72550E-01 rms(prec ) = 0.82401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 23.6133 2.6158 2.6158 2.5780 1.9341 1.9341 1.0930 1.0930 0.7317 0.7317 0.8034 0.8034 0.6224 0.5807 0.5807 0.5031 0.5031 0.3783 0.2865 0.2865 0.1300 0.3160 0.2929 0.2649 0.2480 0.2373 0.2057 0.2006 0.1695 0.1641 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.18908364 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399863.91586156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58583413 PAW double counting = 62590.79712756 -60970.60586467 entropy T*S EENTRO = 0.00216476 eigenvalues EBANDS = -2552.89534837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48489820 eV energy without entropy = -416.48706296 energy(sigma->0) = -416.48561978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.9270358E-01 (-0.3938467E-03) number of electron 674.0000015 magnetization 1.0581514 augmentation part 200.1828056 magnetization 0.9300468 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.232112 electrons x Angstroem Tr[quadrupol] -14407.506819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001576 eV added-field ion interaction 11.821307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63006E-01 rms(broyden)= 0.63005E-01 rms(prec ) = 0.69395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 23.7451 2.8224 2.8224 2.6143 2.0054 2.0054 1.1596 1.1596 0.7314 0.7314 0.7953 0.7953 0.6559 0.6271 0.6271 0.5526 0.5526 0.4250 0.2865 0.2865 0.3420 0.1300 0.3111 0.2786 0.2557 0.2469 0.2363 0.2057 0.2006 0.1694 0.1640 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.47191252 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399850.25448238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48882613 PAW double counting = 62585.14030458 -60964.78527040 entropy T*S EENTRO = 0.00263883 eigenvalues EBANDS = -2568.99949737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57760178 eV energy without entropy = -416.58024061 energy(sigma->0) = -416.57848139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11349 total energy-change (2. order) :-0.7201262E-01 (-0.4334109E-03) number of electron 674.0000015 magnetization 0.6823953 augmentation part 200.1803607 magnetization 0.5932194 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.247064 electrons x Angstroem Tr[quadrupol] -14406.981207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001786 eV added-field ion interaction 11.845648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65195E-01 rms(broyden)= 0.65194E-01 rms(prec ) = 0.70730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5053 23.8897 3.0556 3.0556 2.6608 2.1097 2.1097 1.2601 1.2601 0.7311 0.7311 0.8050 0.8050 0.8023 0.6139 0.6139 0.5648 0.5648 0.5029 0.3664 0.2865 0.2865 0.1300 0.3156 0.2915 0.2689 0.2480 0.2371 0.2057 0.2006 0.2029 0.1692 0.1640 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.49604387 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399836.97163890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41551706 PAW double counting = 62585.87717710 -60965.41191925 entropy T*S EENTRO = 0.00326173 eigenvalues EBANDS = -2582.41602230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64961440 eV energy without entropy = -416.65287612 energy(sigma->0) = -416.65070164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11587 total energy-change (2. order) :-0.1743885E-01 (-0.4849164E-03) number of electron 674.0000015 magnetization 0.2421634 augmentation part 200.1830803 magnetization 0.2093704 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.259165 electrons x Angstroem Tr[quadrupol] -14406.450056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001965 eV added-field ion interaction 11.652598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61031E-01 rms(broyden)= 0.61030E-01 rms(prec ) = 0.65978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 24.0374 3.7214 2.5926 2.5926 2.1160 2.1160 1.9593 0.9850 0.9850 0.7311 0.7311 0.8172 0.8172 0.5649 0.5649 0.6209 0.5804 0.5804 0.3968 0.2865 0.2865 0.3390 0.1300 0.3097 0.2800 0.2556 0.2475 0.2373 0.2057 0.2006 0.1640 0.1652 0.1691 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.30281513 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399822.63477866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37088978 PAW double counting = 62592.47064156 -60972.00975286 entropy T*S EENTRO = 0.00267965 eigenvalues EBANDS = -2596.52751415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66705325 eV energy without entropy = -416.66973289 energy(sigma->0) = -416.66794646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11856 total energy-change (2. order) :-0.1325589E-01 (-0.6222347E-03) number of electron 674.0000015 magnetization 0.1157137 augmentation part 200.1909695 magnetization 0.1484392 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.267282 electrons x Angstroem Tr[quadrupol] -14405.925719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002090 eV added-field ion interaction 11.220121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40775E-01 rms(broyden)= 0.40774E-01 rms(prec ) = 0.43360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5457 24.2103 5.7163 2.6678 2.6678 2.4487 1.8800 1.8800 1.0195 1.0195 0.9097 0.7314 0.7314 0.8027 0.8027 0.5608 0.5608 0.5886 0.5886 0.5221 0.3766 0.2865 0.2865 0.1300 0.3191 0.3109 0.2746 0.2487 0.2459 0.2373 0.2057 0.2006 0.1640 0.1648 0.1697 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.87021264 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399807.57199770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30352266 PAW double counting = 62603.43799537 -60983.07986011 entropy T*S EENTRO = 0.00299094 eigenvalues EBANDS = -2611.00113923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68030913 eV energy without entropy = -416.68330007 energy(sigma->0) = -416.68130611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12449 total energy-change (2. order) :-0.9651917E-01 (-0.9325408E-03) number of electron 674.0000015 magnetization 0.1279102 augmentation part 200.1966624 magnetization 0.1582650 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.263844 electrons x Angstroem Tr[quadrupol] -14405.498544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002037 eV added-field ion interaction 10.288591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30136E-01 rms(broyden)= 0.30135E-01 rms(prec ) = 