vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 13:54:02 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 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 4 2.77 11 2.77 15 2.77 8 2.77 23 2.77 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 14 2.77 7 2.77 25 2.77 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 32 2.78 23 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.78 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 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 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 15 2.77 14 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 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 2.77 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.78 22 2.78 20 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 25 2.77 24 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 18 2.77 17 2.77 21 2.77 23 2.77 41 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78 5 2.78 10 2.78 34 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 20 2.77 39 2.77 24 2.77 27 2.77 31 2.77 33 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.77 8 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 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.77 14 2.78 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 26 2.77 25 2.77 16 2.78 14 2.78 12 2.78 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 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 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 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 2.77 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 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 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 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.18 66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.338- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.284 0.594 0.430- 73 0.398 0.475 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666657880 0.666677390 0.999921410 0.416669420 0.916665520 0.999920560 0.416669780 0.666677340 0.999922190 0.166664820 0.916673900 0.999909320 0.916659580 0.416665260 0.999923600 0.916649460 0.166660840 0.999908740 0.666667550 0.416667550 0.999910060 0.166659680 0.166667820 0.999922640 0.916652200 0.916697590 0.999911600 0.916654050 0.666688900 0.999923130 0.666666350 0.916674980 0.999910900 0.166662150 0.666686110 0.999923710 0.666692150 0.166660380 0.999909440 0.416680640 0.416668390 0.999923300 0.416682140 0.166661440 0.999923260 0.166664990 0.416672060 0.999915940 0.750007410 0.749968680 0.077965980 0.750008680 0.500009990 0.077963420 0.500007510 0.749987960 0.077983910 0.000075490 0.499946060 0.078013280 0.499984980 0.999990560 0.077964030 0.249949080 0.250056490 0.078005810 0.250019830 0.999998960 0.077959420 0.000063130 0.250047880 0.077988720 0.499998110 0.500017340 0.077959050 0.250017770 0.749995190 0.077961340 0.249962950 0.499959110 0.077996280 0.000042280 0.749909000 0.077974490 0.750039280 0.249963270 0.077961790 0.750010060 0.000013570 0.077962150 0.499922200 0.250024920 0.077972280 0.999987320 0.000017790 0.077957110 0.332584050 0.333075480 0.156119570 0.084173140 0.582044920 0.156321160 0.084440270 0.333472440 0.156613280 0.833595640 0.582904300 0.155698420 0.584084700 0.082936520 0.155469120 0.584001300 0.832787110 0.155616410 0.333934210 0.082371100 0.155612090 0.834020670 0.832899960 0.155437460 0.583875380 0.582529440 0.155734880 0.584526480 0.332147150 0.155254280 0.333787690 0.583260500 0.155483630 0.834169840 0.332556350 0.155462190 0.333668120 0.832766640 0.155664270 0.083474890 0.083035180 0.155444260 0.083265780 0.833199200 0.155358660 0.833858000 0.082745810 0.155830860 0.419960590 0.415136480 0.233409260 0.419680800 0.162999330 0.234521960 0.167827110 0.414675710 0.236984790 0.668167610 0.165054870 0.235223170 0.167668360 0.667480560 0.234453540 0.917547560 0.915589220 0.234989120 0.915783030 0.667075340 0.234747640 0.667915410 0.915239140 0.234893510 0.167928500 0.163118790 0.234615990 0.915526880 0.415637520 0.234755610 0.917543720 0.165324600 0.234975620 0.667998500 0.415343650 0.235054350 0.418033670 0.914680980 0.234933970 0.417926430 0.665619310 0.235347610 0.167671700 0.915287300 0.234869410 0.667197520 0.665598950 0.235021110 0.474965710 0.352782970 0.330690810 0.396313510 0.509419560 0.318430270 0.251920210 0.431280560 0.323230860 0.086000840 0.511215450 0.320824580 0.390891410 0.440728460 0.338352690 0.169179660 0.422105080 0.313811590 0.531775700 0.465031670 0.403903180 0.284151830 0.593860410 0.430396850 0.398378880 0.474629160 0.409954470 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 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66665788 0.66667739 0.99992141 0.41666942 0.91666552 0.99992056 0.41666978 0.66667734 0.99992219 0.16666482 0.91667390 0.99990932 0.91665958 0.41666526 0.99992360 0.91664946 0.16666084 0.99990874 0.66666755 0.41666755 0.99991006 0.16665968 0.16666782 0.99992264 0.91665220 0.91669759 0.99991160 0.91665405 0.66668890 0.99992313 0.66666635 0.91667498 0.99991090 0.16666215 0.66668611 0.99992371 0.66669215 0.16666038 0.99990944 0.41668064 0.41666839 0.99992330 0.41668214 0.16666144 0.99992326 0.16666499 0.41667206 0.99991594 0.75000741 0.74996868 0.07796598 0.75000868 0.50000999 0.07796342 0.50000751 0.74998796 0.07798391 0.00007549 0.49994606 0.07801328 0.49998498 0.99999056 0.07796403 0.24994908 0.25005649 0.07800581 0.25001983 0.99999896 0.07795942 0.00006313 0.25004788 0.07798872 0.49999811 0.50001734 0.07795905 0.25001777 0.74999519 0.07796134 0.24996295 0.49995911 0.07799628 0.00004228 0.74990900 0.07797449 0.75003928 0.24996327 0.07796179 0.75001006 0.00001357 0.07796215 0.49992220 0.25002492 0.07797228 0.99998732 0.00001779 0.07795711 0.33258405 0.33307548 0.15611957 0.08417314 0.58204492 0.15632116 0.08444027 0.33347244 0.15661328 0.83359564 0.58290430 0.15569842 0.58408470 0.08293652 0.15546912 0.58400130 0.83278711 0.15561641 0.33393421 0.08237110 0.15561209 0.83402067 0.83289996 0.15543746 0.58387538 0.58252944 0.15573488 0.58452648 0.33214715 0.15525428 0.33378769 0.58326050 0.15548363 0.83416984 0.33255635 0.15546219 0.33366812 0.83276664 0.15566427 0.08347489 0.08303518 0.15544426 0.08326578 0.83319920 0.15535866 0.83385800 0.08274581 0.15583086 0.41996059 0.41513648 0.23340926 0.41968080 0.16299933 0.23452196 0.16782711 0.41467571 0.23698479 0.66816761 0.16505487 0.23522317 0.16766836 0.66748056 0.23445354 0.91754756 0.91558922 0.23498912 0.91578303 0.66707534 0.23474764 0.66791541 0.91523914 0.23489351 0.16792850 0.16311879 0.23461599 0.91552688 0.41563752 0.23475561 0.91754372 0.16532460 0.23497562 0.66799850 0.41534365 0.23505435 0.41803367 0.91468098 0.23493397 0.41792643 0.66561931 0.23534761 0.16767170 0.91528730 0.23486941 0.66719752 0.66559895 0.23502111 0.47496571 0.35278297 0.33069081 0.39631351 0.50941956 0.31843027 0.25192021 0.43128056 0.32323086 0.08600084 0.51121545 0.32082458 0.39089141 0.44072846 0.33835269 0.16917966 0.42210508 0.31381159 0.53177570 0.46503167 0.40390318 0.28415183 0.59386041 0.43039685 0.39837888 0.47462916 0.40995447 position of ions in cartesian coordinates (Angst): 11.08686201 6.40112765 29.05012678 9.70106166 8.80139794 29.05010209 8.31526867 6.40112717 29.05014944 6.92933211 8.80147840 29.04977554 12.47267612 4.00062693 29.05019041 11.08667692 1.60020023 29.04975869 9.70105218 4.00064891 29.04979704 2.77165393 1.60026725 29.05016252 15.24449851 8.80170586 29.04984178 13.85860835 6.40123817 29.05017675 12.47280506 8.80148877 29.04982144 5.54350770 6.40121138 29.05019360 8.31542267 1.60019581 29.04977902 6.92947697 4.00065698 29.05018169 5.54359257 1.60020599 29.05018053 4.15759880 4.00069222 29.04996786 12.47267102 7.20085206 2.26509962 11.08705160 4.80086444 2.26502524 9.70105401 7.20103718 2.26562053 2.77226293 4.80025061 2.26647380 11.08668113 9.60144640 2.26504297 4.15733610 2.40092665 2.26625678 8.31538908 9.60152705 2.26490903 1.38682783 2.40084398 2.26576027 8.31525016 4.80093501 2.26489828 6.92948284 7.20110660 2.26496481 5.54281255 4.80037591 2.26597991 4.15755179 7.20027904 2.26534685 9.70126937 2.40003160 2.26497789 8.31536175 0.00013029 2.26498835 6.92858807 2.40062353 2.26528265 11.08685803 0.00017081 2.26484192 5.53371337 3.19803656 4.53564976 4.15975609 5.58852586 4.54150643 2.78476862 3.20184798 4.54999322 12.47329233 5.59677723 4.52341434 6.93544311 0.79631807 4.51675262 11.09127770 7.99603628 