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 17:53:30 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 24 2.77 19 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 2.76 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 37 2.77 32 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.76 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- 55 2.75 50 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 0.99 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 0.99 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) 0.666609720 0.666659610 0.999879240 0.416635120 0.916633840 0.999877410 0.416633520 0.666660490 0.999878070 0.166621450 0.916655630 0.999854140 0.916620360 0.416637830 0.999891980 0.916601160 0.166638000 0.999858630 0.666632830 0.416636900 0.999857500 0.166615150 0.166648500 0.999890220 0.916601810 0.916689040 0.999860130 0.916606590 0.666671490 0.999886550 0.666626740 0.916653430 0.999860140 0.166619590 0.666669490 0.999882910 0.666666490 0.166631010 0.999858180 0.416647480 0.416641500 0.999883750 0.416647970 0.166631830 0.999888600 0.166622230 0.416646360 0.999876990 0.749981240 0.749921980 0.078002700 0.749986160 0.499984860 0.077997720 0.499978540 0.749955400 0.078032110 0.000083550 0.499890580 0.078085080 0.499939950 0.999958360 0.078000530 0.249886760 0.250060020 0.078074370 0.249997880 0.999977630 0.077991140 0.000075750 0.250058040 0.078046620 0.499966920 0.499996010 0.077985950 0.249987840 0.749972960 0.077990500 0.249909650 0.499912980 0.078048510 0.000031590 0.749830920 0.078011710 0.750030140 0.249924930 0.077995720 0.749976560 0.999996150 0.077994370 0.499835680 0.250014290 0.078010900 0.999953320 0.000008740 0.077983430 0.332541680 0.333051860 0.156149630 0.084124570 0.582048640 0.156348620 0.084405820 0.333460060 0.156665110 0.833554010 0.582880320 0.155737260 0.584037050 0.082924630 0.155503520 0.583963950 0.832773540 0.155647850 0.333890600 0.082354760 0.155653440 0.833977100 0.832889320 0.155467290 0.583844990 0.582497680 0.155762230 0.584482530 0.332127880 0.155283550 0.333748370 0.583244810 0.155509880 0.834131870 0.332536000 0.155499630 0.333617590 0.832757530 0.155692340 0.083435990 0.083022900 0.155479610 0.083218180 0.833191850 0.155383730 0.833817350 0.082734260 0.155858830 0.419903220 0.415122660 0.233378510 0.419602510 0.163017830 0.234540100 0.167756330 0.414674750 0.236986870 0.668106120 0.165056160 0.235233880 0.167616770 0.667463760 0.234454850 0.917494910 0.915591700 0.234992640 0.915734410 0.667066850 0.234755370 0.667859370 0.915234180 0.234900740 0.167877060 0.163129290 0.234642710 0.915487310 0.415623980 0.234774890 0.917489060 0.165311460 0.234986730 0.667929760 0.415337370 0.235063490 0.417978270 0.914675150 0.234941740 0.417875470 0.665592720 0.235359350 0.167627060 0.915277990 0.234872580 0.667146530 0.665587840 0.235027940 0.475531420 0.353016280 0.330448040 0.396738270 0.509898120 0.318284840 0.252038990 0.431598480 0.323167340 0.086017450 0.511967520 0.320807280 0.391127270 0.440561150 0.337989360 0.168698050 0.422582800 0.313837510 0.531357070 0.464963650 0.404082360 0.285935680 0.592136650 0.429796670 0.398814440 0.475466220 0.410577300 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) 0.66660972 0.66665961 0.99987924 0.41663512 0.91663384 0.99987741 0.41663352 0.66666049 0.99987807 0.16662145 0.91665563 0.99985414 0.91662036 0.41663783 0.99989198 0.91660116 0.16663800 0.99985863 0.66663283 0.41663690 0.99985750 0.16661515 0.16664850 0.99989022 0.91660181 0.91668904 0.99986013 0.91660659 0.66667149 0.99988655 0.66662674 0.91665343 0.99986014 0.16661959 0.66666949 0.99988291 0.66666649 0.16663101 0.99985818 0.41664748 0.41664150 0.99988375 0.41664797 0.16663183 0.99988860 0.16662223 0.41664636 0.99987699 0.74998124 0.74992198 0.07800270 0.74998616 0.49998486 0.07799772 0.49997854 0.74995540 0.07803211 0.00008355 0.49989058 0.07808508 0.49993995 0.99995836 0.07800053 0.24988676 0.25006002 0.07807437 0.24999788 0.99997763 0.07799114 0.00007575 0.25005804 0.07804662 0.49996692 0.49999601 0.07798595 0.24998784 0.74997296 0.07799050 0.24990965 0.49991298 0.07804851 0.00003159 0.74983092 0.07801171 0.75003014 0.24992493 0.07799572 0.74997656 0.99999615 0.07799437 0.49983568 0.25001429 0.07801090 0.99995332 0.00000874 0.07798343 0.33254168 0.33305186 0.15614963 0.08412457 0.58204864 0.15634862 0.08440582 0.33346006 0.15666511 0.83355401 0.58288032 0.15573726 0.58403705 0.08292463 0.15550352 0.58396395 0.83277354 0.15564785 0.33389060 0.08235476 0.15565344 0.83397710 0.83288932 0.15546729 0.58384499 0.58249768 0.15576223 0.58448253 0.33212788 0.15528355 0.33374837 0.58324481 0.15550988 0.83413187 0.33253600 0.15549963 0.33361759 0.83275753 0.15569234 0.08343599 0.08302290 0.15547961 0.08321818 0.83319185 0.15538373 0.83381735 0.08273426 0.15585883 0.41990322 0.41512266 0.23337851 0.41960251 0.16301783 0.23454010 0.16775633 0.41467475 0.23698687 0.66810612 0.16505616 0.23523388 0.16761677 0.66746376 0.23445485 0.91749491 0.91559170 0.23499264 0.91573441 0.66706685 0.23475537 0.66785937 0.91523418 0.23490074 0.16787706 0.16312929 0.23464271 0.91548731 0.41562398 0.23477489 0.91748906 0.16531146 0.23498673 0.66792976 0.41533737 0.23506349 0.41797827 0.91467515 0.23494174 0.41787547 0.66559272 0.23535935 0.16762706 0.91527799 0.23487258 0.66714653 0.66558784 0.23502794 0.47553142 0.35301628 0.33044804 0.39673827 0.50989812 0.31828484 0.25203899 0.43159848 0.32316734 0.08601745 0.51196752 0.32080728 0.39112727 0.44056115 0.33798936 0.16869805 0.42258280 0.31383751 0.53135707 0.46496365 0.40408236 0.28593568 0.59213665 0.42979667 0.39881444 0.47546622 0.41057730 position of ions in cartesian coordinates (Angst): 11.08622951 6.40095694 29.04890165 9.70050576 8.80109377 29.04884849 8.31477326 6.40096539 29.04886766 6.92875000 8.80130298 29.04817244 12.47208923 4.00036356 29.04927178 11.08601481 1.59998093 29.04830288 9.70049734 4.00035463 29.04827005 2.77105313 1.60008175 29.04922065 15.24389245 8.80162377 29.04834646 13.85798566 6.40107100 29.04911402 12.47224644 8.80128186 29.04834675 5.54294371 6.40105180 29.04900827 8.31497537 1.59991381 29.04828981 6.92896026 4.00039879 29.04903268 5.54304959 1.59992169 29.04917358 4.15698226 4.00044546 29.04883628 12.47212199 7.20040367 2.26616642 11.08666262 4.80062315 2.26602174 9.70055232 7.20072455 2.26702085 2.77204474 4.79971792 2.26855976 11.08600339 9.60113723 2.26610338 4.15666473 2.40096054 2.26824861 8.31502748 9.60132225 2.26583058 1.38702407 2.40094153 2.26744240 8.31478612 4.80073021 2.26567980 6.92902778 7.20089315 2.26581198 5.54196590 4.79993299 2.26749731 4.15700044 7.19952935 2.26642819 9.70095550 2.39966347 2.26596364 13.85834376 9.60150007 2.26592442 6.92756991 2.40052147 2.26640465 11.08643090 0.00008392 2.26560658 5.53311268 3.19780977 4.53652308 4.15923822 5.58856158 4.54230421 2.78431805 3.20172912 4.55149901 12.47269785 5.59654698 4.52454273 6.93484890 0.79620391 4.51775202 11.09078838 7.99590599 4.52194516 4.15834118 0.79073228 4.52210756 13.86330099 7.99701766 4.51669945 9.70207777 5.59287305 4.52526817 8.32123365 3.18893814 4.51136136 6.93342324 5.60004665 4.51793680 11.09133331 3.19285672 4.51763901 8.31513458 7.99575227 4.52323770 1.38527977 0.79714745 4.51705738 5.54138899 7.99992241 4.51427183 9.70308280 0.79437606 4.52807463 6.95663671 3.98581560 6.78020816 5.55577225 1.56522173 6.81395515 4.15862639 3.98151497 6.88503972 8.32220630 1.58479283 6.83411113 5.55840234 6.40867801 6.81147843 15.24771111 8.79108762 6.82710253 13.85050754 6.40486707 6.82020926 12.47804495 8.78765488 6.82443261 2.76553524 1.56629192 6.81693622 12.45390700 3.99062904 6.82077637 11.08850526 1.58724411 6.82693083 9.70767239 3.98787714 6.82916089 9.70453923 8.78228733 6.82562376 8.32262350 6.39071315 6.83775634 6.93226221 8.78807552 6.82361450 11.08623976 6.39066630 6.82812808 7.22909739 3.38949889 9.60031195 7.22519225 4.89580569 9.24694167 5.18687567 4.14400879 9.38879007 3.79173321 4.91567511 9.32022464 6.77861763 4.23006420 9.81940547 4.21290503 4.05744441 9.11773602 8.46860544 4.46436571 11.73956640 6.45262019 5.68542198 12.48662908 7.05733902 4.56520652 11.92826006 -------------------------------------------------------------------------------------------------------- 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) : 0.4226136E+04 (-0.2538936E+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] -14409.628826 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 = 1353.65211538 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400432.16151362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.65019290 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00078856 eigenvalues EBANDS = 2455.94333679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.13551708 eV energy without entropy = 4226.13472852 energy(sigma->0) = 4226.13525423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4330169E+04 (-0.3930019E+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] -14409.628826 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 = 1353.65211538 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400432.16151362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.65019290 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00071081 eigenvalues EBANDS = -1874.22454531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.03386439 eV energy without entropy = -104.03315358 energy(sigma->0) = -104.03362745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3220064E+03 (-0.3015130E+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] -14409.628826 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 = 1353.65211538 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400432.16151362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.65019290 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01369044 eigenvalues EBANDS = -2196.24537175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.04028958 eV energy without entropy = -426.05398002 energy(sigma->0) = -426.04485306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8461444E+01 (-0.8358526E+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] -14409.628826 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 = 1353.65211538 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400432.16151362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.65019290 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01795773 eigenvalues EBANDS = -2204.71108262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.50173317 eV energy without entropy = -434.51969089 energy(sigma->0) = -434.50771908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.2861585E+00 (-0.2854062E+00) number of electron 674.0000014 magnetization 69.7982489 augmentation part 188.7490201 magnetization 54.5605391 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14409.628826 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) = 0.10300E+02 rms(broyden)= 0.10300E+02 rms(prec ) = 0.10364E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211538 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400432.16151362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.65019290 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01810267 eigenvalues EBANDS = -2204.99738609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.78789168 eV energy without entropy = -434.80599435 energy(sigma->0) = -434.79392591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.5597883E+02 (-0.1099586E+02) number of electron 674.0000015 magnetization 66.3460308 augmentation part 198.5058773 magnetization 48.3669811 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.223467 electrons x Angstroem Tr[quadrupol] -14399.718302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001461 eV added-field ion interaction 2.713334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69466E+01 rms(broyden)= 0.69464E+01 rms(prec ) = 0.71693E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0800 1.0800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.36405472 