0.31459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5537 24.2938 6.7099 2.7145 2.7145 2.3812 1.9110 1.9110 1.0934 1.0934 0.9376 0.7313 0.7313 0.8110 0.8110 0.5632 0.5632 0.5941 0.5941 0.5399 0.4551 0.3722 0.2865 0.2865 0.1300 0.3152 0.3089 0.2747 0.2482 0.2455 0.2372 0.2057 0.2006 0.1641 0.1648 0.1696 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.93873671 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399796.08839914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17533133 PAW double counting = 62614.03428562 -60993.79461185 entropy T*S EENTRO = 0.00204570 eigenvalues EBANDS = -2621.40218299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77682830 eV energy without entropy = -416.77887400 energy(sigma->0) = -416.77751020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11714 total energy-change (2. order) :-0.6015033E-01 (-0.4589570E-03) number of electron 674.0000015 magnetization 0.1096116 augmentation part 200.1942476 magnetization 0.1230002 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.254399 electrons x Angstroem Tr[quadrupol] -14405.302787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001893 eV added-field ion interaction 9.161250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27495E-01 rms(broyden)= 0.27494E-01 rms(prec ) = 0.31967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5706 24.4374 7.6653 2.8059 2.8059 2.2886 1.9236 1.9236 1.2381 1.2381 0.9993 0.7313 0.7313 0.8200 0.8200 0.7802 0.5663 0.5663 0.5874 0.5445 0.5445 0.2865 0.2865 0.3776 0.1300 0.3273 0.3149 0.2937 0.2739 0.2483 0.2442 0.2375 0.2057 0.2006 0.1641 0.1648 0.1695 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.81153880 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399791.98735266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12186541 PAW double counting = 62612.34551751 -60992.09385867 entropy T*S EENTRO = 0.00206059 eigenvalues EBANDS = -2624.39471591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83697863 eV energy without entropy = -416.83903922 energy(sigma->0) = -416.83766549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12057 total energy-change (2. order) :-0.8187646E-01 (-0.5321283E-03) number of electron 674.0000015 magnetization 0.0219574 augmentation part 200.1891360 magnetization 0.0286501 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.238084 electrons x Angstroem Tr[quadrupol] -14405.261786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001658 eV added-field ion interaction 8.573722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26089E-01 rms(broyden)= 0.26089E-01 rms(prec ) = 0.31682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5817 24.6040 8.4968 2.8626 2.8626 2.2283 1.9019 1.9019 1.7744 1.1371 0.9458 0.9458 0.7314 0.7314 0.8200 0.8200 0.6543 0.5654 0.5654 0.5365 0.5365 0.4358 0.3744 0.2865 0.2865 0.1300 0.3171 0.3103 0.2754 0.2638 0.2481 0.2430 0.2375 0.2057 0.2006 0.1641 0.1648 0.1695 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.22424552 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399791.20959725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05396880 PAW double counting = 62606.38929892 -60986.10513699 entropy T*S EENTRO = 0.00196413 eigenvalues EBANDS = -2624.63156452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91885509 eV energy without entropy = -416.92081922 energy(sigma->0) = -416.91950980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11913 total energy-change (2. order) :-0.7038182E-01 (-0.4311968E-03) number of electron 674.0000015 magnetization -0.0529663 augmentation part 200.1858756 magnetization -0.0372733 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.220127 electrons x Angstroem Tr[quadrupol] -14405.261274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001418 eV added-field ion interaction 7.927077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17788E-01 rms(broyden)= 0.17788E-01 rms(prec ) = 0.22350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6078 24.7046 9.4869 2.9236 2.9236 2.6973 1.9186 1.9186 1.8687 1.2499 1.0125 1.0125 0.7314 0.7314 0.8089 0.8089 0.7381 0.5657 0.5657 0.5652 0.5652 0.5243 0.2865 0.2865 0.3789 0.1300 0.3560 0.3115 0.3115 0.2743 0.2057 0.2006 0.2488 0.2488 0.2378 0.2405 0.1641 0.1648 0.1695 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.57784088 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399791.15750362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98879009 PAW double counting = 62601.95564238 -60981.65644780 entropy T*S EENTRO = 0.00210432 eigenvalues EBANDS = -2624.05762948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98923691 eV energy without entropy = -416.99134124 energy(sigma->0) = -416.98993835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11612 total energy-change (2. order) :-0.7149651E-01 (-0.2662107E-03) number of electron 674.0000015 magnetization -0.0645350 augmentation part 200.1861308 magnetization -0.0397059 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.202337 electrons x Angstroem Tr[quadrupol] -14405.311815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001198 eV added-field ion interaction 7.286408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13986E-01 rms(broyden)= 0.13985E-01 rms(prec ) = 0.17024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6087 24.6891 10.1253 2.9885 2.9885 2.8933 1.9456 1.9456 1.7313 1.4463 1.0585 1.0585 0.7314 0.7314 0.8062 0.8062 0.7475 0.5655 0.5655 0.5764 0.5764 0.5023 0.5023 0.3784 0.2865 0.2865 0.1300 0.3410 0.3187 0.3048 0.2746 0.2057 0.2006 0.2482 0.2482 0.2377 0.2403 0.1641 0.1648 0.1695 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.93739235 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399792.29266221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91713201 PAW double counting = 62601.37340513 -60981.09469435 entropy T*S EENTRO = 0.00210090 eigenvalues EBANDS = -2622.26137356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06073342 eV energy without entropy = -417.06283432 energy(sigma->0) = -417.06143372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11143 total energy-change (2. order) :-0.5458591E-01 (-0.1079223E-03) number of electron 674.0000015 magnetization -0.0197410 augmentation part 200.1866740 magnetization 0.0035829 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.190924 electrons x Angstroem Tr[quadrupol] -14405.349645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001066 