4.52103175 4.15891526 0.79088917 4.52090624 13.86384303 7.99711982 4.51583282 9.70259076 5.59317800 4.52447359 8.32182774 3.18912316 4.51051100 6.93394615 5.60019729 4.51717417 11.09186709 3.19305211 4.51655128 8.31574530 7.99583974 4.52242220 1.38577912 0.79726536 4.51603038 5.54195747 7.99999298 4.51354349 9.70359751 0.79448696 4.52726204 6.95734938 3.98594829 6.78110152 5.55653769 1.56504410 6.81342814 4.15941644 3.98152419 6.88497929 8.32288089 1.58478045 6.83379998 5.55906744 6.40883932 6.81144037 15.24828109 8.79106381 6.82700026 13.85109365 6.40494859 6.81998469 12.47869375 8.78770250 6.82422256 2.76604734 1.56619110 6.81615994 12.45442076 3.99075904 6.82021623 11.08918411 1.58737027 6.82660805 9.70846932 3.98793744 6.82889535 9.70518576 8.78234331 6.82539802 8.32333589 6.39096846 6.83741526 6.93280874 8.78816491 6.82352240 11.08686667 6.39077297 6.82792965 7.22153208 3.38725875 9.60736500 7.21783010 4.89121077 9.25116676 5.18379639 4.14095627 9.39063547 3.78737999 4.90845408 9.32072724 6.77693015 4.23167063 9.82996108 4.21559637 4.05285756 9.11698298 8.47362381 4.46501880 11.73436079 6.44239841 5.70197272 12.50406575 7.04786981 4.55716946 11.91016535 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4762 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4224302E+04 (-0.2538816E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.971725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793319 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400472.30030230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55049141 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00089603 eigenvalues EBANDS = 2457.25421348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.30207067 eV energy without entropy = 4224.30117464 energy(sigma->0) = 4224.30177199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4328452E+04 (-0.3929946E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.971725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793319 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400472.30030230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55049141 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00148584 eigenvalues EBANDS = -1871.19585892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.15038360 eV energy without entropy = -104.14889776 energy(sigma->0) = -104.14988832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3219079E+03 (-0.3013810E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.971725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793319 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400472.30030230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55049141 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01370445 eigenvalues EBANDS = -2193.11896226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.05829666 eV energy without entropy = -426.07200111 energy(sigma->0) = -426.06286481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8462515E+01 (-0.8355272E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.971725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793319 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400472.30030230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55049141 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01440995 eigenvalues EBANDS = -2201.58218233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.52081123 eV energy without entropy = -434.53522118 energy(sigma->0) = -434.52561455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.2886927E+00 (-0.2878750E+00) number of electron 674.0000014 magnetization 69.8219885 augmentation part 188.6654532 magnetization 54.3255346 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.971725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10205E+02 rms(broyden)= 0.10204E+02 rms(prec ) = 0.10271E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793319 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400472.30030230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55049141 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01443189 eigenvalues EBANDS = -2201.87089701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80950397 eV energy without entropy = -434.82393586 energy(sigma->0) = -434.81431460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.5415549E+02 (-0.1084997E+02) number of electron 674.0000015 magnetization 66.6457984 augmentation part 198.9003494 magnetization 48.6648601 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.393531 electrons x Angstroem Tr[quadrupol] -14396.156579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004531 eV added-field ion interaction 7.129788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69452E+01 rms(broyden)= 0.69448E+01 rms(prec ) = 0.72598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0079 1.0079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.77743944 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399715.56885145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.54866787 PAW double counting = 52277.65783706 -50569.34835361 entropy T*S EENTRO = 0.01048523 eigenvalues EBANDS = -2829.02815277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.65401308 eV energy without entropy = -380.66449831 energy(sigma->0) = -380.65750816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.2995073E+03 (-0.3093053E+02) number of electron 674.0000014 magnetization 64.9385069 augmentation part 185.1239603 magnetization 43.5921941 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.189619 electrons x Angstroem Tr[quadrupol] -14414.853965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.787915 eV added-field ion interaction -109.506713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13002E+02 rms(broyden)= 0.13001E+02 rms(prec ) = 0.16857E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7212 1.2266 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1243.35755453 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400545.43364091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.11377861 PAW double counting = 57181.60851086 -55515.22679979 entropy T*S EENTRO = -0.00115699 eigenvalues EBANDS = -2125.87645239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -680.16129093 eV energy without entropy = -680.16013394 energy(sigma->0) = -680.16090527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) : 0.1607796E+03 (-0.1200334E+02) number of electron 674.0000016 magnetization 62.6883763 augmentation part 197.3124215 magnetization 48.9858050 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.564642 electrons x Angstroem Tr[quadrupol] -14412.712905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.371741 eV added-field ion interaction 128.395853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92654E+01 rms(broyden)= 0.92650E+01 rms(prec ) = 0.11018E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6995 1.5479 0.3928 0.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1481.67629482 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400129.23323904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.52206910 PAW double counting = 59483.94777919 -57844.79435641 entropy T*S EENTRO = -0.00599242 eigenvalues EBANDS = -2592.79111464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -519.38164426 eV energy without entropy = -519.37565184 energy(sigma->0) = -519.37964678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10230 total energy-change (2. order) : 0.1273892E+03 (-0.6285364E+01) number of electron 674.0000015 magnetization 60.7392018 augmentation part 202.6289130 magnetization 47.2957869 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.802319 electrons x Angstroem Tr[quadrupol] -14390.241852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018832 eV added-field ion interaction 24.111289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43346E+01 rms(broyden)= 0.43345E+01 rms(prec ) = 0.51924E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7266 1.7580 0.5949 0.4224 0.