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399703.54752514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.21331106 PAW double counting = 52360.83598182 -50652.38367361 entropy T*S EENTRO = 0.00085310 eigenvalues EBANDS = -2798.49073945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.80906414 eV energy without entropy = -378.80991723 energy(sigma->0) = -378.80934850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) :-0.1951935E+03 (-0.2251485E+02) number of electron 674.0000014 magnetization 64.1291285 augmentation part 190.8724991 magnetization 46.0927032 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -3.336603 electrons x Angstroem Tr[quadrupol] -14417.589329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.325692 eV added-field ion interaction -70.378428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10572E+02 rms(broyden)= 0.10571E+02 rms(prec ) = 0.12925E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8481 1.3907 0.3054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.94806190 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400472.45251186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.63421824 PAW double counting = 57969.46274380 -56308.29099079 entropy T*S EENTRO = 0.01038082 eigenvalues EBANDS = -2090.51316815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -574.00259269 eV energy without entropy = -574.01297351 energy(sigma->0) = -574.00605296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) : 0.5061501E+02 (-0.1129473E+02) number of electron 674.0000016 magnetization 62.5305095 augmentation part 198.3631240 magnetization 48.8314291 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.773902 electrons x Angstroem Tr[quadrupol] -14416.720774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.416657 eV added-field ion interaction 135.901584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89991E+01 rms(broyden)= 0.89980E+01 rms(prec ) = 0.11196E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7572 1.6445 0.4478 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1489.13710844 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400003.55985582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.17035142 PAW double counting = 60816.77709869 -59186.61493616 entropy T*S EENTRO = 0.00140712 eigenvalues EBANDS = -2686.49743422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -523.38758717 eV energy without entropy = -523.38899430 energy(sigma->0) = -523.38805621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) : 0.1285499E+03 (-0.4533353E+01) number of electron 674.0000015 magnetization 60.2356244 augmentation part 201.6658357 magnetization 46.3869544 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.961818 electrons x Angstroem Tr[quadrupol] -14404.966408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027063 eV added-field ion interaction -31.766221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40955E+01 rms(broyden)= 0.40943E+01 rms(prec ) = 0.54682E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7911 1.9393 0.6962 0.3909 0.1378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.85889761 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399786.37065097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.50904904 PAW double counting = 62239.59976764 -60624.44661890 entropy T*S EENTRO = -0.01374848 eigenvalues EBANDS = -2594.17301826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.83764895 eV energy without entropy = -394.82390048 energy(sigma->0) = -394.83306613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10460 total energy-change (2. order) :-0.2883039E+02 (-0.4668519E+01) number of electron 674.0000016 magnetization 58.5966798 augmentation part 199.5800889 magnetization 44.3206312 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.199915 electrons x Angstroem Tr[quadrupol] -14421.864171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.042121 eV added-field ion interaction 39.629929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56987E+01 rms(broyden)= 0.56985E+01 rms(prec ) = 0.73644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7370 2.1088 0.7794 0.3528 0.3162 0.1277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.23998958 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400162.27951943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.40582866 PAW double counting = 62750.83382629 -61133.64345896 entropy T*S EENTRO = -0.00733412 eigenvalues EBANDS = -2319.41604043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.66803505 eV energy without entropy = -423.66070093 energy(sigma->0) = -423.66559034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9651 total energy-change (2. order) : 0.4333169E+02 (-0.1089012E+01) number of electron 674.0000015 magnetization 57.8615449 augmentation part 200.6727055 magnetization 43.4120034 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.184228 electrons x Angstroem Tr[quadrupol] -14416.574717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000993 eV added-field ion interaction -2.236895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28343E+01 rms(broyden)= 0.28342E+01 rms(prec ) = 0.32283E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6857 1.8852 0.7664 0.7664 0.2837 0.2837 0.1287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.41429421 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400114.23063784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.91582425 PAW double counting = 63248.02984971 -61634.85939953 entropy T*S EENTRO = 0.01081213 eigenvalues EBANDS = -2279.81575853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.33634223 eV energy without entropy = -380.34715436 energy(sigma->0) = -380.33994627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) : 0.4399453E+01 (-0.6104405E+00) number of electron 674.0000015 magnetization 56.7661539 augmentation part 200.9677442 magnetization 39.9673280 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.089190 electrons x Angstroem Tr[quadrupol] -14412.754335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction 0.816833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21587E+01 rms(broyden)= 0.21585E+01 rms(prec ) = 0.26832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6481 1.9628 0.7090 0.7090 0.4713 0.2785 0.2785 0.1278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46878244 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400027.12996154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.31821253 PAW double counting = 62793.51938858 -61173.47580791 entropy T*S EENTRO = -0.00196446 eigenvalues EBANDS = -2374.83421242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.93688942 eV energy without entropy = -375.93492496 energy(sigma->0) = -375.93623460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) :-0.2494958E+01 (-0.3004791E+00) number of electron 674.0000015 magnetization 55.2510008 augmentation part 200.9299191 magnetization 39.7141055 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.013804 electrons x Angstroem Tr[quadrupol] -14410.685321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.085237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15945E+01 rms(broyden)= 0.15944E+01 rms(prec ) = 0.17316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6513 2.0821 0.7497 0.7497 0.6950 0.2869 0.2869 0.1280 0.2318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73741374 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399982.14312249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.10566260 PAW double counting = 62895.44975651 -61275.16591501 entropy T*S EENTRO = -0.00684662 eigenvalues EBANDS = -2418.60746925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.43184716 eV energy without entropy = -378.42500054 energy(sigma->0) = -378.42956495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) :-0.1807456E+01 (-0.1271027E+00) number of electron 674.0000015 magnetization 52.8363367 augmentation part 200.8684525 magnetization 36.6398943 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.067788 electrons x Angstroem Tr[quadrupol] -14410.297411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -1.227579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10957E+01 rms(broyden)= 0.10956E+01 rms(prec ) = 0.11850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6601 2.1281 0.8175 0.8175 0.6305 0.6305 0.2854 0.2854 0.1280 0.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42446819 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399983.10722012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.70629318 PAW double counting = 63168.56845367 -61550.57020680 entropy T*S EENTRO = -0.00437685 eigenvalues EBANDS = -2413.45538815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.23930352 eV energy without entropy = -380.23492667 energy(sigma->0) = -380.23784457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3522695E+01 (-0.8142118E-01) number of electron 674.0000015 magnetization 50.3880727 augmentation part 200.7582260 magnetization 34.2029377 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.029389 electrons x Angstroem Tr[quadrupol] -14410.162439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 0.707585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10891E+01 rms(broyden)= 0.10891E+01 rms(prec ) = 0.12388E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6881 2.1396 0.9085 0.9085 0.7643 0.7643 0.4977 0.2817 0.2817 0.1280 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35974201 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399997.28166869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.70344658 PAW double counting = 63253.45683777 -61635.92429039 entropy T*S EENTRO = -0.00929941 eigenvalues EBANDS = -2402.26543945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76199822 eV energy without entropy = -383.75269881 energy(sigma->0) = -383.75889842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10782 total energy-change (2. order) :-0.3018225E+01 (-0.1068061E+00) number of electron 674.0000015 magnetization 47.2399871 augmentation part 200.4923428 magnetization 31.8691133 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.198339 electrons x Angstroem Tr[quadrupol] -14410.425180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001151 eV added-field ion interaction 5.958824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96717E+00 rms(broyden)= 0.96713E+00 rms(prec ) = 0.10454E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 2.0510 1.6470 0.6993 0.6993 0.7863 0.7863 0.2852 0.2852 0.1280 0.2376 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.60985532 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400019.71998907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.14882917 PAW double counting = 63216.50072168 -61598.06702435 entropy T*S EENTRO = -0.00387924 eigenvalues EBANDS = -2387.44741013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.78022325 eV energy without entropy = -386.77634402 energy(sigma->0) = -386.77893017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10987 total energy-change (2. order) :-0.4202067E+01 (-0.1119995E+00) number of electron 674.0000015 magnetization 44.9873576 augmentation part 200.2900203 magnetization 30.2917217 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.264731 electrons x Angstroem Tr[quadrupol] -14410.138290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002050 eV added-field ion interaction 8.743341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72981E+00 rms(broyden)= 0.72979E+00 rms(prec ) = 0.80058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7207 2.0460 2.0460 0.6771 0.6771 0.7853 0.7853 0.4738 0.2843 0.2843 0.1280 0.2585 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.39347245 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400030.71387773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.58261971 PAW double counting = 63103.56756382 -61483.55673609 entropy T*S EENTRO = -0.00308586 eigenvalues EBANDS = -2382.45091971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.98229005 