eV added-field ion interaction 6.875434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11219E-01 rms(broyden)= 0.11219E-01 rms(prec ) = 0.13693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6219 24.6021 10.8378 3.3788 2.9278 2.9278 1.8974 1.8974 1.8241 1.8241 1.1155 1.1155 0.7314 0.7314 0.8187 0.8187 0.7702 0.7702 0.5645 0.5645 0.5731 0.5493 0.5493 0.2865 0.2865 0.3871 0.3673 0.1300 0.3212 0.3109 0.2980 0.2743 0.2057 0.2006 0.2479 0.2479 0.2380 0.2388 0.1641 0.1648 0.1695 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.52654947 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399793.28050893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86529133 PAW double counting = 62601.27429770 -60981.00125336 entropy T*S EENTRO = 0.00219613 eigenvalues EBANDS = -2620.85985798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11531933 eV energy without entropy = -417.11751546 energy(sigma->0) = -417.11605137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11459 total energy-change (2. order) :-0.5884851E-01 (-0.9313318E-04) number of electron 674.0000015 magnetization 0.0111476 augmentation part 200.1860850 magnetization 0.0208086 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.183403 electrons x Angstroem Tr[quadrupol] -14405.599014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000984 eV added-field ion interaction 10.982224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73143E-02 rms(broyden)= 0.73139E-02 rms(prec ) = 0.80184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6155 24.5475 10.9752 4.0473 2.8328 2.8328 2.3009 1.8760 1.8760 1.5713 1.1266 1.1266 0.7314 0.7314 0.8159 0.8159 0.8506 0.8506 0.5650 0.5650 0.5737 0.5497 0.5497 0.4660 0.2865 0.2865 0.1300 0.3767 0.3599 0.3151 0.3099 0.2896 0.2744 0.2057 0.2006 0.2477 0.2477 0.2379 0.2390 0.1641 0.1648 0.1683 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.63342148 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399794.57286882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81635713 PAW double counting = 62600.20371239 -60979.90559604 entropy T*S EENTRO = 0.00227418 eigenvalues EBANDS = -2623.70943447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17416784 eV energy without entropy = -417.17644202 energy(sigma->0) = -417.17492590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10151 total energy-change (2. order) :-0.1803643E-01 (-0.2006233E-04) number of electron 674.0000015 magnetization 0.0061174 augmentation part 200.1850189 magnetization 0.0076529 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.177822 electrons x Angstroem Tr[quadrupol] -14405.509416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000925 eV added-field ion interaction 8.525818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59017E-02 rms(broyden)= 0.59015E-02 rms(prec ) = 0.75600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6285 24.5631 11.2176 4.8249 2.8568 2.8568 2.5057 1.9166 1.9166 1.4194 1.4194 1.0610 1.0610 0.7314 0.7314 0.8094 0.8094 0.8313 0.5661 0.5661 0.6021 0.6021 0.5650 0.5650 0.3993 0.2865 0.2865 0.3723 0.1300 0.3331 0.3112 0.3112 0.2778 0.2751 0.2057 0.2006 0.2478 0.2478 0.2380 0.2386 0.1641 0.1648 0.1695 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.17707462 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.30242529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80524484 PAW double counting = 62599.10413074 -60978.78098857 entropy T*S EENTRO = 0.00231642 eigenvalues EBANDS = -2620.55552334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19220427 eV energy without entropy = -417.19452069 energy(sigma->0) = -417.19297641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9618 total energy-change (2. order) :-0.9443780E-02 (-0.1544714E-04) number of electron 674.0000015 magnetization -0.0012095 augmentation part 200.1842496 magnetization 0.0003871 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.174528 electrons x Angstroem Tr[quadrupol] -14405.552457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000891 eV added-field ion interaction 8.888592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31017E-02 rms(broyden)= 0.31015E-02 rms(prec ) = 0.37232E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6224 24.5809 11.5318 4.8954 2.8611 2.8611 2.6661 1.9175 1.9175 1.4947 1.4947 1.0753 1.0753 0.7314 0.7314 0.8150 0.8150 0.8187 0.6788 0.6788 0.5656 0.5656 0.5563 0.5563 0.5185 0.2865 0.2865 0.1300 0.3801 0.3710 0.3202 0.3202 0.3033 0.2057 0.2006 0.2740 0.2670 0.2477 0.2477 0.2380 0.2387 0.1641 0.1648 0.1695 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.53988277 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.95725043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79926588 PAW double counting = 62598.13939886 -60977.79613893 entropy T*S EENTRO = 0.00236645 eigenvalues EBANDS = -2620.28713895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20164805 eV energy without entropy = -417.20401450 energy(sigma->0) = -417.20243686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8222 total energy-change (2. order) :-0.2411956E-02 (-0.4302419E-05) number of electron 674.0000015 magnetization 0.0051126 augmentation part 200.1844546 magnetization 0.0080154 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.174104 electrons x Angstroem Tr[quadrupol] -14405.523603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000887 eV added-field ion interaction 8.347547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20464E-02 rms(broyden)= 0.20460E-02 rms(prec ) = 0.22079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6452 24.5786 11.6676 4.7019 2.0170 2.0170 2.2221 2.2221 1.7157 1.7157 1.2534 0.8058 0.8058 0.8506 0.8506 0.5859 0.5859 0.5895 0.5895 0.4683 0.4683 0.4015 0.4015 0.3668 0.1610 0.1727 0.1687 0.1645 0.1654 0.3219 0.2007 0.2068 0.3048 0.2995 0.2778 0.2631 0.2425 0.2425 0.2377 0.2523 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.99884192 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.92492387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79573981 PAW double counting = 62598.41708023 -60978.07427031 entropy T*S EENTRO = 0.00236714 eigenvalues EBANDS = -2619.77686123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20406000 eV energy without entropy = -417.20642715 energy(sigma->0) = -417.20484905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7387 total energy-change (2. order) :-0.1113530E-02 (-0.2424131E-05) number of electron 674.0000015 magnetization 0.0079846 augmentation part 200.1845251 magnetization 0.0092590 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.174472 electrons x Angstroem Tr[quadrupol] -14405.434099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000891 eV added-field ion interaction 6.803520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15474E-02 rms(broyden)= 0.15472E-02 rms(prec ) = 0.18386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6300 24.5767 11.6833 4.8571 2.2507 2.2507 2.0126 2.0126 1.7808 1.7808 1.3141 0.8478 0.8478 0.8349 0.8349 0.6336 0.6336 0.5316 0.5316 0.5919 0.5919 0.4234 0.3804 0.3694 0.3557 0.1611 0.1729 0.1687 0.1646 0.1655 0.3109 0.3109 0.2932 0.2007 0.2064 0.2751 0.2521 0.2521 0.2419 0.2419 0.2377 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.45481106 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.76240972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79396480 PAW double counting = 62598.75727976 -60978.41571827 entropy T*S EENTRO = 0.00236182 eigenvalues EBANDS = -2618.39342929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20517353 eV energy without entropy = -417.20753535 energy(sigma->0) = -417.20596081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6565 total energy-change (2. order) :-0.2328763E-03 (-0.8689601E-06) number of electron 674.0000015 magnetization 0.0010098 augmentation part 200.1845465 magnetization 0.0015317 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.174665 electrons x Angstroem Tr[quadrupol] -14405.720684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000893 eV added-field ion interaction 12.543483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89710E-03 rms(broyden)= 0.89680E-03 rms(prec ) = 0.98248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6249 24.6005 11.7510 4.9666 2.4995 2.0049 2.0049 2.0803 2.0803 1.8113 1.3674 1.1135 0.8362 0.8362 0.7512 0.7512 0.6361 0.5743 0.5743 0.5748 0.5265 0.5265 0.4180 0.3869 0.3684 0.1528 0.3233 0.3167 0.3059 0.1708 0.1685 0.1643 0.1648 0.2007 0.2067 0.2778 0.2719 0.2671 0.2479 0.2416 0.2416 0.2427 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.19477289 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.71166614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79388361 PAW double counting = 62598.78667894 -60978.44495839 entropy T*S EENTRO = 0.00235289 eigenvalues EBANDS = -2624.18443652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20540641 eV energy without entropy = -417.20775930 energy(sigma->0) = -417.20619071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6457 total energy-change (2. order) :-0.2864142E-03 (-0.8880379E-06) number of electron 674.0000015 magnetization -0.0064843 augmentation part 200.1847779 magnetization -0.0047262 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.174987 electrons x Angstroem Tr[quadrupol] -14405.815283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000896 eV added-field ion interaction 14.654983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87148E-03 rms(broyden)= 0.87116E-03 rms(prec ) = 0.10360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6134 24.6065 11.8589 4.8371 2.7961 2.2106 2.2106 1.9859 1.9859 1.5959 1.3739 1.3739 0.8380 0.8380 0.7905 0.7905 0.6285 0.6285 0.5530 0.5530 0.5910 0.5910 0.4237 0.3872 0.3872 0.1387 0.3607 0.1642 0.1648 0.1703 0.1684 0.3207 0.3128 0.3046 0.2007 0.2075 0.2781 0.2716 0.2683 0.2471 0.2457 0.2401 0.2401 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.30626926 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.52916171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79298355 PAW double counting = 62598.81099873 -60978.47040962 entropy T*S EENTRO = 0.00235338 eigenvalues EBANDS = -2626.47669273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20569282 eV energy without entropy = -417.20804620 energy(sigma->0) = -417.20647728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5549 total energy-change (2. order) :-0.3806338E-03 (-0.6720089E-06) number of electron 674.0000015 magnetization -0.0056033 augmentation part 200.1849906 magnetization -0.0024823 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.175343 electrons x Angstroem Tr[quadrupol] -14405.831784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000899 eV added-field ion interaction 15.207992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66052E-03 rms(broyden)= 0.66013E-03 rms(prec ) = 0.71990E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6028 24.6039 11.9165 4.7806 3.0386 2.2693 2.2693 2.0059 2.0059 1.5665 1.5665 1.3280 0.8454 0.8454 0.8194 0.8194 0.6753 0.6753 0.5328 0.5328 0.5849 0.5849 0.5541 0.4228 0.3883 0.3699 0.1491 0.3403 0.1707 0.1685 0.1643 0.1648 0.3170 0.3129 0.2007 0.2098 0.3030 0.2798 0.2721 0.2626 0.2474 0.2403 0.2403 0.2386 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.85927399 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.33927050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79179488 PAW double counting = 62598.95168928 -60978.61293929 entropy T*S EENTRO = 0.00235302 eigenvalues EBANDS = -2627.21694114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20607346 eV energy without entropy = -417.20842647 energy(sigma->0) = -417.20685780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1581934E-03 (-0.2675878E-06) number of electron 674.0000015 magnetization -0.0001867 augmentation part 200.1849712 magnetization 0.0025570 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.175609 electrons x Angstroem Tr[quadrupol] -14405.825456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000902 eV added-field ion interaction 15.231052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47117E-03 rms(broyden)= 0.47064E-03 rms(prec ) = 0.48891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 20.5801 11.6595 4.2872 2.5198 2.5198 1.5715 1.5715 1.6946 1.5280 1.1812 0.9728 0.8135 0.8135 0.6588 0.6588 0.6609 0.5181 0.5181 0.5611 0.1005 0.4458 0.3965 0.3835 0.3700 0.1696 0.1683 0.1640 0.1648 0.2008 0.3360 0.3201 0.3134 0.3010 0.2735 0.2780 0.2324 0.2484 0.2484 0.2375 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.88233136 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.26318130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79158563 PAW double counting = 62599.08976008 -60978.75196232 entropy T*S EENTRO = 0.00235479 