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.74463906 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399540.74094950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.59176717 PAW double counting = 61749.40389297 -60134.51138956 entropy T*S EENTRO = 0.00521347 eigenvalues EBANDS = -2927.78250959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.99242084 eV energy without entropy = -391.99763431 energy(sigma->0) = -391.99415866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) : 0.8264550E+01 (-0.3355711E+01) number of electron 674.0000015 magnetization 59.0089711 augmentation part 200.8296511 magnetization 42.6346090 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.035190 electrons x Angstroem Tr[quadrupol] -14403.470887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031351 eV added-field ion interaction -31.109548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33350E+01 rms(broyden)= 0.33342E+01 rms(prec ) = 0.43608E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7013 1.9290 0.6705 0.3863 0.3863 0.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.51128403 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399938.24726075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.81499434 PAW double counting = 61805.44433274 -60180.74401575 entropy T*S EENTRO = 0.00448126 eigenvalues EBANDS = -2478.80860221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72787120 eV energy without entropy = -383.73235246 energy(sigma->0) = -383.72936495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10286 total energy-change (2. order) :-0.1616051E+02 (-0.1907568E+01) number of electron 674.0000016 magnetization 57.2746804 augmentation part 200.1552069 magnetization 42.5150239 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.810569 electrons x Angstroem Tr[quadrupol] -14412.245958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019222 eV added-field ion interaction 34.032984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48922E+01 rms(broyden)= 0.48919E+01 rms(prec ) = 0.65556E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6854 2.1963 0.7469 0.4136 0.4136 0.1388 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.66594529 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400110.25272198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.61801886 PAW double counting = 62343.42581260 -60720.63886251 entropy T*S EENTRO = 0.01037204 eigenvalues EBANDS = -2387.01386489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.88838546 eV energy without entropy = -399.89875749 energy(sigma->0) = -399.89184280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9732 total energy-change (2. order) : 0.2271805E+02 (-0.5940057E+00) number of electron 674.0000015 magnetization 56.7223494 augmentation part 200.5786251 magnetization 42.3023743 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.672514 electrons x Angstroem Tr[quadrupol] -14406.000923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013232 eV added-field ion interaction 24.223479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26396E+01 rms(broyden)= 0.26395E+01 rms(prec ) = 0.31628E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6441 1.9790 0.7390 0.7390 0.3491 0.3491 0.1378 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.86243012 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400002.75908565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.18312992 PAW double counting = 63115.43920526 -61500.96735413 entropy T*S EENTRO = -0.00298093 eigenvalues EBANDS = -2454.22259205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.17033231 eV energy without entropy = -377.16735138 energy(sigma->0) = -377.16933866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10057 total energy-change (2. order) : 0.2806161E+01 (-0.2340393E+00) number of electron 674.0000015 magnetization 55.9646809 augmentation part 200.8745117 magnetization 39.6918838 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.585604 electrons x Angstroem Tr[quadrupol] -14404.154183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010033 eV added-field ion interaction 12.356889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19260E+01 rms(broyden)= 0.19259E+01 rms(prec ) = 0.23833E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5991 2.0049 0.6846 0.6846 0.3859 0.3859 0.1384 0.3083 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.99903917 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399960.86532639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.30006516 PAW double counting = 62677.61351199 -61058.49689247 entropy T*S EENTRO = -0.00354060 eigenvalues EBANDS = -2487.20794289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.36417087 eV energy without entropy = -374.36063028 energy(sigma->0) = -374.36299068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10354 total energy-change (2. order) :-0.1943726E+01 (-0.1562686E+00) number of electron 674.0000015 magnetization 54.0166307 augmentation part 200.8920463 magnetization 38.5456134 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.486468 electrons x Angstroem Tr[quadrupol] -14401.826630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006923 eV added-field ion interaction 11.716450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12682E+01 rms(broyden)= 0.12682E+01 rms(prec ) = 0.13497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6368 2.1151 0.8522 0.8522 0.5958 0.3438 0.3438 0.1383 0.2910 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.36170937 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399914.77670824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.64213147 PAW double counting = 62638.51860588 -61018.71880533 entropy T*S EENTRO = -0.01234883 eigenvalues EBANDS = -2532.61939639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.30789692 eV energy without entropy = -376.29554810 energy(sigma->0) = -376.30378065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10540 total energy-change (2. order) :-0.5233619E+01 (-0.1459681E+00) number of electron 674.0000015 magnetization 51.5434294 augmentation part 201.0362933 magnetization 35.7359636 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.434759 electrons x Angstroem Tr[quadrupol] -14399.148738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005530 eV added-field ion interaction 11.768225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16478E+01 rms(broyden)= 0.16477E+01 rms(prec ) = 0.20773E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6449 2.1360 0.9876 0.9876 0.5141 0.5141 0.3726 0.3726 0.1382 0.2131 0.2131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.41487728 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399871.18599680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.53691480 PAW double counting = 62860.74797767 -61242.98525497 entropy T*S EENTRO = -0.00539614 eigenvalues EBANDS = -2576.36155249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.54151551 eV energy without entropy = -381.53611936 energy(sigma->0) = -381.53971679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10558 total energy-change (2. order) :-0.3352743E+01 (-0.1133385E+00) number of electron 674.0000015 magnetization 49.7816068 augmentation part 200.6684007 magnetization 35.0821469 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.470395 electrons x Angstroem Tr[quadrupol] -14399.887009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006473 eV added-field ion interaction 11.329346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18535E+01 rms(broyden)= 0.18535E+01 rms(prec ) = 0.23779E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6328 1.9506 1.0907 1.0907 0.6003 0.6003 0.3520 0.3520 0.3591 0.1382 0.2311 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.97505539 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399917.54406100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.49177789 PAW double counting = 62938.28724703 -61320.08301110 entropy T*S EENTRO = -0.01786246 eigenvalues EBANDS = -2532.30031958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.89425869 eV energy without entropy = -384.87639622 energy(sigma->0) = -384.88830453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) :-0.1279858E+01 (-0.6455114E-01) number of electron 674.0000015 magnetization 47.2964626 augmentation part 200.4507064 magnetization 31.9933012 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.387906 electrons x Angstroem Tr[quadrupol] -14401.475412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004402 eV added-field ion interaction 9.342612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14756E+01 rms(broyden)= 0.14756E+01 rms(prec ) = 0.19300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6640 1.8148 1.8148 0.9489 0.6237 0.6237 0.6706 0.3470 0.3470 0.1382 0.2440 0.1974 