eV energy without entropy = -390.97920419 energy(sigma->0) = -390.98126143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10853 total energy-change (2. order) :-0.2786870E+01 (-0.6588847E-01) number of electron 674.0000015 magnetization 42.3378793 augmentation part 200.2405301 magnetization 28.2811996 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.276256 electrons x Angstroem Tr[quadrupol] -14409.915111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002233 eV added-field ion interaction 9.123981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61484E+00 rms(broyden)= 0.61483E+00 rms(prec ) = 0.65875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7281 2.1677 2.1677 0.8360 0.8360 0.7156 0.7156 0.5224 0.3748 0.2822 0.2822 0.1280 0.2319 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.77393019 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400028.29637229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.78380182 PAW double counting = 62990.74789693 -61369.48153987 entropy T*S EENTRO = -0.01097347 eigenvalues EBANDS = -2387.48457718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.76916051 eV energy without entropy = -393.75818704 energy(sigma->0) = -393.76550269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11444 total energy-change (2. order) :-0.3481336E+01 (-0.7525436E-01) number of electron 674.0000015 magnetization 40.5241480 augmentation part 200.2161358 magnetization 27.6733604 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.320946 electrons x Angstroem Tr[quadrupol] -14410.226091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003013 eV added-field ion interaction 15.387868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60034E+00 rms(broyden)= 0.60033E+00 rms(prec ) = 0.62165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 2.1376 2.1376 0.9144 0.9144 0.7297 0.7297 0.5183 0.5183 0.2828 0.2828 0.1280 0.2002 0.2270 0.2270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.03703664 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400027.30182032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.36153135 PAW double counting = 62904.21154690 -61282.04213063 entropy T*S EENTRO = -0.01582966 eigenvalues EBANDS = -2396.69950378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.25049613 eV energy without entropy = -397.23466647 energy(sigma->0) = -397.24521958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10879 total energy-change (2. order) :-0.1626463E+01 (-0.3132676E-01) number of electron 674.0000015 magnetization 37.8927487 augmentation part 200.2116237 magnetization 25.7647558 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.344736 electrons x Angstroem Tr[quadrupol] -14410.427697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003477 eV added-field ion interaction 17.557042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55041E+00 rms(broyden)= 0.55040E+00 rms(prec ) = 0.57814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7423 2.1245 2.1245 1.1777 1.1777 0.7630 0.7630 0.6292 0.6292 0.3732 0.2840 0.2840 0.1280 0.2590 0.2054 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.20574708 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400028.72550800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.21089677 PAW double counting = 62891.50408157 -61269.27233594 entropy T*S EENTRO = -0.01800086 eigenvalues EBANDS = -2397.98051302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.87695905 eV energy without entropy = -398.85895819 energy(sigma->0) = -398.87095876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11589 total energy-change (2. order) :-0.2154101E+01 (-0.5285661E-01) number of electron 674.0000015 magnetization 27.5200013 augmentation part 200.1855627 magnetization 16.4366867 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.337287 electrons x Angstroem Tr[quadrupol] -14410.489617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003328 eV added-field ion interaction 16.171359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49795E+00 rms(broyden)= 0.49794E+00 rms(prec ) = 0.51154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8976 4.2159 2.3723 1.3281 1.3281 0.7175 0.7175 0.8297 0.5862 0.5862 0.1280 0.2836 0.2836 0.3316 0.2455 0.2050 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.82021276 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400031.56659044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.63417094 PAW double counting = 62885.78848049 -61263.63450631 entropy T*S EENTRO = -0.01457014 eigenvalues EBANDS = -2394.25693082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.03106015 eV energy without entropy = -401.01649001 energy(sigma->0) = -401.02620344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14539 total energy-change (2. order) :-0.6064557E+01 (-0.4944422E+00) number of electron 674.0000015 magnetization 20.9171403 augmentation part 199.9837394 magnetization 13.4384320 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.237856 electrons x Angstroem Tr[quadrupol] -14410.426889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001655 eV added-field ion interaction 11.404088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69571E+00 rms(broyden)= 0.69569E+00 rms(prec ) = 0.79104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0526 7.1689 2.2936 1.4415 1.4415 0.8751 0.7322 0.7322 0.5715 0.5715 0.4203 0.1280 0.2835 0.2835 0.2974 0.2473 0.2029 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.05461467 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400032.07528150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.00649004 PAW double counting = 62662.04435442 -61037.89108548 entropy T*S EENTRO = -0.01337460 eigenvalues EBANDS = -2393.42000843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.09561751 eV energy without entropy = -407.08224292 energy(sigma->0) = -407.09115932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13503 total energy-change (2. order) :-0.1684157E+01 (-0.1625847E+00) number of electron 674.0000015 magnetization 18.1764230 augmentation part 199.8335873 magnetization 13.4565889 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.200003 electrons x Angstroem Tr[quadrupol] -14410.910724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001170 eV added-field ion interaction 6.605567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67265E+00 rms(broyden)= 0.67264E+00 rms(prec ) = 0.73726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0656 8.1178 2.2874 1.5100 1.5100 0.8487 0.7378 0.7378 0.5800 0.5800 0.4099 0.2833 0.2833 0.1280 0.2791 0.2620 0.2012 0.2067 0.2180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.25657886 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400037.93423902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.02878778 PAW double counting = 62561.71189351 -60936.84837710 entropy T*S EENTRO = -0.02564926 eigenvalues EBANDS = -2384.16744309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.77977496 eV energy without entropy = -408.75412571 energy(sigma->0) = -408.77122521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11226 total energy-change (2. order) :-0.1265418E+01 (-0.2167956E-01) number of electron 674.0000015 magnetization 16.9035134 augmentation part 199.7896090 magnetization 13.4630178 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.178980 electrons x Angstroem Tr[quadrupol] -14411.312657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000937 eV added-field ion interaction 5.911223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59792E+00 rms(broyden)= 0.59792E+00 rms(prec ) = 0.63070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0476 8.5171 2.2933 1.5504 1.5504 0.7409 0.7409 0.8285 0.6064 0.6064 0.3534 0.1280 0.2837 0.2837 0.2794 0.2794 0.2373 0.2253 0.2004 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.56246819 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400040.00822058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.76702231 PAW double counting = 62540.02945573 -60915.26606111 entropy T*S EENTRO = -0.02354226 eigenvalues EBANDS = -2381.30498811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04519247 eV energy without entropy = -410.02165021 energy(sigma->0) = -410.03734505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10454 total energy-change (2. order) :-0.9622561E+00 (-0.5071905E-02) number of electron 674.0000015 magnetization 13.2720685 augmentation part 199.7927045 magnetization 10.3464656 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.161054 electrons x Angstroem Tr[quadrupol] -14411.406373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000759 eV added-field ion interaction 5.319169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58354E+00 rms(broyden)= 0.58354E+00 rms(prec ) = 0.61445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1166 9.9164 2.3069 1.6471 1.6471 0.7545 0.7545 0.8260 0.6359 0.6359 0.5174 0.5174 0.3685 0.2836 0.2836 0.1280 0.2847 0.2478 0.2029 0.2029 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.97059208 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400038.14310382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.78841846 PAW double counting = 62525.13488354 -60900.44574015 entropy T*S EENTRO = -0.01883757 eigenvalues EBANDS = -2382.49233448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.00744858 eV energy without entropy = -410.98861101 energy(sigma->0) = -411.00116939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12137 total energy-change (2. order) :-0.8304857E+00 (-0.2055608E-01) number of electron 674.0000015 magnetization 6.4864647 augmentation part 199.8192789 magnetization 4.5304251 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.117729 electrons x Angstroem Tr[quadrupol] -14411.539296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction 3.888254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57710E+00 rms(broyden)= 0.57710E+00 rms(prec ) = 0.61708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 13.3865 2.1749 1.9267 1.9267 0.8828 0.8507 0.8507 0.7094 0.7094 0.5983 0.5983 0.4426 0.2836 0.2836 0.1280 0.3232 0.2554 0.2444 0.2030 0.2030 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54003005 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400029.61832419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96819909 PAW double counting = 62469.13866482 -60844.52078960 entropy T*S EENTRO = -0.00163353 eigenvalues EBANDS = -2389.54275428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.83793426 eV energy without entropy = -411.83630073 energy(sigma->0) = -411.83738975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12886 total energy-change (2. order) :-0.4142170E+00 (-0.2656263E-01) number of electron 674.0000015 magnetization 6.4103375 augmentation part 199.9280553 magnetization 5.5534615 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.073650 electrons x Angstroem Tr[quadrupol] -14411.902371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction 2.432453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45874E+00 rms(broyden)= 0.45874E+00 rms(prec ) = 0.48914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 14.2476 2.1009 1.9987 1.9987 0.8875 0.8875 0.8936 0.7167 0.7167 0.6065 0.6065 0.3992 0.3992 0.2837 0.2837 0.1280 0.3163 0.2521 0.2414 0.2028 0.2028 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.08447599 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400011.82800694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.06974442 PAW double counting = 62458.01944391 -60834.56122663 entropy T*S EENTRO = 0.00104449 eigenvalues EBANDS = -2404.23629986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.25215126 eV energy without entropy = -412.25319574 energy(sigma->0) = -412.25249942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10633 total energy-change (2. order) :-0.8072146E+00 (-0.5939230E-02) number of electron 674.0000015 magnetization 6.1182669 augmentation part 199.9305220 magnetization 5.2525701 