eigenvalues EBANDS = -2627.31508620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20623165 eV energy without entropy = -417.20858644 energy(sigma->0) = -417.20701658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3899 total energy-change (2. order) :-0.1728866E-04 (-0.1837722E-06) number of electron 674.0000015 magnetization -0.0016566 augmentation part 200.1848389 magnetization -0.0003866 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.175752 electrons x Angstroem Tr[quadrupol] -14405.793160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000904 eV added-field ion interaction 14.719107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27967E-03 rms(broyden)= 0.27880E-03 rms(prec ) = 0.29872E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 20.5831 11.6671 4.3677 2.9207 2.3742 1.5680 1.5680 1.6876 1.5664 1.1252 1.1252 0.8381 0.8381 0.6510 0.6510 0.6642 0.6642 0.5625 0.4832 0.4832 0.1042 0.4032 0.3889 0.3758 0.3664 0.1696 0.1682 0.1640 0.1648 0.2008 0.3360 0.3213 0.3102 0.2995 0.2760 0.2724 0.2308 0.2479 0.2479 0.2377 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.37038556 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.26132450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79185823 PAW double counting = 62599.24316490 -60978.90649160 entropy T*S EENTRO = 0.00235137 eigenvalues EBANDS = -2626.80415921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20624894 eV energy without entropy = -417.20860031 energy(sigma->0) = -417.20703273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3513 total energy-change (2. order) :-0.1107075E-03 (-0.9491986E-07) number of electron 674.0000015 magnetization -0.0016279 augmentation part 200.1848883 magnetization -0.0001367 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.175952 electrons x Angstroem Tr[quadrupol] -14405.733526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000906 eV added-field ion interaction 13.685883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24758E-03 rms(broyden)= 0.24659E-03 rms(prec ) = 0.25964E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5129 20.5719 11.6646 4.4150 3.3061 2.3713 1.9793 1.5580 1.5580 1.5738 1.2681 1.2681 0.8462 0.8462 0.7346 0.6030 0.6030 0.6888 0.6089 0.6089 0.5389 0.1004 0.4391 0.3889 0.3889 0.3779 0.1695 0.1681 0.1641 0.1648 0.2008 0.3503 0.3353 0.3154 0.3119 0.2996 0.2766 0.2728 0.2300 0.2483 0.2483 0.2376 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.33715918 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.18163913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79158756 PAW double counting = 62599.18887616 -60978.85198664 entropy T*S EENTRO = 0.00235178 eigenvalues EBANDS = -2625.85067486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20635965 eV energy without entropy = -417.20871142 energy(sigma->0) = -417.20714357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3833 total energy-change (2. order) :-0.1259005E-03 (-0.1060293E-06) number of electron 674.0000015 magnetization -0.0008340 augmentation part 200.1848965 magnetization 0.0003882 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.176238 electrons x Angstroem Tr[quadrupol] -14405.644952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000909 eV added-field ion interaction 12.130674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23349E-03 rms(broyden)= 0.23244E-03 rms(prec ) = 0.25570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 20.8699 11.6718 4.3689 3.9597 2.3277 2.1055 1.5521 1.5521 1.5831 1.3271 1.3271 0.8780 0.8204 0.8204 0.6020 0.6020 0.6686 0.6068 0.6068 0.5696 0.5081 0.0952 0.4234 0.3948 0.3831 0.3686 0.1695 0.1681 0.1641 0.1648 0.2009 0.3350 0.3202 0.3202 0.3109 0.2996 0.2766 0.2728 0.2291 0.2478 0.2478 0.2375 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.78194756 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.09990484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79136120 PAW double counting = 62599.15732307 -60978.82041664 entropy T*S EENTRO = 0.00235223 eigenvalues EBANDS = -2624.37711443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20648555 eV energy without entropy = -417.20883778 energy(sigma->0) = -417.20726962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3143 total energy-change (2. order) :-0.7560301E-04 (-0.4851503E-07) number of electron 674.0000015 magnetization -0.0001296 augmentation part 200.1848993 magnetization 0.0007393 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.176451 electrons x Angstroem Tr[quadrupol] -14405.559106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000911 eV added-field ion interaction 10.565931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18641E-03 rms(broyden)= 0.18510E-03 rms(prec ) = 0.20888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 20.9308 11.6697 4.6884 4.3871 2.2636 2.2636 1.5451 1.5451 1.5999 1.5498 1.1682 1.1682 0.7995 0.7995 0.7548 0.6560 0.6560 0.6590 0.6170 0.6170 0.4794 0.4794 0.1008 0.3976 0.3963 0.3802 0.3711 0.1695 0.1681 0.1641 0.1648 0.2009 0.3352 0.3243 0.3112 0.3020 0.2941 0.2766 0.2728 0.2280 0.2478 0.2478 0.2377 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.21720213 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.05085294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79128368 PAW double counting = 62599.14433055 -60978.80736551 entropy T*S EENTRO = 0.00235195 eigenvalues EBANDS = -2622.86147732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20656115 eV energy without entropy = -417.20891310 energy(sigma->0) = -417.20734513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3073 total energy-change (2. order) :-0.7454099E-04 (-0.4094988E-07) number of electron 674.0000015 magnetization 0.0004647 augmentation part 200.1848913 magnetization 0.0010035 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.176595 electrons x Angstroem Tr[quadrupol] -14405.473086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000912 eV added-field ion interaction 8.993846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13352E-03 rms(broyden)= 0.13169E-03 rms(prec ) = 0.14308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4921 16.7406 11.5511 4.9536 3.5590 2.2747 2.2747 1.7028 1.5430 1.2673 1.2673 1.0450 1.0450 0.7942 0.7942 0.5863 0.5863 0.6611 0.6611 0.6182 0.0914 0.5042 0.4097 0.1641 0.1648 0.1700 0.1681 0.3807 0.3673 0.3389 0.2294 0.2344 0.2414 0.2479 0.3223 0.3117 0.2683 0.3003 0.2749 