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.99039248 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399968.54349543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.53142397 PAW double counting = 62823.67099998 -61203.48279595 entropy T*S EENTRO = -0.01165489 eigenvalues EBANDS = -2481.62590173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.17411642 eV energy without entropy = -386.16246153 energy(sigma->0) = -386.17023146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11037 total energy-change (2. order) :-0.2513649E+01 (-0.9570860E-01) number of electron 674.0000015 magnetization 44.7659790 augmentation part 200.2488656 magnetization 30.1110838 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.445977 electrons x Angstroem Tr[quadrupol] -14403.266430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005819 eV added-field ion interaction 10.741240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94400E+00 rms(broyden)= 0.94395E+00 rms(prec ) = 0.11060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6667 1.9277 1.9277 1.0411 0.6417 0.6417 0.6845 0.3530 0.3530 0.3151 0.1382 0.2489 0.2049 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.38760379 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400015.00567190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.23674336 PAW double counting = 62832.97438528 -61212.55384516 entropy T*S EENTRO = -0.00824885 eigenvalues EBANDS = -2437.01564677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.68776510 eV energy without entropy = -388.67951625 energy(sigma->0) = -388.68501549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11014 total energy-change (2. order) :-0.3427497E+01 (-0.7612640E-01) number of electron 674.0000015 magnetization 41.4183379 augmentation part 200.3011023 magnetization 27.5024453 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.565824 electrons x Angstroem Tr[quadrupol] -14404.449782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009366 eV added-field ion interaction 28.821626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62858E+00 rms(broyden)= 0.62854E+00 rms(prec ) = 0.65151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7129 2.3781 1.9358 0.9646 0.9646 0.6888 0.6888 0.5617 0.3527 0.3527 0.3214 0.1382 0.2371 0.2022 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.46444189 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400019.94820314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.48068844 PAW double counting = 62841.38194163 -61221.51794760 entropy T*S EENTRO = -0.01459300 eigenvalues EBANDS = -2450.25850559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.11526222 eV energy without entropy = -392.10066922 energy(sigma->0) = -392.11039788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11600 total energy-change (2. order) :-0.4288199E+01 (-0.1130762E+00) number of electron 674.0000015 magnetization 38.8119551 augmentation part 200.3920418 magnetization 26.1824243 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.633581 electrons x Angstroem Tr[quadrupol] -14404.333854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011744 eV added-field ion interaction 36.053740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62991E+00 rms(broyden)= 0.62990E+00 rms(prec ) = 0.65645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7193 2.6353 1.9717 1.0545 1.0545 0.7052 0.7052 0.4624 0.4624 0.3509 0.3509 0.1382 0.2670 0.2383 0.2036 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.69417875 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400002.23577942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.57462192 PAW double counting = 62781.44114866 -61161.68896339 entropy T*S EENTRO = -0.01422337 eigenvalues EBANDS = -2476.47135975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.40346145 eV energy without entropy = -396.38923808 energy(sigma->0) = -396.39872033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.2565065E+01 (-0.6898296E-01) number of electron 674.0000015 magnetization 35.4154983 augmentation part 200.4219804 magnetization 23.6930581 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.628933 electrons x Angstroem Tr[quadrupol] -14404.103602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011572 eV added-field ion interaction 33.912760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53973E+00 rms(broyden)= 0.53972E+00 rms(prec ) = 0.55524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7418 2.8665 2.0924 1.1343 1.1343 0.6835 0.6835 0.6339 0.6339 0.3508 0.3508 0.3120 0.1382 0.2439 0.1947 0.2011 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.55337038 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399993.91564756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.81363032 PAW double counting = 62723.84657993 -61103.89527797 entropy T*S EENTRO = -0.01788477 eigenvalues EBANDS = -2483.65021175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.96852629 eV energy without entropy = -398.95064152 energy(sigma->0) = -398.96256470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11922 total energy-change (2. order) :-0.3741150E+01 (-0.1069200E+00) number of electron 674.0000015 magnetization 30.5392961 augmentation part 200.3266427 magnetization 20.1251034 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.597808 electrons x Angstroem Tr[quadrupol] -14404.391494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010455 eV added-field ion interaction 28.667186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50665E+00 rms(broyden)= 0.50665E+00 rms(prec ) = 0.52047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7909 3.4305 2.2287 1.2585 1.2585 0.6698 0.6698 0.7693 0.7693 0.3514 0.3514 0.4182 0.1382 0.2972 0.2400 0.1893 0.2025 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.30891282 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400000.19075542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.06491893 PAW double counting = 62642.07009687 -61021.53516885 entropy T*S EENTRO = -0.01373210 eigenvalues EBANDS = -2473.71086335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.70967597 eV energy without entropy = -402.69594386 energy(sigma->0) = -402.70509860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12704 total energy-change (2. order) :-0.4405389E+01 (-0.1739860E+00) number of electron 674.0000015 magnetization 24.0050016 augmentation part 200.1570178 magnetization 15.4068438 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.497831 electrons x Angstroem Tr[quadrupol] -14404.938933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007251 eV added-field ion interaction 20.902223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48920E+00 rms(broyden)= 0.48919E+00 rms(prec ) = 0.51366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 5.5775 2.2317 1.3513 1.3513 0.8983 0.8983 0.6815 0.6815 0.5463 0.3516 0.3516 0.3250 0.1382 0.2814 0.2403 0.2031 0.1935 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.54715459 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400010.76584806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.75912253 PAW double counting = 62525.50906310 -60904.16428016 entropy T*S EENTRO = -0.02066332 eigenvalues EBANDS = -2457.27652929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.11506547 eV energy without entropy = -407.09440215 energy(sigma->0) = -407.10817770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13272 total energy-change (2. order) :-0.3714570E+01 (-0.2139339E+00) number of electron 674.0000015 magnetization 19.3441310 augmentation part 200.0395449 magnetization 13.7801432 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.372451 electrons x Angstroem Tr[quadrupol] -14406.144854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004058 eV added-field ion interaction 14.526695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60056E+00 rms(broyden)= 0.60054E+00 rms(prec ) = 0.63196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 6.3771 2.2958 1.4019 1.4019 0.9204 0.9204 0.6839 0.6839 0.5396 0.3516 0.3516 0.3317 0.2909 0.1382 0.2405 0.2043 0.1942 0.1942 0.