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.097093 electrons x Angstroem Tr[quadrupol] -14411.915703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction 3.206722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38217E+00 rms(broyden)= 0.38217E+00 rms(prec ) = 0.41877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 15.3550 2.1162 2.0413 2.0413 0.9545 0.9545 0.8427 0.7331 0.7331 0.6504 0.6504 0.4614 0.4614 0.2836 0.2836 0.3472 0.1280 0.2948 0.2474 0.2348 0.2028 0.2028 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.85862846 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -400006.07502533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.08646848 PAW double counting = 62535.22291553 -60912.74398061 entropy T*S EENTRO = 0.00277664 eigenvalues EBANDS = -2409.60982236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.05936582 eV energy without entropy = -413.06214246 energy(sigma->0) = -413.06029137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.8278017E+00 (-0.4321381E-02) number of electron 674.0000015 magnetization 4.3799246 augmentation part 199.9607728 magnetization 3.5508512 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.101785 electrons x Angstroem Tr[quadrupol] -14411.921811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000303 eV added-field ion interaction 6.702234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37370E+00 rms(broyden)= 0.37370E+00 rms(prec ) = 0.41067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 17.9033 2.1985 2.1985 2.1440 1.1081 1.1081 0.7448 0.7448 0.7650 0.7650 0.6797 0.5323 0.5323 0.3857 0.2836 0.2836 0.1280 0.3099 0.2520 0.2441 0.2029 0.2029 0.1896 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.35411320 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399993.64299621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14526293 PAW double counting = 62560.18871454 -60938.18965989 entropy T*S EENTRO = 0.00609970 eigenvalues EBANDS = -2424.94737516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.88716752 eV energy without entropy = -413.89326722 energy(sigma->0) = -413.88920075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.7767060E+00 (-0.7039753E-02) number of electron 674.0000015 magnetization 2.5165322 augmentation part 200.0487014 magnetization 1.9060590 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.098814 electrons x Angstroem Tr[quadrupol] -14411.208644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000286 eV added-field ion interaction 5.032500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25999E+00 rms(broyden)= 0.25998E+00 rms(prec ) = 0.27911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5649 21.6658 2.4197 2.4197 2.0006 1.3632 1.3632 0.8223 0.8223 0.7355 0.7355 0.6388 0.5576 0.5576 0.4572 0.2836 0.2836 0.3437 0.1280 0.2979 0.2483 0.2382 0.2029 0.2029 0.1629 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.68439677 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399963.83536404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03294364 PAW double counting = 62574.76440797 -60953.50546003 entropy T*S EENTRO = 0.00448231 eigenvalues EBANDS = -2452.00795351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66387353 eV energy without entropy = -414.66835583 energy(sigma->0) = -414.66536763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11268 total energy-change (2. order) :-0.7688715E+00 (-0.7176376E-02) number of electron 674.0000015 magnetization 2.3715891 augmentation part 200.1391605 magnetization 2.1126740 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.118574 electrons x Angstroem Tr[quadrupol] -14410.869691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000411 eV added-field ion interaction 8.161527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17113E+00 rms(broyden)= 0.17112E+00 rms(prec ) = 0.19318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5504 22.1969 2.5336 2.5336 1.7638 1.5013 1.5013 0.8373 0.8373 0.7302 0.7302 0.6430 0.5689 0.5689 0.4207 0.4207 0.2836 0.2836 0.1280 0.3082 0.2942 0.2459 0.2403 0.2028 0.2028 0.1629 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.81329728 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399933.79587794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88752795 PAW double counting = 62613.12218753 -60992.78430147 entropy T*S EENTRO = 0.00437590 eigenvalues EBANDS = -2483.87862768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43274507 eV energy without entropy = -415.43712097 energy(sigma->0) = -415.43420370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10276 total energy-change (2. order) :-0.5117592E+00 (-0.1482765E-02) number of electron 674.0000015 magnetization 2.5161801 augmentation part 200.1523295 magnetization 2.2779721 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.132909 electrons x Angstroem Tr[quadrupol] -14410.367545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000517 eV added-field ion interaction 5.975800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14877E+00 rms(broyden)= 0.14877E+00 rms(prec ) = 0.18047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 22.4681 2.6429 2.6429 1.6092 1.6092 1.6244 0.8324 0.8324 0.7258 0.7258 0.6488 0.6488 0.6438 0.4958 0.4958 0.3611 0.2836 0.2836 0.1280 0.3133 0.2744 0.2485 0.2370 0.2029 0.2029 0.1629 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.62746477 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399922.10110845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28282557 PAW double counting = 62644.70981205 -61024.69503581 entropy T*S EENTRO = 0.00349494 eigenvalues EBANDS = -2492.97063070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94450428 eV energy without entropy = -415.94799922 energy(sigma->0) = -415.94566926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10416 total energy-change (2. order) :-0.2298471E+00 (-0.8525495E-03) number of electron 674.0000015 magnetization 2.4940249 augmentation part 200.1592830 magnetization 2.2034795 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.153364 electrons x Angstroem Tr[quadrupol] -14409.902083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000688 eV added-field ion interaction 5.522786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13949E+00 rms(broyden)= 0.13948E+00 rms(prec ) = 0.16493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5189 22.7848 2.6898 2.6898 1.7033 1.7033 1.5630 0.7311 0.7311 0.8265 0.8265 0.7542 0.7542 0.6250 0.5213 0.5213 0.3806 0.2836 0.2836 0.3182 0.1280 0.2865 0.2484 0.2379 0.2030 0.2030 0.1981 0.1629 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.17427965 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399910.22144360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02508319 PAW double counting = 62661.67671602 -61041.74073111 entropy T*S EENTRO = 0.00227867 eigenvalues EBANDS = -2504.28920755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17435137 eV energy without entropy = -416.17663004 energy(sigma->0) = -416.17511093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10785 total energy-change (2. order) :-0.1333617E+00 (-0.8584702E-03) number of electron 674.0000015 magnetization 2.0974532 augmentation part 200.1690318 magnetization 1.7854916 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.175292 electrons x Angstroem Tr[quadrupol] -14409.251702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000899 eV added-field ion interaction 5.266413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10716E+00 rms(broyden)= 0.10716E+00 rms(prec ) = 0.12033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 23.2516 2.6595 2.6595 1.8604 1.8604 1.5248 0.9153 0.9153 0.7359 0.7359 0.8216 0.8216 0.5803 0.5304 0.5304 0.4656 0.3584 0.2836 0.2836 0.1280 0.3107 0.2739 0.2475 0.2388 0.2029 0.2029 0.1629 0.1679 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.91769650 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399893.41004242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84642161 PAW double counting = 62674.86815789 -61054.97704284 entropy T*S EENTRO = 0.00249831 eigenvalues EBANDS = -2520.75407551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30771310 eV energy without entropy = -416.31021141 energy(sigma->0) = -416.30854587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10835 total energy-change (2. order) :-0.1051958E+00 (-0.6968741E-03) number of electron 674.0000015 magnetization 1.4879090 augmentation part 200.1848821 magnetization 1.2340210 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.196459 electrons x Angstroem Tr[quadrupol] -14408.906482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001129 eV added-field ion interaction 9.419285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88532E-01 rms(broyden)= 0.88530E-01 rms(prec ) = 0.96860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 23.6170 2.5469 2.5469 2.0262 2.0262 1.6693 1.0493 1.0493 0.7347 0.7347 0.8165 0.8165 0.5460 0.5460 0.5352 0.5352 0.2836 0.2836 0.3734 0.1280 0.3349 0.3042 0.2684 0.2474 0.2377 0.2029 0.2029 0.1629 0.1673 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.07033811 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399875.77670983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67926011 PAW double counting = 62678.46328809 -61058.58353603 entropy T*S EENTRO = 0.00152277 eigenvalues EBANDS = -2542.46574550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41290892 eV energy without entropy = -416.41443169 energy(sigma->0) = -416.41341651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.6587363E-01 (-0.5289449E-03) number of electron 674.0000015 magnetization 1.2166509 augmentation part 200.1993605 magnetization 1.0705028 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.222330 electrons x Angstroem Tr[quadrupol] -14408.392691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001446 eV added-field ion interaction 11.323021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72225E-01 rms(broyden)= 0.72224E-01 rms(prec ) = 0.80190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 23.8020 3.1481 2.1436 2.1436 2.0304 2.0304 1.1272 1.1272 0.8389 0.8389 0.7324 0.7324 0.5615 0.5615 0.5620 0.5620 0.5587 0.3798 0.2836 0.2836 0.1280 0.3166 0.2876 0.2570 0.2474 0.2382 0.2029 0.2029 0.1630 0.1705 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.97375696 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399857.92530836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55616586 PAW double counting = 62673.48424128 -61053.52361278 entropy T*S EENTRO = 0.00128898 eigenvalues EBANDS = -2562.24398784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47878255 eV energy without entropy = -416.48007153 energy(sigma->0) = -416.47921221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10869 total energy-change (2. order) :-0.6142018E-01 (-0.4253944E-03) number of electron 674.0000015 magnetization 0.9629594 augmentation part 200.1975513 magnetization 0.8490675 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.242399 electrons x Angstroem Tr[quadrupol] -14407.781224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001719 eV added-field ion interaction 11.621887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57164E-01 rms(broyden)= 0.57163E-01 rms(prec ) = 0.60003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 23.9322 3.3150 2.3804 2.3804 2.0157 2.0157 1.1955 1.1955 0.8239 0.8239 0.7327 0.7327 0.6620 0.6620 0.5503 0.5503 0.5568 0.4142 0.2836 0.2836 0.3447 0.1280 0.3094 0.2780 0.2503 0.2459 0.2378 0.2029 0.2029 0.1629 0.1704 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.27234963 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399841.95106766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.49370373 PAW double counting = 62669.02613636 -61048.87473665 entropy T*S EENTRO = 0.00171014 eigenvalues EBANDS = -2578.70697164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54020273 eV energy without entropy = -416.54191287 energy(sigma->0) = -416.54077277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11181 