0.2795 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.64511549 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399795.00778052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79123349 PAW double counting = 62599.13307815 -60978.79603499 entropy T*S EENTRO = 0.00235127 eigenvalues EBANDS = -2621.33256490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20663569 eV energy without entropy = -417.20898697 energy(sigma->0) = -417.20741945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3244 total energy-change (2. order) :-0.6167479E-04 (-0.4634348E-07) number of electron 674.0000015 magnetization -0.0004164 augmentation part 200.1848753 magnetization -0.0001567 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.176725 electrons x Angstroem Tr[quadrupol] -14405.254736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000914 eV added-field ion interaction 4.782275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10823E-03 rms(broyden)= 0.10597E-03 rms(prec ) = 0.12412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4935 16.9074 11.5603 5.3359 3.5748 2.6129 2.2505 1.7843 1.5899 1.2645 1.2645 1.0456 1.0456 0.7975 0.7975 0.7266 0.5917 0.5917 0.6558 0.6185 0.0922 0.5014 0.5014 0.4019 0.1641 0.1648 0.1701 0.1681 0.3790 0.3633 0.3316 0.2295 0.2348 0.2414 0.2479 0.3120 0.3120 0.3002 0.2876 0.2762 0.2680 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.43354276 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399794.98012375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79121430 PAW double counting = 62599.13215180 -60978.79508560 entropy T*S EENTRO = 0.00235083 eigenvalues EBANDS = -2617.14871401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20669737 eV energy without entropy = -417.20904820 energy(sigma->0) = -417.20748098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2868 total energy-change (2. order) :-0.4322680E-04 (-0.3253830E-07) number of electron 674.0000015 magnetization -0.0007349 augmentation part 200.1848720 magnetization -0.0003635 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.176588 electrons x Angstroem Tr[quadrupol] -14405.199125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000912 eV added-field ion interaction 3.724815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22970E-03 rms(broyden)= 0.22864E-03 rms(prec ) = 0.31997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 16.9254 11.5759 5.5442 3.5715 2.6845 2.2508 1.8830 1.5649 1.3801 1.2360 1.2360 1.0438 1.0438 0.7678 0.7678 0.0684 0.5868 0.5868 0.6524 0.6524 0.5829 0.5415 0.4034 0.1641 0.1648 0.1698 0.1681 0.3798 0.3635 0.2234 0.2348 0.2402 0.2478 0.2609 0.2681 0.2757 0.3326 0.2874 0.3194 0.3001 0.3081 0.3081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37608497 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399794.96562232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79114395 PAW double counting = 62599.12500688 -60978.78798536 entropy T*S EENTRO = 0.00235088 eigenvalues EBANDS = -2616.10568590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20674059 eV energy without entropy = -417.20909148 energy(sigma->0) = -417.20752422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2555 total energy-change (2. order) :-0.2108436E-04 (-0.1634281E-07) number of electron 674.0000015 magnetization -0.0005726 augmentation part 200.1848683 magnetization -0.0001496 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.176488 electrons x Angstroem Tr[quadrupol] -14405.171817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000911 eV added-field ion interaction 3.196136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17224E-03 rms(broyden)= 0.17083E-03 rms(prec ) = 0.24025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4927 17.1030 11.5725 5.7818 3.5857 2.9141 2.2954 2.0579 1.5335 1.4417 1.2049 1.2049 1.1237 1.1237 0.7835 0.7835 0.0727 0.5939 0.5939 0.6435 0.6435 0.6416 0.5375 0.5375 0.4066 0.1641 0.1647 0.1698 0.1681 0.3788 0.3638 0.2236 0.2337 0.3313 0.2411 0.2479 0.3196 0.3139 0.2607 0.2679 0.2759 0.3002 0.2889 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.84740659 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399794.96688550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79113537 PAW double counting = 62599.12541334 -60978.78837532 entropy T*S EENTRO = 0.00235095 eigenvalues EBANDS = -2615.57577341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20676168 eV energy without entropy = -417.20911262 energy(sigma->0) = -417.20754533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2410 total energy-change (2. order) :-0.1715648E-04 (-0.1331988E-07) number of electron 674.0000015 magnetization -0.0005207 augmentation part 200.1848591 magnetization -0.0001796 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.176407 electrons x Angstroem Tr[quadrupol] -14405.171303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000910 eV added-field ion interaction 3.194664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11969E-03 rms(broyden)= 0.11765E-03 rms(prec ) = 0.15958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 17.2070 11.5724 6.8200 3.7969 3.1185 2.2839 2.1151 1.5072 1.5072 1.2926 1.2926 1.1211 1.1211 0.7728 0.7728 0.6085 0.6085 0.6781 0.6781 0.6581 0.5750 0.5440 0.0714 0.4055 0.3890 0.3713 0.3598 0.1640 0.1647 0.1698 0.1683 0.2045 0.3312 0.3181 0.3134 0.3002 0.2878 0.2825 0.2669 0.2718 0.2323 0.2479 0.2408 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.84593519 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399794.96906434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79115097 PAW double counting = 62599.13211268 -60978.79508056 entropy T*S EENTRO = 0.00235064 eigenvalues EBANDS = -2615.57214973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20677883 eV energy without entropy = -417.20912947 energy(sigma->0) = -417.20756238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2632 total energy-change (2. order) :-0.2158902E-04 (-0.2080972E-07) number of electron 674.0000015 magnetization 0.0000099 augmentation part 200.1848557 magnetization 0.0002710 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.176328 electrons x Angstroem Tr[quadrupol] -14405.196694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000910 eV added-field ion interaction 3.719325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10057E-03 rms(broyden)= 0.98138E-04 rms(prec ) = 