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.17481920 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400022.87664391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96089799 PAW double counting = 62405.84477572 -60784.12512243 entropy T*S EENTRO = -0.02440836 eigenvalues EBANDS = -2440.08086902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82963567 eV energy without entropy = -410.80522731 energy(sigma->0) = -410.82149955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11909 total energy-change (2. order) :-0.1681151E+01 (-0.6966397E-01) number of electron 674.0000015 magnetization 18.7363820 augmentation part 200.0027665 magnetization 15.0653237 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.260851 electrons x Angstroem Tr[quadrupol] -14407.065380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001991 eV added-field ion interaction 7.060819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56610E+00 rms(broyden)= 0.56609E+00 rms(prec ) = 0.58590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8884 6.4115 2.3011 1.4086 1.4086 0.9193 0.9193 0.6841 0.6841 0.5364 0.3516 0.3516 0.3291 0.2899 0.1382 0.2405 0.2041 0.1937 0.1937 0.1220 0.0796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.71101117 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400031.75865506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.57588565 PAW double counting = 62303.91175055 -60681.80509386 entropy T*S EENTRO = -0.01766790 eigenvalues EBANDS = -2424.42493266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.51078699 eV energy without entropy = -412.49311909 energy(sigma->0) = -412.50489769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10675 total energy-change (2. order) :-0.4315917E+00 (-0.3949515E-02) number of electron 674.0000015 magnetization 18.4914403 augmentation part 199.9917392 magnetization 15.0528073 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.244996 electrons x Angstroem Tr[quadrupol] -14407.110116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001756 eV added-field ion interaction 5.169677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54684E+00 rms(broyden)= 0.54684E+00 rms(prec ) = 0.56521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 6.6134 2.3132 1.4312 1.4312 0.9142 0.9142 0.6849 0.6849 0.5308 0.3515 0.3515 0.3602 0.3602 0.3256 0.2864 0.1382 0.2406 0.2035 0.1943 0.1943 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.82010327 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400033.67381253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.17150332 PAW double counting = 62292.03052466 -60669.86456093 entropy T*S EENTRO = -0.01568663 eigenvalues EBANDS = -2420.70736503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.94237871 eV energy without entropy = -412.92669209 energy(sigma->0) = -412.93714984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10891 total energy-change (2. order) :-0.1226194E+00 (-0.1181022E-02) number of electron 674.0000015 magnetization 15.1126172 augmentation part 199.9883154 magnetization 11.7789297 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.241491 electrons x Angstroem Tr[quadrupol] -14407.136526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001706 eV added-field ion interaction 4.375198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54550E+00 rms(broyden)= 0.54550E+00 rms(prec ) = 0.56338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9175 7.1214 2.3156 1.4062 1.4062 0.9143 0.9143 0.7499 0.7499 0.6770 0.6770 0.5529 0.3515 0.3515 0.3421 0.2972 0.1382 0.2418 0.2281 0.2024 0.1966 0.1894 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.02567418 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400034.59763641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05685597 PAW double counting = 62288.36986496 -60666.19335937 entropy T*S EENTRO = -0.01472632 eigenvalues EBANDS = -2419.00858629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.06499813 eV energy without entropy = -413.05027181 energy(sigma->0) = -413.06008936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13263 total energy-change (2. order) :-0.7209878E+00 (-0.1445198E-01) number of electron 674.0000015 magnetization 6.2245479 augmentation part 199.9952322 magnetization 3.9902432 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.187740 electrons x Angstroem Tr[quadrupol] -14407.959116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001031 eV added-field ion interaction 3.401378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50098E+00 rms(broyden)= 0.50097E+00 rms(prec ) = 0.51397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2170 12.5769 2.1883 2.0457 2.0457 1.1974 1.1974 0.6850 0.6850 0.7726 0.7726 0.6283 0.3516 0.3516 0.4404 0.3649 0.1382 0.3029 0.2531 0.2403 0.2028 0.1953 0.1913 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.05252880 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400038.68144117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30758103 PAW double counting = 62236.34970136 -60614.16728894 entropy T*S EENTRO = 0.00286974 eigenvalues EBANDS = -2413.94685193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.78598596 eV energy without entropy = -413.78885570 energy(sigma->0) = -413.78694254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15376 total energy-change (2. order) :-0.3223481E+00 (-0.3336001E-01) number of electron 674.0000015 magnetization 4.7609491 augmentation part 200.0111114 magnetization 4.0027794 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.025249 electrons x Angstroem Tr[quadrupol] -14410.090525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.457453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40697E+00 rms(broyden)= 0.40696E+00 rms(prec ) = 0.43290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2577 14.4746 2.0950 2.0950 2.0713 1.1542 1.1542 0.6857 0.6857 0.7364 0.7364 0.7295 0.3516 0.3516 0.4205 0.4205 0.1382 0.3350 0.3063 0.2502 0.2399 0.2028 0.1954 0.1912 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10961642 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400052.22777633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81987579 PAW double counting = 62149.01383176 -60526.90351575 entropy T*S EENTRO = 0.00481305 eigenvalues EBANDS = -2397.22209411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.10833402 eV energy without entropy = -414.11314707 energy(sigma->0) = -414.10993837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12533 total energy-change (2. order) :-0.2499328E+00 (-0.6375042E-02) number of electron 674.0000015 magnetization 5.8998286 augmentation part 199.9817348 magnetization 5.4081856 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.041407 electrons x Angstroem Tr[quadrupol] -14410.728763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -2.356263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34669E+00 rms(broyden)= 0.34669E+00 rms(prec ) = 0.36898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2448 14.9485 1.9909 1.9909 1.9908 1.2094 1.2094 0.8506 0.8506 0.6867 0.6867 0.6726 0.5376 0.5376 0.3515 0.3515 0.3571 0.3033 0.1382 0.2509 0.2397 0.2026 0.1912 0.1956 0.2133 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.29586929 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400057.18987631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53183155 PAW double counting = 62184.37056900 -60562.51523575 entropy T*S EENTRO = 0.00852749 eigenvalues EBANDS = -2389.15686728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35826686 eV energy without entropy = -414.36679435 energy(sigma->0) = -414.36110935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12218 total energy-change (2. order) :-0.5982113E+00 (-0.5868084E-02) number of electron 674.0000015 magnetization 5.7549325 augmentation part 199.9684478 magnetization 4.9141764 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.002099 electrons x Angstroem Tr[quadrupol] -14410.598478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.163268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29576E+00 rms(broyden)= 0.29576E+00 rms(prec ) = 0.31816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 16.6841 2.0760 2.0760 1.9067 1.3486 1.3486 1.0474 1.0474 0.6857 0.6857 0.6259 0.6259 0.5541 0.3515 0.3515 0.3836 0.3327 0.3033 0.1382 0.2502 0.2400 0.2027 0.1954 0.1911 0.1638 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48891433 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400054.31316418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94483276 PAW double counting = 62250.47819549 -60628.96550973 entropy T*S EENTRO = 0.00545641 eigenvalues EBANDS = -2393.89211841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95647819 eV energy without entropy = -414.96193460 