total energy-change (2. order) :-0.1034392E+00 (-0.4343603E-03) number of electron 674.0000015 magnetization 0.6226462 augmentation part 200.1905591 magnetization 0.5403888 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.258880 electrons x Angstroem Tr[quadrupol] -14407.204515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001961 eV added-field ion interaction 11.639687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54608E-01 rms(broyden)= 0.54606E-01 rms(prec ) = 0.58008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5049 24.1075 3.5123 2.4468 2.4468 2.1619 2.1619 1.2774 1.2774 0.7330 0.7330 0.8287 0.8287 0.7303 0.7303 0.5529 0.5529 0.5331 0.5235 0.3666 0.2836 0.2836 0.1280 0.3143 0.2892 0.2586 0.2472 0.2385 0.2028 0.2028 0.2075 0.1629 0.1704 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.28990840 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399827.74934535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40362970 PAW double counting = 62666.85288333 -61046.51721030 entropy T*S EENTRO = 0.00264838 eigenvalues EBANDS = -2593.12482945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64364192 eV energy without entropy = -416.64629030 energy(sigma->0) = -416.64452471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11095 total energy-change (2. order) :-0.6094346E-01 (-0.3353655E-03) number of electron 674.0000015 magnetization 0.1463943 augmentation part 200.1911327 magnetization 0.1187022 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.265502 electrons x Angstroem Tr[quadrupol] -14406.778658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002062 eV added-field ion interaction 11.145285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49163E-01 rms(broyden)= 0.49161E-01 rms(prec ) = 0.52180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 24.2924 3.8556 2.3403 2.3403 2.2452 2.2452 1.9519 1.1315 0.8975 0.8422 0.8422 0.7327 0.7327 0.7429 0.5532 0.5532 0.5734 0.5734 0.3812 0.2836 0.2836 0.3381 0.1280 0.3087 0.2805 0.2512 0.2472 0.2381 0.2029 0.2029 0.1629 0.1669 0.1705 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.79540493 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399816.99908012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33397685 PAW double counting = 62666.50364164 -61046.09789749 entropy T*S EENTRO = 0.00248379 eigenvalues EBANDS = -2603.44178835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70458538 eV energy without entropy = -416.70706918 energy(sigma->0) = -416.70541331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.3482266E-01 (-0.5561629E-03) number of electron 674.0000015 magnetization 0.2667034 augmentation part 200.1963470 magnetization 0.3179909 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.267321 electrons x Angstroem Tr[quadrupol] -14406.398401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002091 eV added-field ion interaction 10.424069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42596E-01 rms(broyden)= 0.42595E-01 rms(prec ) = 0.48693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 24.2321 5.3789 2.6267 2.4233 2.4233 1.9535 1.9535 1.1663 1.1663 0.8301 0.8301 0.7329 0.7329 0.6926 0.6926 0.5507 0.5507 0.6032 0.5126 0.3760 0.2836 0.2836 0.1280 0.3192 0.3072 0.2766 0.2496 0.2468 0.2381 0.2029 0.2029 0.1629 0.1705 0.1679 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.07415987 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399806.43787654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26634382 PAW double counting = 62669.26754377 -61048.89573541 entropy T*S EENTRO = 0.00291729 eigenvalues EBANDS = -2613.21543420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73940804 eV energy without entropy = -416.74232532 energy(sigma->0) = -416.74038047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12293 total energy-change (2. order) :-0.1036532E+00 (-0.8426598E-03) number of electron 674.0000015 magnetization 0.2639391 augmentation part 200.1936985 magnetization 0.2652663 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.260322 electrons x Angstroem Tr[quadrupol] -14406.054673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001983 eV added-field ion interaction 9.374434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24934E-01 rms(broyden)= 0.24932E-01 rms(prec ) = 0.26010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5486 24.2860 6.5148 2.6050 2.6050 2.3518 1.9641 1.9641 1.1832 1.1832 0.7329 0.7329 0.8330 0.8330 0.7681 0.7681 0.5505 0.5505 0.5866 0.5453 0.4103 0.3789 0.2836 0.2836 0.1280 0.3168 0.3044 0.2762 0.2497 0.2465 0.2381 0.2029 0.2029 0.1629 0.1705 0.1681 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.02463302 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.56871740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15998447 PAW double counting = 62677.06825752 -61056.76078247 entropy T*S EENTRO = 0.00224010 eigenvalues EBANDS = -2619.96734987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84306127 eV energy without entropy = -416.84530136 energy(sigma->0) = -416.84380797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11581 total energy-change (2. order) :-0.5175742E-01 (-0.3917199E-03) number of electron 674.0000015 magnetization 0.0141359 augmentation part 200.1924099 magnetization 0.0005302 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.251631 electrons x Angstroem Tr[quadrupol] -14405.881466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001852 eV added-field ion interaction 9.061453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26527E-01 rms(broyden)= 0.26526E-01 rms(prec ) = 0.31807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5701 24.5014 7.4974 2.8461 2.8461 2.2285 1.9491 1.9491 1.2118 1.2118 0.7329 0.7329 0.9551 0.8234 0.8234 0.8750 0.6500 0.5521 0.5521 0.5196 0.5196 0.2836 0.2836 0.3735 0.1280 0.3469 0.3143 0.3022 0.2746 0.2498 0.2464 0.2381 0.2029 0.2029 0.1629 0.1705 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.71178288 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399794.01575429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10518299 PAW double counting = 62676.32829435 -61056.03009725 entropy T*S EENTRO = 0.00204817 eigenvalues EBANDS = -2624.19494890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89481868 eV energy without entropy = -416.89686686 energy(sigma->0) = -416.89550141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11649 total energy-change (2. order) :-0.7412718E-01 (-0.4197453E-03) number of electron 674.0000015 magnetization -0.0906958 augmentation part 200.1939981 magnetization -0.0629334 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.232381 electrons x Angstroem Tr[quadrupol] -14405.835466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001580 eV added-field ion interaction 8.368233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23217E-01 rms(broyden)= 0.23216E-01 rms(prec ) = 0.28752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5918 24.6407 8.5590 2.9601 2.9601 2.3353 1.9874 1.9874 1.3123 1.3123 1.0393 0.8346 0.8346 0.7329 0.7329 0.7731 0.7731 0.5522 0.5522 0.5328 0.5328 0.4755 0.3780 0.2836 0.2836 0.1280 0.3204 0.3085 0.2831 0.2740 0.2494 0.2466 0.2381 0.2029 0.2029 0.1629 0.1705 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.01883562 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399792.01430015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01431159 PAW double counting = 62670.37736247 -61050.09158125 entropy T*S EENTRO = 0.00206327 eigenvalues EBANDS = -2625.47431078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96894587 eV energy without entropy = -416.97100913 energy(sigma->0) = -416.96963362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11596 total energy-change (2. order) :-0.6200412E-01 (-0.2904701E-03) number of electron 674.0000015 magnetization -0.0478179 augmentation part 200.1930991 magnetization -0.0057212 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.214572 electrons x Angstroem Tr[quadrupol] -14405.856933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction 7.726932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18106E-01 rms(broyden)= 0.18105E-01 rms(prec ) = 0.21428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6018 24.6299 9.4625 2.9792 2.9792 2.6369 2.0187 2.0187 1.3967 1.3967 0.7329 0.7329 0.9205 0.9205 0.8251 0.8251 0.8731 0.5514 0.5514 0.5673 0.5673 0.5046 0.2836 0.2836 0.1280 0.3736 0.3530 0.3098 0.3098 0.2029 0.2029 0.2750 0.2381 0.2465 0.2491 0.2573 0.1629 0.1705 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.37776705 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399792.28844513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94632079 PAW double counting = 62668.67079079 -61048.41134538 entropy T*S EENTRO = 0.00209051 eigenvalues EBANDS = -2624.52680200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03094999 eV energy without entropy = -417.03304050 energy(sigma->0) = -417.03164683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11437 total energy-change (2. order) :-0.5482086E-01 (-0.1784288E-03) number of electron 674.0000015 magnetization -0.0004532 augmentation part 200.1907553 magnetization 0.0273675 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.197151 electrons x Angstroem Tr[quadrupol] -14405.925964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001137 eV added-field ion interaction 7.099601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13802E-01 rms(broyden)= 0.13802E-01 rms(prec ) = 0.15579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6043 24.5514 10.0742 3.0488 3.0488 2.7825 2.0219 2.0219 1.4995 1.4995 1.0148 1.0148 0.7330 0.7330 0.8074 0.8074 0.6875 0.6731 0.6731 0.5520 0.5520 0.5092 0.5092 0.3790 0.2836 0.2836 0.1280 0.3353 0.3162 0.3012 0.2756 0.2029 0.2029 0.2380 0.2499 0.2468 0.2451 0.1629 0.1705 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.75064609 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399794.38602583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89925132 PAW double counting = 62669.02993980 -61048.79361477 entropy T*S EENTRO = 0.00207789 eigenvalues EBANDS = -2621.78671871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08577085 eV energy without entropy = -417.08784874 energy(sigma->0) = -417.08646348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10898 total energy-change (2. order) :-0.3575920E-01 (-0.5816290E-04) number of electron 674.0000015 magnetization -0.0267820 augmentation part 200.1890499 magnetization -0.0134768 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.187212 electrons x Angstroem Tr[quadrupol] -14405.953408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001025 eV added-field ion interaction 6.741671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12207E-01 rms(broyden)= 0.12207E-01 rms(prec ) = 0.14549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6058 24.5508 10.6115 3.0913 3.0913 2.8163 2.0179 2.0179 1.8217 1.4355 1.0713 1.0713 0.7329 0.7329 0.8203 0.8203 0.8140 0.8140 0.5515 0.5515 0.6112 0.5291 0.5291 0.4052 0.2836 0.2836 0.3722 0.1280 0.3271 0.3113 0.2979 0.2752 0.2029 0.2029 0.2381 0.2498 0.2466 0.2432 0.1629 0.1705 0.1666 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.39282716 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399795.42606799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87358907 PAW double counting = 62668.30220607 -61048.05269722 entropy T*S EENTRO = 0.00212554 eigenvalues EBANDS = -2620.41218603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12153005 eV energy without entropy = -417.12365559 energy(sigma->0) = -417.12223856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10982 total energy-change (2. order) :-0.3159406E-01 (-0.4836482E-04) number of electron 674.0000015 magnetization -0.0385773 augmentation part 200.1889941 magnetization -0.0249941 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.182410 electrons x Angstroem Tr[quadrupol] -14406.230767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000973 eV added-field ion interaction 