0.13616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2543 11.8466 7.5033 3.8628 3.1921 2.6668 2.1193 1.9286 1.4895 1.3974 1.2207 1.1023 0.9870 0.9870 0.7651 0.7651 0.0660 0.6422 0.6036 0.6036 0.5733 0.5601 0.4581 0.4094 0.3728 0.1648 0.1702 0.1686 0.2014 0.2224 0.3363 0.3203 0.3178 0.2414 0.2440 0.2488 0.3007 0.2858 0.2858 0.2684 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37059784 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399794.96293683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79115519 PAW double counting = 62599.12517760 -60978.78811875 entropy T*S EENTRO = 0.00235192 eigenvalues EBANDS = -2616.10299370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20680042 eV energy without entropy = -417.20915234 energy(sigma->0) = -417.20758440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2214 total energy-change (2. order) :-0.6508722E-05 (-0.6432952E-08) number of electron 674.0000015 magnetization 0.0000099 augmentation part 200.1848557 magnetization 0.0002710 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.176286 electrons x Angstroem Tr[quadrupol] -14405.196095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000909 eV added-field ion interaction 3.718443 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.36971621 Ewald energy TEWEN = 349958.40733300 -Hartree energ DENC = -399794.96639472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79119807 PAW double counting = 62599.12727039 -60978.79023584 entropy T*S EENTRO = 0.00235058 eigenvalues EBANDS = -2616.09867793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20680693 eV energy without entropy = -417.20915751 energy(sigma->0) = -417.20759046 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9857 2 -73.9844 3 -73.9866 4 -73.9819 5 -73.9809 6 -73.9645 7 -73.9825 8 -73.9806 9 -73.9658 10 -73.9810 11 -73.9826 12 -73.9819 13 -73.9652 14 -73.9799 15 -73.9804 16 -73.9646 17 -74.4901 18 -74.4828 19 -74.4910 20 -74.4749 21 -74.4884 22 -74.4759 23 -74.4842 24 -74.4543 25 -74.4892 26 -74.4921 27 -74.4766 28 -74.4611 29 -74.5042 30 -74.4985 31 -74.4567 32 -74.4995 33 -74.4591 34 -74.4497 35 -74.4714 36 -74.4616 37 -74.4588 38 -74.4645 39 -74.4649 40 -74.4588 41 -74.4594 42 -74.4691 43 -74.4659 44 -74.4645 45 -74.4627 46 -74.4683 47 -74.4649 48 -74.4563 49 -74.0064 50 -73.9350 51 -74.2736 52 -73.9426 53 -73.9378 54 -73.9578 55 -73.9322 56 -73.9727 57 -73.9363 58 -73.9378 59 -73.9533 60 -73.9670 61 -73.9669 62 -73.9508 63 -73.9740 64 -73.9663 65 -41.4444 66 -41.1814 67 -39.9522 68 -40.7849 69 -78.0707 70 -77.2994 71 -75.8156 72 -76.2064 73 -94.1701 E-fermi : -0.2963 XC(G=0): -5.1527 alpha+bet : -5.3783 Fermi energy: -0.2963227258 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4582 1.00000 2 -22.6180 1.00000 3 -21.6209 1.00000 4 -20.7811 1.00000 5 -10.2527 1.00000 6 -10.0362 1.00000 7 -9.9199 1.00000 8 -9.6210 1.00000 9 -8.5689 1.00000 10 -8.0910 1.00000 11 -8.0853 1.00000 12 -8.0839 1.00000 13 -8.0807 1.00000 14 -8.0742 1.00000 15 -8.0733 1.00000 16 -7.7809 1.00000 17 -7.4401 1.00000 18 -7.3905 1.00000 19 -7.1815 1.00000 20 -7.1503 1.00000 21 -7.1460 1.00000 22 -7.0960 1.00000 23 -7.0073 1.00000 24 -7.0049 1.00000 25 -7.0040 1.00000 26 -6.9993 1.00000 27 -6.9964 1.00000 28 -6.9946 1.00000 29 -6.9935 1.00000 30 -6.9914 1.00000 31 -6.8450 1.00000 32 -6.5462 1.00000 33 -6.5417 1.00000 34 -6.5374 1.00000 35 -6.3590 1.00000 36 -6.2536 1.00000 37 -6.2496 1.00000 38 -6.2489 1.00000 39 -6.2404 1.00000 40 -6.2382 1.00000 41 -6.2370 1.00000 42 -6.2360 1.00000 43 -6.2324 1.00000 44 -6.2313 1.00000 45 -6.2306 1.00000 46 -6.2294 1.00000 47 -6.2285 1.00000 48 -6.2275 1.00000 49 -6.2258 1.00000 50 -6.2203 1.00000 51 -6.1483 1.00000 52 -6.1445 1.00000 53 -6.1416 1.00000 54 -6.1244 1.00000 55 -6.0950 1.00000 56 -6.0910 1.00000 57 -6.0815 1.00000 58 -6.0789 1.00000 59 -6.0749 1.00000 60 -6.0710 1.00000 61 -5.9526 1.00000 62 -5.8845 1.00000 63 -5.8815 1.00000 64 -5.8791 1.00000 65 -5.8738 1.00000 66 -5.8659 1.00000 67 -5.8082 1.00000 68 -5.7603 1.00000 69 -5.7567 1.00000 70 -5.7532 1.00000 71 -5.7512 1.00000 72 -5.7498 1.00000 73 -5.7150 1.00000 74 -5.4163 1.00000 75 -5.4065 1.00000 76 -5.4044 1.00000 77 -5.4032 1.00000 78 -5.4016 1.00000 79 -5.3994 1.00000 80 -5.3455 1.00000 81 -5.3223 1.00000 82 -5.3174 1.00000 83 -5.2611 1.00000 84 -5.2523 1.00000 85 -5.2489 1.00000 86 -5.2485 1.00000 87 -5.2478 1.00000 88 -5.2314 1.00000 89 -5.2136 1.00000 90 -5.2124 1.00000 91 -5.2085 1.00000 92 -5.2054 1.00000 93 -5.2008 1.00000 94 -5.1981 1.00000 95 -4.9530 1.00000 96 -4.8196 1.00000 97 -4.8069 1.00000 98 -4.8042 1.00000 99 -4.8000 1.00000 100 -4.7947 1.00000 101 -4.7718 1.00000 102 -4.7496 1.00000 103 -4.7481 1.00000 104 -4.7423 1.00000 105 -4.7403 1.00000 106 -4.7375 1.00000 107 -4.7365 1.00000 108 -4.7348 1.00000 109 -4.7309 1.00000 110 -4.7307 1.00000 111 -4.7268 1.00000 112 -4.7224 1.00000 113 -4.6931 1.00000 114 -4.6026 1.00000 115 -4.5958 1.00000 116 -4.5924 1.00000 117 -4.5891 1.00000 118 -4.5881 1.00000 119 -4.5323 1.00000 120 -4.4340 1.00000 121 -4.3221 1.00000 122 -4.3120 1.00000 123 -4.3082 1.00000 124 -4.3035 1.00000 125 -4.3003 1.00000 126 -4.2970 1.00000 127 -4.2941 1.00000 128 -4.2932 1.00000 129 -4.2463 1.00000 130 -4.2091 1.00000 131 -4.2039 1.00000 132 -4.1908 1.00000 133 -4.1596 1.00000 134 -4.1544 1.00000 135 -4.1424 1.00000 136 -4.1411 1.00000 137 -4.1372 1.00000 138 -4.1360 1.00000 139 -4.1123 1.00000 140 -4.0035 1.00000 141 -3.9943 1.00000 142 -3.9900 1.00000 143 -3.9863 1.00000 144 -3.9836 1.00000 145 -3.9779 1.00000 146 -3.9747 1.00000 147 -3.9717 1.00000 148 -3.9538 1.00000 149 -3.8655 1.00000 150 -3.8636 1.00000 151 -3.7709 1.00000 152 -3.7672 1.00000 153 -3.7626 1.00000 154 -3.7610 1.00000 155 -3.7566 1.00000 156 -3.7395 1.00000 157 -3.6827 1.00000 158 -3.6754 1.00000 159 -3.6719 1.00000 160 -3.5321 1.00000 161 -3.5162 1.00000 162 -3.5153 1.00000 163 -3.5127 1.00000 164 -3.5104 1.00000 165 -3.5014 1.00000 166 -3.4407 1.00000 167 -3.4301 1.00000 168 -3.4211 1.00000 169 -3.4190 1.00000 170 -3.4088 1.00000 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Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.66916 E6 (eV) : -19.9029 E8 (eV) : -17.7663 % 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 385542.72869384765.58294************ -219.79754 351.38109 154.13726 Hartree395688.00609395086.04806************ -81.01245 227.80604 187.98862 E(xc) -2991.94570 -2992.70870 -3011.33421 -0.52578 0.43555 -0.18582 Local ************************799151.83377 271.08263 -570.46853 -353.79413 n-local 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0.605E+01 -.283E+01 0.270E-04 0.998E-04 0.319E-03 ----------------------------------------------------------------------------------------------- -.158E+02 0.377E+01 0.377E+02 -.739E-12 0.199E-12 0.455E-12 0.158E+02 -.377E+01 -.377E+02 0.204E-03 0.317E-03 -.758E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08626 6.40097 29.04891 -0.006834 0.006594 -0.189171 9.70054 8.80111 29.04886 -0.001582 -0.003180 -0.191559 8.31480 6.40098 29.04888 0.004482 0.006769 -0.187261 6.92878 8.80131 29.04819 -0.002026 0.003744 -0.219250 12.47212 4.00038 29.04926 -0.010160 -0.003049 -0.182933 11.08605 1.59999 29.04831 -0.021534 -0.006266 -0.220014 9.70053 4.00037 29.04829 -0.002164 -0.001690 -0.217312 2.77108 1.60009 29.04921 -0.009168 -0.000746 -0.185938 15.24393 8.80164 29.04836 -0.002587 0.022089 -0.213037 13.85802 6.40109 29.04912 -0.004980 0.014960 -0.183682 12.47228 8.80130 29.04836 0.000207 0.004650 -0.214820 5.54298 6.40107 29.04902 0.001231 0.013133 -0.182579 8.31501 1.59993 29.04830 0.016801 -0.006811 -0.218490 6.92899 4.00041 29.04904 0.009717 -0.000446 -0.183959 5.54308 1.59994 29.04917 0.007692 -0.006050 -0.183960 4.15702 4.00046 29.04884 -0.002947 0.002274 -0.201190 12.47215 7.20042 2.26616 -0.006074 -0.024397 0.164336 11.08669 4.80064 2.26601 0.013879 0.007882 0.158235 9.70058 7.20074 2.26701 0.002682 -0.009270 0.207999 2.77207 4.79974 2.26853 0.044832 -0.041916 0.278333 11.08604 9.60115 2.26609 -0.016588 -0.007090 0.159558 4.15670 2.40097 2.26822 -0.019389 0.044363 0.260648 8.31505 9.60133 2.26582 0.018681 -0.000459 0.148397 1.38704 2.40095 2.26742 0.080266 0.038090 0.218533 8.31481 4.80075 2.26568 0.006921 0.013525 0.147908 6.92906 7.20090 2.26581 0.014997 -0.003901 0.154301 5.54200 4.79995 2.26749 -0.050427 -0.031810 0.237149 4.15703 7.19955 2.26642 -0.001890 -0.071321 0.184701 9.70098 2.39968 2.26596 0.020090 -0.027846 0.154742 13.85838 9.60151 2.26592 0.016035 0.010735 0.154883 6.92761 2.40053 2.26640 -0.058291 0.020280 0.179182 11.08646 0.00009 2.26561 -0.001712 0.014222 0.142565 5.53315 3.19783 4.53648 -0.001640 0.005315 0.010780 4.15927 5.58856 4.54227 0.002059 -0.003502 0.019622 2.78434 3.20174 4.55142 0.000919 0.001309 0.013360 12.47273 5.59656 4.52449 0.003359 -0.003812 0.026639 6.93488 0.79621 4.51770 -0.000273 0.005388 0.027299 11.09082 7.99592 4.52190 0.005691 0.006280 0.019173 4.15837 0.79074 4.52205 0.000531 0.008468 0.028424 13.86333 7.99702 4.51666 0.001720 0.000603 0.027411 9.70211 5.59289 4.52523 0.000486 -0.008113 0.019001 8.32127 3.18895 4.51132 -0.002813 -0.002589 0.023435 6.93345 5.60005 4.51790 -0.004832 -0.006223 0.023506 11.09136 3.19287 4.51759 -0.000951 -0.002821 0.029972 8.31517 7.99576 4.52320 -0.007181 0.005285 0.020338 1.38531 0.79716 4.51701 -0.001558 0.004287 0.024773 5.54142 7.99993 4.51424 -0.003022 -0.000085 0.028772 9.70311 0.79438 4.52803 0.002118 0.004984 0.019204 6.95667 3.98583 6.78027 -0.011103 0.013085 0.040424 5.55581 1.56522 6.81393 -0.007075 0.014242 0.005637 4.15867 3.98152 6.88500 0.003187 -0.001439 -0.119358 8.32225 1.58479 6.83409 0.001504 0.002454 -0.006351 5.55844 6.40868 6.81148 -0.005880 -0.023200 0.014379 15.24774 8.79109 6.82709 0.003020 0.007531 -0.015359 13.85054 6.40487 6.82020 0.006687 -0.011433 -0.004963 12.47808 8.78766 6.82442 -0.003562 -0.000183 -0.016704 2.76557 1.56629 6.81689 0.007971 0.014770 0.002447 12.45394 3.99064 6.82074 0.014633 -0.001714 -0.005301 11.08854 1.58725 6.82691 -0.007173 -0.003913 -0.009804 9.70772 3.98788 6.82914 -0.005083 0.003481 -0.011397 9.70457 8.78229 6.82561 -0.004618 0.000612 -0.014865 8.32266 6.39073 6.83774 -0.005940 -0.006631 0.007549 6.93229 8.78808 6.82360 0.001330 -0.002144 -0.017185 11.08627 6.39067 6.82811 -0.002185 -0.000772 -0.015259 7.22874 3.38926 9.60069 0.167489 -0.233930 -0.039484 7.22480 4.89557 9.24707 0.160630 0.234301 -0.411916 5.18648 4.14381 9.38881 -0.428576 -0.023358 -0.166075 3.79144 4.91530 9.32027 -0.050695 0.039398 0.038344 6.77832 4.23027 9.81941 -0.579976 0.076696 -1.749017 4.21322 4.05715 9.11776 0.184159 -0.026044 0.135899 8.46995 4.46467 11.73926 1.628511 0.635224 0.056599 6.45106 5.68885 12.48853 -1.029246 3.382779 0.883867 7.05691 4.56198 11.92708 -0.072782 -4.081649 1.279873 ----------------------------------------------------------------------------------- total drift: 0.000300 0.000263 -0.000694 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8759704897 eV energy without entropy= -454.8783210675 energy(sigma->0) = -454.87675402 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.217 7.203 7.797 2 0.376 0.217 7.204 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.797 6 0.376 0.216 7.206 7.799 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.216 7.206 7.798 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.217 7.206 7.798 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.217 7.204 7.798 17 0.367 0.276 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.275 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.193 7.832 36 0.365 0.273 7.198 7.836 37 0.365 0.273 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 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.198 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 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 0.239 7.168 7.760 52 0.376 0.215 7.204 7.795 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 7.801 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 7.792 60 0.376 0.217 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.152 0.619 0.354 2.125 66 1.147 0.631 0.349 2.127 67 1.125 0.700 0.326 2.152 68 1.169 0.624 0.350 2.142 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.629 0.000 0.783 72 0.154 0.632 0.000 0.786 73 0.521 0.706 0.134 1.362 -------------------------------------------------- tot 29.44 21.54 462.37 513.36 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 0.000 0.000 0.000 0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 0.000 0.000 67 0.000 -0.000 0.000 0.000 68 -0.000 0.000 -0.000 -0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 4817.756 User time (sec): 4328.563 System time (sec): 489.193 Elapsed time (sec): 4823.615 Maximum memory used (kb): 220364. Average memory used (kb): N/A Minor page faults: 170035 Major page faults: 6 Voluntary context switches: 3470