energy(sigma->0) = -414.95829699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12535 total energy-change (2. order) :-0.7286989E+00 (-0.6554793E-02) number of electron 674.0000015 magnetization 2.9107977 augmentation part 199.9798783 magnetization 2.0151339 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.027602 electrons x Angstroem Tr[quadrupol] -14410.384006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.323610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26510E+00 rms(broyden)= 0.26510E+00 rms(prec ) = 0.30343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 19.9610 2.2919 2.2919 1.9600 1.3898 1.3898 1.1011 1.1011 0.6852 0.6852 0.6662 0.6662 0.5231 0.5231 0.3516 0.3516 0.3665 0.1382 0.2949 0.2885 0.2493 0.2399 0.2028 0.1954 0.1912 0.1635 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32855016 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400043.26674844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08949917 PAW double counting = 62310.92355154 -60689.84060896 entropy T*S EENTRO = 0.00811834 eigenvalues EBANDS = -2403.22445399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68517704 eV energy without entropy = -415.69329538 energy(sigma->0) = -415.68788316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11993 total energy-change (2. order) :-0.3102688E+00 (-0.4836305E-02) number of electron 674.0000015 magnetization 1.7200505 augmentation part 200.0106358 magnetization 1.3290156 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.090395 electrons x Angstroem Tr[quadrupol] -14410.642325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction -3.255972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23190E+00 rms(broyden)= 0.23190E+00 rms(prec ) = 0.28015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 21.8039 2.3945 2.3945 1.9664 1.5156 1.5156 1.0533 1.0533 0.6858 0.6858 0.7193 0.7193 0.6036 0.3515 0.3515 0.4750 0.4392 0.3507 0.1382 0.3035 0.2614 0.2400 0.2465 0.2028 0.1954 0.1912 0.1636 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.39597140 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400029.06223560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.52961286 PAW double counting = 62306.88177985 -60685.96300839 entropy T*S EENTRO = 0.00482839 eigenvalues EBANDS = -2415.07930947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99544582 eV energy without entropy = -416.00027420 energy(sigma->0) = -415.99705528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10823 total energy-change (2. order) :-0.6245122E-01 (-0.1778678E-02) number of electron 674.0000015 magnetization 1.5351405 augmentation part 200.0354065 magnetization 1.3985917 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.098576 electrons x Angstroem Tr[quadrupol] -14410.455855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction -2.962399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20615E+00 rms(broyden)= 0.20615E+00 rms(prec ) = 0.24976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 22.4375 2.4160 2.4160 1.8674 1.6531 1.6531 1.0266 1.0266 0.6865 0.6865 0.7620 0.7620 0.6479 0.4870 0.4870 0.3515 0.3515 0.3773 0.3283 0.1382 0.3008 0.2503 0.2411 0.2453 0.2028 0.1912 0.1954 0.1636 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68949872 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400014.99509175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31253733 PAW double counting = 62314.15552356 -60693.39560713 entropy T*S EENTRO = 0.00383754 eigenvalues EBANDS = -2429.12551045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05789704 eV energy without entropy = -416.06173458 energy(sigma->0) = -416.05917622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10432 total energy-change (2. order) :-0.1400938E+00 (-0.8493143E-03) number of electron 674.0000015 magnetization 1.3478821 augmentation part 200.0570088 magnetization 1.2476782 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.077684 electrons x Angstroem Tr[quadrupol] -14409.965282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction -4.188805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17653E+00 rms(broyden)= 0.17653E+00 rms(prec ) = 0.21082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 22.9608 2.3916 2.3916 1.8315 1.8315 1.6792 1.0525 1.0525 0.6865 0.6865 0.7979 0.7979 0.6322 0.5453 0.5453 0.3515 0.3515 0.4278 0.3554 0.3005 0.1382 0.2688 0.2494 0.2400 0.2028 0.1912 0.1954 0.2183 0.1636 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.46320071 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -400000.61466470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07964193 PAW double counting = 62326.33241382 -60705.71869841 entropy T*S EENTRO = 0.00393855 eigenvalues EBANDS = -2442.04073785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19799080 eV energy without entropy = -416.20192935 energy(sigma->0) = -416.19930365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.1287558E+00 (-0.6210555E-03) number of electron 674.0000015 magnetization 0.9522840 augmentation part 200.0797770 magnetization 0.8888767 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.052174 electrons x Angstroem Tr[quadrupol] -14409.590678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction -2.034937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15474E+00 rms(broyden)= 0.15474E+00 rms(prec ) = 0.18630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 23.6347 2.6198 2.6198 1.8745 1.8745 1.4915 1.1466 1.1466 0.8585 0.8585 0.6858 0.6858 0.6405 0.6405 0.5480 0.5200 0.3515 0.3515 0.3672 0.3041 0.3041 0.1382 0.2519 0.2403 0.2439 0.2028 0.1954 0.1912 0.1635 0.1690 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.61716609 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399987.61341154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87563867 PAW double counting = 62334.72980106 -60714.23694061 entropy T*S EENTRO = 0.00296789 eigenvalues EBANDS = -2456.99888330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32674659 eV energy without entropy = -416.32971448 energy(sigma->0) = -416.32773589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11041 total energy-change (2. order) :-0.7448846E-01 (-0.7902177E-03) number of electron 674.0000015 magnetization 0.9387742 augmentation part 200.1089366 magnetization 0.9516185 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.014887 electrons x Angstroem Tr[quadrupol] -14408.899230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.447396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11732E+00 rms(broyden)= 0.11732E+00 rms(prec ) = 0.13975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 23.6981 2.6684 2.6684 1.8877 1.8877 1.5289 1.1893 1.1893 0.8966 0.8966 0.6856 0.6856 0.6901 0.6901 0.5801 0.3515 0.3515 0.4443 0.4443 0.3535 0.1382 0.2990 0.2990 0.2514 0.2411 0.2425 0.2028 0.1954 0.1912 0.1636 0.1700 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20478000 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399967.58431227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.69684608 PAW double counting = 62340.92141162 -60720.55869157 entropy T*S EENTRO = 0.00278377 eigenvalues EBANDS = -2478.38096782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40123505 eV energy without entropy = -416.40401882 energy(sigma->0) = -416.40216297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.8814942E-01 (-0.3068767E-03) number of electron 674.0000015 magnetization 1.1105751 augmentation part 200.1206053 magnetization 1.1173156 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.014812 electrons x Angstroem Tr[quadrupol] -14408.437111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.710283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10108E+00 rms(broyden)= 0.10107E+00 rms(prec ) = 0.12018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 23.6572 2.6834 2.6834 1.9024 1.9024 1.6378 1.2395 1.2395 0.9821 0.9821 0.6858 0.6858 0.7313 0.7313 0.6010 0.4811 0.4811 0.3515 0.3515 0.3748 0.3467 0.1382 0.2978 0.2968 0.2509 0.2402 0.2431 0.2028 0.1954 0.1912 0.1636 0.1698 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36245863 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399954.75784559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57132517 PAW double counting = 62342.95398340 -60722.61447842 entropy T*S EENTRO = 0.00252139 eigenvalues EBANDS = -2492.30426419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48938447 eV energy without entropy = -416.49190586 