12.011152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74278E-02 rms(broyden)= 0.74275E-02 rms(prec ) = 0.82138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6104 24.5828 11.0700 3.0673 3.0673 2.6631 2.6631 1.9684 1.9684 1.1896 1.1896 1.1327 0.9696 0.9696 0.7329 0.7329 0.8187 0.8187 0.5517 0.5517 0.6052 0.6052 0.5452 0.5063 0.3776 0.2836 0.2836 0.1280 0.3518 0.3161 0.3096 0.2917 0.2755 0.2029 0.2029 0.2497 0.2465 0.2380 0.2418 0.1629 0.1705 0.1666 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.66236023 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399796.10745427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85015824 PAW double counting = 62665.49073207 -61045.20456126 entropy T*S EENTRO = 0.00221014 eigenvalues EBANDS = -2625.04524262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15312411 eV energy without entropy = -417.15533425 energy(sigma->0) = -417.15386082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10032 total energy-change (2. order) :-0.1164765E-01 (-0.1627680E-04) number of electron 674.0000015 magnetization -0.0335934 augmentation part 200.1881173 magnetization -0.0200160 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.175947 electrons x Angstroem Tr[quadrupol] -14406.104449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000906 eV added-field ion interaction 8.960808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72561E-02 rms(broyden)= 0.72559E-02 rms(prec ) = 0.95449E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6090 24.5990 11.4612 3.2488 3.1631 2.7676 2.7676 1.9680 1.9680 1.3377 1.3377 1.0350 1.0350 0.8880 0.7329 0.7329 0.8165 0.8165 0.6980 0.6435 0.5518 0.5518 0.5212 0.5212 0.4022 0.2836 0.2836 0.3743 0.1280 0.3318 0.3133 0.3042 0.2809 0.2745 0.2029 0.2029 0.2498 0.2464 0.2380 0.2411 0.1629 0.1705 0.1666 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.61208447 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399796.47842921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84540599 PAW double counting = 62663.59871303 -61043.27862294 entropy T*S EENTRO = 0.00230820 eigenvalues EBANDS = -2621.66490466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16477176 eV energy without entropy = -417.16707996 energy(sigma->0) = -417.16554116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9357 total energy-change (2. order) :-0.5953582E-02 (-0.1136660E-04) number of electron 674.0000015 magnetization -0.0187204 augmentation part 200.1873342 magnetization -0.0077239 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.171177 electrons x Angstroem Tr[quadrupol] -14406.044927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000857 eV added-field ion interaction 7.185678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53206E-02 rms(broyden)= 0.53205E-02 rms(prec ) = 0.70448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5995 24.5736 11.6659 3.3054 3.3054 2.7815 2.7815 1.9617 1.9617 1.3696 1.3696 1.0714 1.0714 0.7329 0.7329 0.8178 0.8178 0.8234 0.8234 0.7131 0.5516 0.5516 0.5467 0.5389 0.5389 0.2836 0.2836 0.1280 0.3771 0.3692 0.3233 0.3152 0.3010 0.2029 0.2029 0.2742 0.2675 0.2497 0.2463 0.2380 0.2413 0.1629 0.1705 0.1666 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.83700229 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399797.17317712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84463841 PAW double counting = 62663.16004525 -61042.82217560 entropy T*S EENTRO = 0.00236010 eigenvalues EBANDS = -2619.21809203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17072534 eV energy without entropy = -417.17308544 energy(sigma->0) = -417.17151204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8162 total energy-change (2. order) :-0.1885024E-02 (-0.4058060E-05) number of electron 674.0000015 magnetization -0.0005947 augmentation part 200.1869373 magnetization 0.0069426 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.169916 electrons x Angstroem Tr[quadrupol] -14406.034816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000845 eV added-field ion interaction 6.625782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25861E-02 rms(broyden)= 0.25858E-02 rms(prec ) = 0.27275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6210 24.5995 11.7255 3.7098 2.4354 2.0543 2.0543 2.0866 1.6394 1.3634 1.3634 0.8535 0.8535 0.8237 0.8237 0.6615 0.6615 0.5542 0.5542 0.4785 0.4785 0.4168 0.3846 0.3585 0.3220 0.1836 0.1836 0.1631 0.1705 0.1683 0.1667 0.3093 0.3001 0.2031 0.2216 0.2748 0.2395 0.2411 0.2514 0.2484 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.27711942 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399797.69816906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84425495 PAW double counting = 62663.72894686 -61043.39323700 entropy T*S EENTRO = 0.00235731 eigenvalues EBANDS = -2618.13255620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17261037 eV energy without entropy = -417.17496767 energy(sigma->0) = -417.17339614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7553 total energy-change (2. order) :-0.1232378E-02 (-0.2885782E-05) number of electron 674.0000015 magnetization 0.0004237 augmentation part 200.1870666 magnetization 0.0038397 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.170129 electrons x Angstroem Tr[quadrupol] -14406.243931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000847 eV added-field ion interaction 10.694871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24805E-02 rms(broyden)= 0.24802E-02 rms(prec ) = 0.31532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5984 24.6042 11.7404 3.7092 2.4520 2.0487 2.0487 2.1682 1.5727 1.4577 1.4577 0.8270 0.8270 0.8458 0.8458 0.6812 0.6812 0.5882 0.5882 0.5027 0.5027 0.4170 0.3906 0.3681 0.1776 0.1776 0.1630 0.1703 0.1685 0.1668 0.3349 0.3104 0.3104 0.2033 0.2988 0.2219 0.2747 0.2385 0.2431 0.2483 0.2508 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.34620591 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399797.94570930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84337244 PAW double counting = 62664.10852738 -61043.77672505 entropy T*S EENTRO = 0.00233577 eigenvalues EBANDS = -2621.95052324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17384274 eV energy without entropy = -417.17617851 energy(sigma->0) = -417.17462133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6366 total energy-change (2. order) :-0.1992698E-03 (-0.6028411E-06) number of electron 674.0000015 magnetization -0.0094359 augmentation part 200.1870394 magnetization -0.0063464 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.169636 electrons x Angstroem Tr[quadrupol] -14406.342282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction 12.688437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11007E-02 rms(broyden)= 0.11004E-02 rms(prec ) = 0.11506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6034 24.6273 11.7560 4.0270 2.7144 2.3211 2.0389 2.0389 1.6851 1.4639 1.4639 0.8519 0.8519 0.8869 0.8547 0.8547 0.7706 0.5865 0.5865 0.5217 0.5217 0.5620 0.4175 0.3896 0.3661 0.3271 0.3130 0.3038 0.1875 0.1709 0.1627 0.1647 0.1682 0.1666 0.2025 0.2787 0.2747 0.2278 0.2519 0.2519 0.2386 0.2429 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.33977658 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399797.97297032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84348661 PAW double counting = 62663.93379746 -61043.60117852 entropy T*S EENTRO = 0.00234044 eigenvalues EBANDS = -2623.91796763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17404201 eV energy without entropy = -417.17638245 energy(sigma->0) = -417.17482216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6926 total energy-change (2. order) :-0.5239772E-03 (-0.1269149E-05) number of electron 674.0000015 magnetization -0.0121838 augmentation part 200.1874056 magnetization -0.0075111 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.168567 electrons x Angstroem Tr[quadrupol] -14406.363891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000831 eV added-field ion interaction 13.111366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18052E-02 rms(broyden)= 0.18050E-02 rms(prec ) = 0.23108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5918 24.6272 11.8280 4.2586 2.8339 2.3210 2.0348 2.0348 1.7014 1.4504 1.4504 1.2696 0.8461 0.8461 0.8133 0.8133 0.5597 0.5597 0.6260 0.6260 0.5998 0.5998 0.4522 0.3891 0.3674 0.3674 0.1579 0.1631 0.1707 0.1682 0.1666 0.1927 0.3260 0.3113 0.3026 0.2023 0.2758 0.2717 0.2299 0.2385 0.2430 0.2530 0.2492 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.76271645 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.02359026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84300953 PAW double counting = 62663.88766901 -61043.55535616 entropy T*S EENTRO = 0.00235088 eigenvalues EBANDS = -2624.29003882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17456599 eV energy without entropy = -417.17691687 energy(sigma->0) = -417.17534962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6041 total energy-change (2. order) :-0.2979179E-03 (-0.8238395E-06) number of electron 674.0000015 magnetization -0.0080307 augmentation part 200.1874962 magnetization -0.0031592 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.168220 electrons x Angstroem Tr[quadrupol] -14406.312630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000828 eV added-field ion interaction 12.080565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11611E-02 rms(broyden)= 0.11609E-02 rms(prec ) = 0.13300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5889 24.6284 11.9272 4.3803 2.8888 2.3223 2.0230 2.0230 1.8269 1.8269 1.3981 1.3981 0.8722 0.8722 0.7605 0.7605 0.7628 0.7628 0.6054 0.5825 0.5825 0.5212 0.5212 0.3925 0.3834 0.3834 0.3394 0.1628 0.1711 0.1660 0.1675 0.1680 0.1910 0.2024 0.3182 0.3099 0.3002 0.2754 0.2720 0.2293 0.2541 0.2386 0.2492 0.2461 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.73191948 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.10166076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84296176 PAW double counting = 62664.12708799 -61043.79616468 entropy T*S EENTRO = 0.00235444 eigenvalues EBANDS = -2623.18003550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17486391 eV energy without entropy = -417.17721835 energy(sigma->0) = -417.17564872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4810 total energy-change (2. order) :-0.1428797E-03 (-0.4077254E-06) number of electron 674.0000015 magnetization -0.0026274 augmentation part 200.1873868 magnetization 0.0010589 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.168254 electrons x Angstroem Tr[quadrupol] -14406.259499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000828 eV added-field ion interaction 11.079046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69203E-03 rms(broyden)= 0.69166E-03 rms(prec ) = 0.72946E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 21.4170 11.6585 4.2819 2.2286 2.2286 1.7907 1.7907 1.5304 1.5304 1.4453 0.8595 0.8595 0.6877 0.6877 0.5772 0.5772 0.6052 0.6052 0.0700 0.4604 0.4604 0.3851 0.3790 0.3537 0.1630 0.1666 0.1680 0.1704 0.2017 0.3323 0.3138 0.3138 0.2993 0.2777 0.2749 0.2618 0.2365 0.2485 0.2443 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.73040016 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.17077372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84334383 PAW double counting = 62664.39871041 -61044.06937110 entropy T*S EENTRO = 0.00235538 eigenvalues EBANDS = -2622.10834511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17500679 eV energy without entropy = -417.17736217 energy(sigma->0) = -417.17579192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5188 total energy-change (2. order) : 0.3736044E-04 (-0.2085149E-06) number of electron 674.0000015 magnetization -0.0027532 augmentation part 200.1872287 magnetization -0.0003836 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.168294 electrons x Angstroem Tr[quadrupol] -14406.182844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000829 eV