energy(sigma->0) = -416.49022493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.8282519E-01 (-0.4456735E-03) number of electron 674.0000015 magnetization 1.1342832 augmentation part 200.1325299 magnetization 1.0837258 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.066440 electrons x Angstroem Tr[quadrupol] -14407.692666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction 3.582544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87076E-01 rms(broyden)= 0.87075E-01 rms(prec ) = 0.10555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 23.7176 2.7384 2.7384 2.0134 2.0134 1.8592 1.2309 1.2309 1.0740 1.0740 0.6860 0.6860 0.7942 0.7942 0.5868 0.5868 0.5168 0.5168 0.3515 0.3515 0.3630 0.1382 0.3050 0.3050 0.2766 0.2509 0.2411 0.2411 0.2028 0.1954 0.1912 0.1636 0.1698 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.23459706 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399935.85735969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45352736 PAW double counting = 62346.05409085 -60725.71614537 entropy T*S EENTRO = 0.00238937 eigenvalues EBANDS = -2514.04022437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57220967 eV energy without entropy = -416.57459903 energy(sigma->0) = -416.57300612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12166 total energy-change (2. order) :-0.6524735E-01 (-0.7477480E-03) number of electron 674.0000015 magnetization 0.9717820 augmentation part 200.1505714 magnetization 0.8771043 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.134325 electrons x Angstroem Tr[quadrupol] -14406.561471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction 6.842161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71401E-01 rms(broyden)= 0.71399E-01 rms(prec ) = 0.86263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 23.7686 3.5206 2.1446 2.1446 2.1087 2.1087 1.2900 1.2900 1.0763 1.0763 0.8522 0.8522 0.6860 0.6860 0.6557 0.6557 0.5170 0.5170 0.3515 0.3515 0.3717 0.3411 0.1382 0.2998 0.2998 0.2551 0.2487 0.2399 0.2426 0.2028 0.1954 0.1912 0.1636 0.1698 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.49381568 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399907.40508795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32560985 PAW double counting = 62350.85872746 -60730.53456981 entropy T*S EENTRO = 0.00201810 eigenvalues EBANDS = -2545.67488550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63745702 eV energy without entropy = -416.63947512 energy(sigma->0) = -416.63812972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12178 total energy-change (2. order) :-0.5973160E-01 (-0.7078623E-03) number of electron 674.0000015 magnetization 0.7734664 augmentation part 200.1662625 magnetization 0.6734069 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.188599 electrons x Angstroem Tr[quadrupol] -14405.492407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001041 eV added-field ion interaction 9.044054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60218E-01 rms(broyden)= 0.60215E-01 rms(prec ) = 0.67076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 23.7553 4.1582 2.2465 2.2465 2.0308 2.0308 1.3905 1.3905 1.0956 1.0956 0.8863 0.8863 0.6859 0.6859 0.6958 0.6958 0.5326 0.5326 0.3515 0.3515 0.4322 0.3597 0.1382 0.3043 0.3043 0.2762 0.2507 0.2407 0.2416 0.2028 0.1954 0.1911 0.1914 0.1636 0.1698 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.69519575 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399880.66390395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20458717 PAW double counting = 62354.66479858 -60734.35136107 entropy T*S EENTRO = 0.00209684 eigenvalues EBANDS = -2574.54551707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69718862 eV energy without entropy = -416.69928546 energy(sigma->0) = -416.69788757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12210 total energy-change (2. order) :-0.8091236E-01 (-0.7744896E-03) number of electron 674.0000015 magnetization 0.7272779 augmentation part 200.1818829 magnetization 0.6302245 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.242339 electrons x Angstroem Tr[quadrupol] -14404.318313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001718 eV added-field ion interaction 10.174973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43070E-01 rms(broyden)= 0.43067E-01 rms(prec ) = 0.45542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 23.6323 5.0403 2.2845 2.2845 1.9856 1.9856 1.3796 1.2920 1.2920 1.1289 1.1289 0.6859 0.6859 0.7693 0.7268 0.7268 0.6591 0.5156 0.5156 0.3515 0.3515 0.3670 0.3419 0.1382 0.3012 0.3012 0.2617 0.2504 0.2409 0.2418 0.2028 0.1954 0.1912 0.1636 0.1675 0.1696 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.82543757 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399853.08294804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06606455 PAW double counting = 62359.03911044 -60738.73626702 entropy T*S EENTRO = 0.00206384 eigenvalues EBANDS = -2603.18847745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77810098 eV energy without entropy = -416.78016481 energy(sigma->0) = -416.77878892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11864 total energy-change (2. order) :-0.6762439E-01 (-0.6041324E-03) number of electron 674.0000015 magnetization 0.6843818 augmentation part 200.1931637 magnetization 0.5682644 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.293721 electrons x Angstroem Tr[quadrupol] -14403.221434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002524 eV added-field ion interaction 11.455961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44392E-01 rms(broyden)= 0.44390E-01 rms(prec ) = 0.49079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 23.6212 5.6662 2.4074 2.4074 2.0051 2.0051 1.9728 1.1492 1.1492 1.0833 1.0833 0.6859 0.6859 0.8138 0.8138 0.6664 0.6664 0.5226 0.5226 0.3515 0.3515 0.4267 0.3594 0.1382 0.3226 0.2972 0.2972 0.2552 0.2511 0.2408 0.2408 0.2028 0.1954 0.1912 0.1636 0.1698 0.1677 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.10561965 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399828.84592838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96476326 PAW double counting = 62365.04526856 -60744.75789229 entropy T*S EENTRO = 0.00241223 eigenvalues EBANDS = -2628.65688354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84572536 eV energy without entropy = -416.84813760 energy(sigma->0) = -416.84652944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11017 total energy-change (2. order) :-0.4431947E-01 (-0.2191744E-03) number of electron 674.0000015 magnetization 0.3974162 augmentation part 200.1958037 magnetization 0.2784876 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.315927 electrons x Angstroem Tr[quadrupol] -14402.659550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002920 eV added-field ion interaction 11.379480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41127E-01 rms(broyden)= 0.41126E-01 rms(prec ) = 0.45195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 23.8931 6.5564 2.4888 2.4888 2.3506 2.0075 2.0075 1.2064 1.2064 1.0587 1.0587 0.9571 0.9571 0.6860 0.6860 0.6899 0.6899 0.6443 0.5110 0.5110 0.3515 0.3515 0.3853 0.3585 0.1382 0.3042 0.3042 0.2793 0.2514 0.2397 0.2439 0.2439 0.2028 0.1954 0.1912 0.1636 0.1698 0.1677 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.02874226 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399817.60990187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91066215 PAW double counting = 62368.25149532 -60747.97984435 entropy T*S EENTRO = 0.00242060 eigenvalues EBANDS = -2639.79053408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89004484 eV energy without entropy = -416.89246544 energy(sigma->0) = -416.89085170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) :-0.8316009E-01 (-0.3436856E-03) number of electron 674.0000015 magnetization 0.0723917 augmentation part 200.1973947 magnetization 0.0080244 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.322611 electrons x Angstroem Tr[quadrupol] -14402.286109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003045 eV added-field ion interaction 11.620218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31460E-01 rms(broyden)= 0.31459E-01 rms(prec ) = 0.34098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5025 24.1767 7.8682 2.6082 2.6082 2.3674 1.9840 1.9840 1.2274 1.2274 1.1787 1.1787 1.0027 1.0027 0.6859 0.6859 0.7070 0.7070 0.6801 0.5297 0.5297 