added-field ion interaction 9.575299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42198E-03 rms(broyden)= 0.42139E-03 rms(prec ) = 0.44699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 21.4793 11.6806 4.2931 2.4534 2.2499 1.7616 1.7616 1.5181 1.5181 1.4636 0.9512 0.9512 0.6947 0.6947 0.7341 0.5460 0.5460 0.6030 0.6030 0.0693 0.4314 0.4038 0.3691 0.3624 0.3489 0.1630 0.1666 0.1680 0.1704 0.2017 0.3237 0.3143 0.3043 0.2951 0.2772 0.2739 0.2617 0.2363 0.2484 0.2443 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.22665214 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.29078866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84378855 PAW double counting = 62664.58205615 -61044.25487738 entropy T*S EENTRO = 0.00234606 eigenvalues EBANDS = -2620.48281966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17496943 eV energy without entropy = -417.17731549 energy(sigma->0) = -417.17575145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3299 total energy-change (2. order) :-0.1552584E-03 (-0.7514099E-07) number of electron 674.0000015 magnetization -0.0023988 augmentation part 200.1872360 magnetization -0.0001747 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.168589 electrons x Angstroem Tr[quadrupol] -14406.152000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000831 eV added-field ion interaction 9.089057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36766E-03 rms(broyden)= 0.36700E-03 rms(prec ) = 0.38530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 21.4799 11.6876 4.3219 2.7398 2.1368 1.7391 1.7391 1.4894 1.4894 1.5695 1.3569 0.8248 0.8248 0.7321 0.7321 0.5492 0.5492 0.5907 0.5907 0.5495 0.0679 0.3928 0.3928 0.3665 0.3665 0.1631 0.1666 0.1680 0.1704 0.2016 0.3373 0.3142 0.3236 0.3009 0.2364 0.2597 0.2407 0.2443 0.2485 0.2704 0.2771 0.2827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.74040719 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.24545683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84368957 PAW double counting = 62664.56187186 -61044.23431359 entropy T*S EENTRO = 0.00234649 eigenvalues EBANDS = -2620.04234273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17512469 eV energy without entropy = -417.17747118 energy(sigma->0) = -417.17590685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3493 total energy-change (2. order) :-0.1415914E-03 (-0.6850434E-07) number of electron 674.0000015 magnetization -0.0009283 augmentation part 200.1872155 magnetization 0.0009850 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.168800 electrons x Angstroem Tr[quadrupol] -14406.147086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000834 eV added-field ion interaction 9.100430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31305E-03 rms(broyden)= 0.31227E-03 rms(prec ) = 0.32414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 21.5909 11.7023 4.4341 3.0901 2.3226 1.8505 1.8505 1.5159 1.5159 1.6475 1.4397 0.8621 0.8621 0.6859 0.6859 0.6734 0.5757 0.5757 0.5990 0.5990 0.0678 0.4180 0.4180 0.3740 0.3740 0.1631 0.1666 0.1680 0.1704 0.2016 0.3443 0.3296 0.3143 0.3094 0.2990 0.2363 0.2408 0.2443 0.2485 0.2613 0.2613 0.2769 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.75177802 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.21990018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84361692 PAW double counting = 62664.53738753 -61044.20957140 entropy T*S EENTRO = 0.00234727 eigenvalues EBANDS = -2620.07959779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17526628 eV energy without entropy = -417.17761355 energy(sigma->0) = -417.17604870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3894 total energy-change (2. order) :-0.1608686E-03 (-0.1029494E-06) number of electron 674.0000015 magnetization -0.0005585 augmentation part 200.1871716 magnetization 0.0006350 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.169040 electrons x Angstroem Tr[quadrupol] -14406.140770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000836 eV added-field ion interaction 9.113373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22721E-03 rms(broyden)= 0.22614E-03 rms(prec ) = 0.23387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 21.6524 11.7094 4.7247 3.5988 2.4185 1.8737 1.8737 1.7271 1.5199 1.5199 1.4397 0.8762 0.8762 0.7780 0.6668 0.6668 0.5611 0.5611 0.6488 0.6113 0.6113 0.0674 0.4039 0.4039 0.3734 0.3734 0.1631 0.1704 0.1666 0.1680 0.3441 0.2016 0.3309 0.3133 0.3128 0.2994 0.2770 0.2750 0.2609 0.2363 0.2549 0.2408 0.2443 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76471914 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.21068267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84361372 PAW double counting = 62664.51670447 -61044.18888256 entropy T*S EENTRO = 0.00234651 eigenvalues EBANDS = -2620.10191912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17542715 eV energy without entropy = -417.17777366 energy(sigma->0) = -417.17620932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3326 total energy-change (2. order) :-0.1051488E-03 (-0.5614507E-07) number of electron 674.0000015 magnetization 0.0009155 augmentation part 200.1871878 magnetization 0.0017859 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.169190 electrons x Angstroem Tr[quadrupol] -14406.161935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000837 eV added-field ion interaction 9.626239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18055E-03 rms(broyden)= 0.17921E-03 rms(prec ) = 0.18562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 16.6142 11.5003 4.9801 3.3692 2.1806 2.1806 1.6939 1.6939 1.4015 0.9485 0.9485 0.8396 0.8396 0.6449 0.6449 0.7228 0.6629 0.0520 0.5624 0.5624 0.4592 0.3956 0.3852 0.1630 0.1666 0.1683 0.1700 0.3588 0.3374 0.3275 0.3043 0.3043 0.2864 0.2755 0.2703 0.2328 0.2546 0.2386 0.2484 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.27758351 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.19230582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84356308 PAW double counting = 62664.47278581 -61044.14490294 entropy T*S EENTRO = 0.00234597 eigenvalues EBANDS = -2620.63327527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17553230 eV energy without entropy = -417.17787827 energy(sigma->0) = -417.17631429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3308 total energy-change (2. order) :-0.8796045E-04 (-0.5219365E-07) number of electron 674.0000015 magnetization -0.0001779 augmentation part 200.1871791 magnetization 0.0001070 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.169378 electrons x Angstroem Tr[quadrupol] -14406.157938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000839 eV added-field ion interaction 9.636934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16592E-03 rms(broyden)= 0.16446E-03 rms(prec ) = 0.19451E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 17.1341 11.5042 5.1380 3.5458 2.2800 2.2800 1.6957 1.6957 1.4602 1.1223 0.9024 0.9024 0.8352 0.6421 0.6421 0.6892 0.6892 0.0497 0.5805 0.5566 0.5566 0.4065 0.4065 0.1630 0.1666 0.1700 0.1683 0.3664 0.3506 0.3310 0.3224 0.3039 0.3039 0.2328 0.2386 0.2444 0.2542 0.2485 0.2702 0.2812 0.2764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.28827692 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.19630697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84364786 PAW double counting = 62664.45677863 -61044.12900026 entropy T*S EENTRO = 0.00234769 eigenvalues EBANDS = -2620.64003749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17562026 eV energy without entropy = -417.17796795 energy(sigma->0) = -417.17640282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2744 total energy-change (2. order) :-0.7775241E-04 (-0.3174882E-07) number of electron 674.0000015 magnetization -0.0009696 augmentation part 200.1871911 magnetization -0.0005454 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.169480 electrons x Angstroem Tr[quadrupol] -14406.180820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000840 eV added-field ion interaction 10.148397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11778E-03 rms(broyden)= 0.11571E-03 rms(prec ) = 0.12324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5040 17.0870 11.5030 6.2789 3.9353 2.3411 2.3411 1.7039 1.7039 1.5459 1.5459 0.9340 0.9340 0.8103 0.8103 0.6411 0.6411 0.0528 0.6885 0.6195 0.6195 0.5677 0.4131 0.4131 0.1630 0.1700 0.1667 0.1682 0.3733 0.3504 0.3504 0.3292 0.2324 0.3132 0.3033 0.3033 0.2386 0.2444 0.2485 0.2543 0.2702 0.2821 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.79973862 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.17390447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84349441 PAW double counting = 62664.44977390 -61044.12219329 entropy T*S EENTRO = 0.00234800 eigenvalues EBANDS = -2621.17362853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17569801 eV energy without entropy = -417.17804600 energy(sigma->0) = -417.17648067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3412 total energy-change (2. order) :-0.9002160E-04 (-0.8791904E-07) number of electron 674.0000015 magnetization -0.0008240 augmentation part 200.1871904 magnetization -0.0003639 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.169786 electrons x Angstroem Tr[quadrupol] -14405.946081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000843 eV added-field ion interaction 5.607578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15556E-03 rms(broyden)= 0.15399E-03 rms(prec ) = 0.21184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 17.1068 11.5018 7.6388 4.0912 2.4109 2.4109 1.9069 1.6903 1.6903 1.5363 0.9477 0.8496 0.8496 0.8890 0.6396 0.6396 0.6834 0.6428 0.6428 0.0473 0.5530 0.5530 0.4282 0.4076 0.3731 0.1630 0.1701 0.1666 0.1682 0.3545 0.3299 0.2301 0.3135 0.3048 0.3048 0.2380 0.2436 0.2485 0.2543 0.2647 0.2912 0.2811 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25891666 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.15538578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84338181 PAW double counting = 62664.46307312 -61044.13565328 entropy T*S EENTRO = 0.00234604 eigenvalues EBANDS = -2616.65113995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17578803 eV energy without entropy = -417.17813407 energy(sigma->0) = -417.17657004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2711 total energy-change (2. order) :-0.2868579E-04 (-0.3215524E-07) number of electron 674.0000015 magnetization -0.0006012 augmentation part 200.1871651 magnetization -0.0002576 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.169708 electrons x Angstroem Tr[quadrupol] -14405.893453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000843 eV added-field ion interaction 4.592298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90774E-04 rms(broyden)= 0.88061E-04 rms(prec ) = 0.11120E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 17.0945 11.5059 8.6649 4.0948 2.5953 2.2927 2.1494 1.7013 1.7013 1.5023 1.0470 0.8793 0.8793 0.8919 0.6464 0.6464 0.6898 0.6625 0.6625 0.0448 0.5820 0.5405 0.4622 0.4622 0.3968 0.1630 0.1701 0.1666 0.1681 0.3731 0.3547 0.3300 0.2287 0.3158 0.3053 0.3053 0.2848 0.2848 0.2737 0.2620 0.2386 0.2545 0.2437 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.24363721 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.15532363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84339562 PAW double counting = 62664.47007497 -61044.14259663 entropy T*S EENTRO = 0.00234609 eigenvalues EBANDS = -2615.63602370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17581672 eV energy without entropy = -417.17816280 energy(sigma->0) = -417.17659874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2568 total energy-change (2. order) :-0.1417188E-04 (-0.2023503E-07) number of electron 674.0000015 magnetization -0.0002404 augmentation part 200.1871485 magnetization 0.0000048 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.169607 electrons x Angstroem Tr[quadrupol] -14405.867340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction 4.083524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15484E-03 rms(broyden)= 0.15327E-03 rms(prec ) = 0.21926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 11.6112 8.2314 4.2047 2.8484 2.4978 2.0534 1.6161 1.6161 1.4601 1.3918 1.0285 1.0285 0.8727 0.7206 0.7206 0.6886 0.6621 0.6231 0.0375 0.5520 0.4867 0.4378 0.3923 0.3923 0.1663 0.1695 0.1681 0.3573 0.3299 0.3127 0.3095 0.3003 0.2299 0.2805 0.2734 0.2375 0.2642 0.2511 0.2576 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.73486429 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.16177548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84343304 PAW double counting = 62664.47065477 -61044.14307010 entropy T*S EENTRO = 0.00234580 eigenvalues EBANDS = -2615.12095658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17583089 eV energy without entropy = -417.17817668 energy(sigma->0) = -417.17661282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2291 total energy-change (2. order) :-0.1711422E-05 (-0.6433337E-08) number of electron 674.0000015 magnetization -0.0002404 augmentation part 200.1871485 magnetization 0.0000048 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.169546 electrons x Angstroem Tr[quadrupol] -14405.867614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000841 eV added-field ion interaction 4.082055 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.73339593 Ewald energy TEWEN = 349960.24804005 -Hartree energ DENC = -399798.17750260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84348883 PAW double counting = 62664.47485494 -61044.14727669 entropy T*S EENTRO = 0.00234679 eigenvalues EBANDS = -2615.10381317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17583260 eV energy without entropy = -417.17817939 energy(sigma->0) = -417.17661486 -------------------------------------------------------------------------------------------------------- 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 -73.9834 2 -73.9821 3 -73.9843 4 -73.9796 5 -73.9787 6 -73.9623 7 -73.9802 8 -73.9783 9 -73.9635 10 -73.9787 11 -73.9803 12 -73.9796 13 -73.9630 14 -73.9777 15 -73.9781 16 -73.9624 17 -74.4878 18 -74.4805 19 -74.4887 20 -74.4726 21 -74.4861 22 -74.4737 23 -74.4819 24 -74.4520 25 -74.4869 26 -74.4899 27 -74.4743 28 -74.4588 29 -74.5019 30 -74.4962 31 -74.4544 32 -74.4973 33 -74.4569 34 -74.4475 35 -74.4691 36 -74.4593 37 -74.4566 38 -74.4622 39 -74.4627 40 -74.4566 41 -74.4571 42 -74.4669 43 -74.4637 44 -74.4622 45 -74.4604 46 -74.4661 47 -74.4626 48 -74.4540 49 -74.0044 50 -73.9327 51 -74.2714 52 -73.9404 53 -73.9356 54 -73.9556 55 -73.9301 56 -73.9705 57 -73.9342 58 -73.9356 59 -73.9511 60 -73.9647 61 -73.9647 62 -73.9485 63 -73.9719 64 -73.9641 65 -41.4388 66 -41.1692 67 -39.9414 68 -40.7853 69 -78.0601 70 -77.2967 71 -75.8155 72 -76.2484 73 -94.1708 E-fermi : -0.2941 XC(G=0): -5.1538 alpha+bet : -5.3777 Fermi energy: -0.2940881061 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5263 1.00000 2 -22.6235 1.00000 3 -21.6170 1.00000 4 -20.8280 1.00000 5 -10.2359 1.00000 6 -10.0211 1.00000 7 -9.9175 1.00000 8 -9.6148 1.00000 9 -8.5667 1.00000 10 -8.0888 1.00000 11 -8.0830 1.00000 12 -8.0816 1.00000 13 -8.0784 1.00000 14 -8.0719 1.00000 15 -8.0710 1.00000 16 -7.7870 1.00000 17 -7.4381 1.00000 18 -7.3884 1.00000 19 -7.1799 1.00000 20 -7.1480 1.00000 21 -7.1437 1.00000 22 -7.0947 1.00000 23 -7.0050 1.00000 24 -7.0027 1.00000 25 -7.0018 1.00000 26 -6.9972 1.00000 27 -6.9942 1.00000 28 -6.9924 1.00000 29 -6.9913 1.00000 30 -6.9891 1.00000 31 -6.8458 1.00000 32 -6.5442 1.00000 33 -6.5394 1.00000 34 -6.5359 1.00000 35 -6.3943 1.00000 36 -6.2520 1.00000 37 -6.2474 1.00000 38 -6.2467 1.00000 39 -6.2383 1.00000 40 -6.2362 1.00000 41 -6.2350 1.00000 42 -6.2337 1.00000 43 -6.2301 1.00000 44 -6.2290 1.00000 45 -6.2283 1.00000 46 -6.2274 1.00000 47 -6.2262 1.00000 48 -6.2253 1.00000 49 -6.2235 1.00000 50 -6.2183 1.00000 51 -6.1489 1.00000 52 -6.1427 1.00000 53 -6.1396 1.00000 54 -6.1368 1.00000 55 -6.0941 1.00000 56 -6.0907 1.00000 57 -6.0797 1.00000 58 -6.0766 1.00000 59 -6.0726 1.00000 60 -6.0689 1.00000 61 -5.9543 1.00000 62 -5.8823 1.00000 63 -5.8794 1.00000 64 -5.8769 1.00000 65 -5.8716 1.00000 66 -5.8636 1.00000 67 -5.8077 1.00000 68 -5.7580 1.00000 69 -5.7545 1.00000 70 -5.7509 1.00000 71 -5.7490 1.00000 72 -5.7475 1.00000 73 -5.7141 1.00000 74 -5.4143 1.00000 75 -5.4043 1.00000 76 -5.4021 1.00000 77 -5.4009 1.00000 78 -5.3993 1.00000 79 -5.3971 1.00000 80 -5.3434 1.00000 81 -5.3201 1.00000 82 -5.3152 1.00000 83 -5.2591 1.00000 84 -5.2500 1.00000 85 -5.2467 1.00000 86 -5.2462 1.00000 87 -5.2455 1.00000 88 -5.2297 1.00000 89 -5.2113 1.00000 90 -5.2102 1.00000 91 -5.2063 1.00000 92 -5.2032 1.00000 93 -5.1985 1.00000 94 -5.1959 1.00000 95 -4.9548 1.00000 96 -4.8174 1.00000 97 -4.8047 1.00000 98 -4.8021 1.00000 99 -4.7978 1.00000 100 -4.7925 1.00000 101 -4.7702 1.00000 102 -4.7474 1.00000 103 -4.7459 1.00000 104 -4.7401 1.00000 105 -4.7380 1.00000 106 -4.7352 1.00000 107 -4.7342 1.00000 108 -4.7325 1.00000 109 -4.7288 1.00000 110 -4.7285 1.00000 111 -4.7246 1.00000 112 -4.7202 1.00000 113 -4.6934 1.00000 114 -4.6008 1.00000 115 -4.5935 1.00000 116 -4.5902 1.00000 117 -4.5870 1.00000 118 -4.5860 1.00000 119 -4.5337 1.00000 120 -4.4493 1.00000 121 -4.3199 1.00000 122 -4.3097 1.00000 123 -4.3060 1.00000 124 -4.3013 1.00000 125 -4.2981 1.00000 126 -4.2948 1.00000 127 -4.2919 1.00000 128 -4.2910 1.00000 129 -4.2449 1.00000 130 -4.2069 1.00000 131 -4.2017 1.00000 132 -4.1887 1.00000 133 -4.1574 1.00000 134 -4.1523 1.00000 135 -4.1402 1.00000 136 -4.1390 1.00000 137 -4.1350 1.00000 138 -4.1337 1.00000 139 -4.1105 1.00000 140 -4.0014 1.00000 141 -3.9921 1.00000 142 -3.9878 1.00000 143 -3.9841 1.00000 144 -3.9814 1.00000 145 -3.9756 1.00000 146 -3.9724 1.00000 147 -3.9694 1.00000 148 -3.9515 1.00000 149 -3.8633 1.00000 150 -3.8613 1.00000 151 -3.7686 1.00000 152 -3.7650 1.00000 153 -3.7604 1.00000 154 -3.7588 1.00000 155 -3.7544 1.00000 156 -3.7373 1.00000 157 -3.6804 1.00000 158 -3.6731 1.00000 159 -3.6696 1.00000 160 -3.5302 1.00000 161 -3.5140 1.00000 162 -3.5131 1.00000 163 -3.5104 1.00000 164 -3.5082 1.00000 165 -3.4992 1.00000 166 -3.4387 1.00000 167 -3.4290 1.00000 168 -3.4189 1.00000 169 -3.4170 1.00000 170 -3.4069 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) -37.66904 E6 (eV) : -19.9028 E8 (eV) : -17.7662 % 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 385543.11537384765.87527************ -221.79637 352.46221 153.24302 Hartree395689.89491395087.39808************ -81.31468 227.91470 187.94733 E(xc) -2992.00103 -2992.76697 -3011.39051 -0.52665 0.43438 -0.18621 Local ************************799150.52537 273.12301 -571.51861 -353.00466 n-local 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0.559E+01 -.303E+01 0.874E-04 0.192E-03 0.874E-03 ----------------------------------------------------------------------------------------------- -.163E+02 0.429E+01 0.383E+02 -.639E-12 0.284E-13 0.239E-10 0.163E+02 -.429E+01 -.380E+02 0.795E-03 0.495E-03 -.211E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08623 6.40096 29.04890 -0.006848 0.006602 -0.188982 9.70051 8.80109 29.04885 -0.001576 -0.003182 -0.191366 8.31477 6.40097 29.04887 0.004491 0.006777 -0.187060 6.92875 8.80130 29.04817 -0.001988 0.003713 -0.219037 12.47209 4.00036 29.04927 -0.010171 -0.003032 -0.182849 11.08601 1.59998 29.04830 -0.021553 -0.006259 -0.219825 9.70050 4.00035 29.04827 -0.002161 -0.001677 -0.217130 2.77105 1.60008 29.04922 -0.009107 -0.000776 -0.185801 15.24389 8.80162 29.04835 -0.002573 0.022082 -0.212890 13.85799 6.40107 29.04911 -0.004990 0.014952 -0.183564 12.47225 8.80128 29.04835 0.000174 0.004650 -0.214608 5.54294 6.40105 29.04901 0.001274 0.013111 -0.182434 8.31498 1.59991 29.04829 0.016791 -0.006796 -0.218298 6.92896 4.00040 29.04903 0.009721 -0.000436 -0.183856 5.54305 1.59992 29.04917 0.007675 -0.006071 -0.183800 4.15698 4.00045 29.04884 -0.002925 0.002252 -0.200989 12.47212 7.20040 2.26617 -0.006128 -0.024347 0.164429 11.08666 4.80062 2.26602 0.013847 0.007935 0.158327 9.70055 7.20072 2.26702 0.002703 -0.009261 0.208010 2.77204 4.79972 2.26856 0.044801 -0.041886 0.278326 11.08600 9.60114 2.26610 -0.016566 -0.007095 0.159637 4.15666 2.40096 2.26825 -0.019301 0.044382 0.260754 8.31503 9.60132 2.26583 0.018730 -0.000492 0.148512 1.38702 2.40094 2.26744 0.080108 0.038043 0.218541 8.31479 4.80073 2.26568 0.006865 0.013533 0.147984 6.92903 7.20089 2.26581 0.015048 -0.004002 0.154478 5.54197 4.79993 2.26750 -0.050341 -0.031806 0.237145 4.15700 7.19953 2.26643 -0.001903 -0.071191 0.184712 9.70096 2.39966 2.26596 0.019976 -0.027790 0.154924 13.85834 9.60150 2.26592 0.015993 0.010754 0.154948 6.92757 2.40052 2.26640 -0.058190 0.020276 0.179221 11.08643 0.00008 2.26561 -0.001763 0.014243 0.142653 5.53311 3.19781 4.53652 -0.001810 0.005424 0.010410 4.15924 5.58856 4.54230 0.002068 -0.003584 0.019298 2.78432 3.20173 4.55150 0.000915 0.001283 0.012863 12.47270 5.59655 4.52454 0.003381 -0.003802 0.026165 6.93485 0.79620 4.51775 -0.000263 0.005338 0.026838 11.09079 7.99591 4.52195 0.005642 0.006276 0.018679 4.15834 0.79073 4.52211 0.000489 0.008429 0.027881 13.86330 7.99702 4.51670 0.001697 0.000614 0.026928 9.70208 5.59287 4.52527 0.000458 -0.008036 0.018642 8.32123 3.18894 4.51136 -0.002754 -0.002623 0.022709 6.93342 5.60005 4.51794 -0.004815 -0.006143 0.022782 11.09133 3.19286 4.51764 -0.000928 -0.002849 0.029515 8.31513 7.99575 4.52324 -0.007141 0.005250 0.019882 1.38528 0.79715 4.51706 -0.001550 0.004303 0.024294 5.54139 7.99992 4.51427 -0.002982 -0.000043 0.028281 9.70308 0.79438 4.52807 0.002142 0.005006 0.018748 6.95664 3.98582 6.78021 -0.011256 0.013176 0.041387 5.55577 1.56522 6.81396 -0.007040 0.014071 0.005787 4.15863 3.98151 6.88504 0.002796 -0.001178 -0.118984 8.32221 1.58479 6.83411 0.001543 0.002253 -0.006243 5.55840 6.40868 6.81148 -0.005963 -0.023157 0.014695 15.24771 8.79109 6.82710 0.002998 0.007528 -0.015101 13.85051 6.40487 6.82021 0.006662 -0.011378 -0.004787 12.47804 8.78765 6.82443 -0.003582 -0.000183 -0.016508 2.76554 1.56629 6.81694 0.007931 0.014696 0.002623 12.45391 3.99063 6.82078 0.014492 -0.001682 -0.005141 11.08851 1.58724 6.82693 -0.007169 -0.003885 -0.009591 9.70767 3.98788 6.82916 -0.004820 0.003567 -0.011213 9.70454 8.78229 6.82562 -0.004622 0.000566 -0.014677 8.32262 6.39071 6.83776 -0.005816 -0.006508 0.007820 6.93226 8.78808 6.82361 0.001341 -0.002159 -0.016922 11.08624 6.39067 6.82813 -0.002234 -0.000776 -0.015070 7.22910 3.38950 9.60031 0.172720 -0.244541 -0.039469 7.22519 4.89581 9.24694 0.151123 0.219892 -0.402954 5.18688 4.14401 9.38879 -0.444584 -0.026736 -0.170753 3.79173 4.91568 9.32022 -0.055803 0.047691 0.038922 6.77862 4.23006 9.81941 -0.579724 0.101959 -1.761179 4.21291 4.05744 9.11774 0.210008 -0.031889 0.140497 8.46861 4.46437 11.73957 1.718302 0.650128 0.051386 6.45262 5.68542 12.48663 -1.243371 3.830038 1.096947 7.05734 4.56521 11.92826 0.051410 -4.543541 1.074501 ----------------------------------------------------------------------------------- total drift: 0.000262 0.000231 -0.002542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8448698098 eV energy without entropy= -454.8472165988 energy(sigma->0) = -454.84565207 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 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 7.798 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 7.838 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 7.204 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.153 0.620 0.354 2.126 66 1.146 0.631 0.348 2.125 67 1.124 0.699 0.326 2.149 68 1.169 0.624 0.350 2.143 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.630 0.000 0.784 72 0.154 0.633 0.000 0.787 73 0.521 0.708 0.136 1.366 -------------------------------------------------- tot 29.44 21.55 462.37 513.36 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): 4887.156 User time (sec): 4356.119 System time (sec): 531.037 Elapsed time (sec): 4890.122 Maximum memory used (kb): 214032. Average memory used (kb): N/A Minor page faults: 169635 Major page faults: 0 Voluntary context switches: 3349