0.4799 0.3515 0.3515 0.3657 0.3567 0.1382 0.3036 0.3036 0.2761 0.2506 0.2456 0.2404 0.2404 0.2028 0.1954 0.1912 0.1636 0.1698 0.1676 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.26935513 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399809.52836716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81641782 PAW double counting = 62366.96544050 -60746.71854285 entropy T*S EENTRO = 0.00254650 eigenvalues EBANDS = -2648.07697001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97320492 eV energy without entropy = -416.97575143 energy(sigma->0) = -416.97405376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11926 total energy-change (2. order) :-0.7718847E-01 (-0.4262239E-03) number of electron 674.0000015 magnetization -0.0529422 augmentation part 200.1964957 magnetization -0.0507230 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.318181 electrons x Angstroem Tr[quadrupol] -14402.036712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002962 eV added-field ion interaction 11.460645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27312E-01 rms(broyden)= 0.27312E-01 rms(prec ) = 0.30820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 24.2539 9.0153 2.5458 2.5458 2.3483 2.0465 2.0465 1.4357 1.4357 1.2112 1.2112 0.9573 0.9573 0.6859 0.6859 0.7332 0.7332 0.7121 0.6293 0.5114 0.5114 0.3515 0.3515 0.3899 0.3644 0.1382 0.3328 0.3022 0.3022 0.2745 0.2507 0.2442 0.2414 0.2397 0.2028 0.1954 0.1912 0.1636 0.1698 0.1676 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.10986596 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399804.27461113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73143442 PAW double counting = 62362.76670231 -60742.52198818 entropy T*S EENTRO = 0.00254297 eigenvalues EBANDS = -2653.16125489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05039339 eV energy without entropy = -417.05293636 energy(sigma->0) = -417.05124105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11630 total energy-change (2. order) :-0.6466505E-01 (-0.2712127E-03) number of electron 674.0000015 magnetization -0.0829131 augmentation part 200.1906210 magnetization -0.0539995 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.305882 electrons x Angstroem Tr[quadrupol] -14401.952760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002737 eV added-field ion interaction 11.017653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22765E-01 rms(broyden)= 0.22764E-01 rms(prec ) = 0.27082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 24.2934 9.5808 2.6994 2.6994 2.0993 2.0993 1.9456 1.9456 1.3940 1.2111 1.2111 0.9384 0.9384 0.6860 0.6860 0.8456 0.8456 0.6746 0.6746 0.5576 0.5050 0.5050 0.3515 0.3515 0.3784 0.3618 0.1382 0.3154 0.3013 0.3013 0.2740 0.2505 0.2444 0.2402 0.2408 0.2028 0.1954 0.1912 0.1636 0.1698 0.1676 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.66709799 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399803.72212663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67274206 PAW double counting = 62360.97770501 -60740.73153678 entropy T*S EENTRO = 0.00255684 eigenvalues EBANDS = -2653.27841209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11505844 eV energy without entropy = -417.11761528 energy(sigma->0) = -417.11591072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11057 total energy-change (2. order) :-0.2559112E-01 (-0.9402720E-04) number of electron 674.0000015 magnetization -0.0964036 augmentation part 200.1849049 magnetization -0.0604231 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.290973 electrons x Angstroem Tr[quadrupol] -14402.042623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002477 eV added-field ion interaction 10.480642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16234E-01 rms(broyden)= 0.16233E-01 rms(prec ) = 0.19347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5274 24.3287 9.8494 2.9124 2.9124 2.2886 2.2886 1.9744 1.9744 1.2121 1.2121 1.2447 0.9531 0.9531 0.9379 0.9379 0.6860 0.6860 0.6901 0.6901 0.5823 0.5083 0.5083 0.3515 0.3515 0.3868 0.3705 0.3464 0.1382 0.3055 0.3019 0.2904 0.2721 0.2507 0.2442 0.2412 0.2398 0.2028 0.1954 0.1912 0.1636 0.1698 0.1676 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.13034721 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399806.75224046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65623680 PAW double counting = 62359.64769938 -60739.39353935 entropy T*S EENTRO = 0.00243402 eigenvalues EBANDS = -2649.72850230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14064956 eV energy without entropy = -417.14308358 energy(sigma->0) = -417.14146090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11180 total energy-change (2. order) :-0.1814925E-01 (-0.7382963E-04) number of electron 674.0000015 magnetization -0.0856480 augmentation part 200.1790077 magnetization -0.0454742 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.270753 electrons x Angstroem Tr[quadrupol] -14402.225581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002145 eV added-field ion interaction 9.752348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11400E-01 rms(broyden)= 0.11399E-01 rms(prec ) = 0.13268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 24.3547 10.0972 3.1943 3.1943 2.3887 2.3887 1.9618 1.9618 1.2261 1.2261 1.2920 0.9832 0.9832 0.9606 0.9606 0.6859 0.6859 0.7058 0.7058 0.5808 0.5808 0.5130 0.5130 0.3515 0.3515 0.3860 0.3622 0.1382 0.3261 0.3028 0.3028 0.2750 0.2028 0.1912 0.1954 0.2562 0.2510 0.2397 0.2415 0.2436 0.1636 0.1698 0.1676 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.40238530 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399811.84267100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64930553 PAW double counting = 62358.48509523 -60738.22408532 entropy T*S EENTRO = 0.00236961 eigenvalues EBANDS = -2643.92811331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15879881 eV energy without entropy = -417.16116842 energy(sigma->0) = -417.15958868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10799 total energy-change (2. order) :-0.1563638E-01 (-0.3461854E-04) number of electron 674.0000015 magnetization -0.0465090 augmentation part 200.1758499 magnetization -0.0096423 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.255936 electrons x Angstroem Tr[quadrupol] -14402.354989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001916 eV added-field ion interaction 9.218616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94720E-02 rms(broyden)= 0.94715E-02 rms(prec ) = 0.11270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5352 24.3317 10.1154 2.9365 2.3944 2.3944 1.8528 1.8528 1.1973 1.1973 1.0781 0.9395 0.9395 0.8025 0.8025 0.7553 0.5889 0.5889 0.5176 0.5176 0.4070 0.4070 0.4130 0.3611 0.3544 0.3174 0.3048 0.2982 0.1646 0.1661 0.1661 0.1686 0.1873 0.1873 0.1949 0.2744 0.2585 0.2428 0.2428 0.2402 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.86888163 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399815.38721665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64291147 PAW double counting = 62357.21144972 -60736.93689334 entropy T*S EENTRO = 0.00233939 eigenvalues EBANDS = -2639.87282256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17443519 eV energy without entropy = -417.17677459 energy(sigma->0) = -417.17521499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11262 total energy-change (2. order) :-0.1464481E-01 (-0.3594890E-04) number of electron 674.0000015 magnetization -0.0005057 augmentation part 200.1733527 magnetization 0.0218331 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.243002 electrons x Angstroem Tr[quadrupol] -14402.498633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001728 eV added-field ion interaction 9.477797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62054E-02 rms(broyden)= 0.62045E-02 rms(prec ) = 0.78910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5391 24.1578 10.8595 2.9404 2.5093 2.5093 1.8686 1.8686 1.1886 1.1886 1.1939 1.1939 0.9314 0.9314 0.7397 0.7397 0.5942 0.5942 0.5219 0.5219 0.5180 0.4043 0.4043 0.3724 0.3541 0.3474 0.1646 0.1659 0.1659 0.1687 0.1863 0.1863 0.1948 0.3159 0.2988 0.2988 0.2736 0.2538 0.2438 0.2438 0.2402 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.12825155 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399818.58327221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64287274 PAW double counting = 62353.10997033 -60732.78713700 entropy T*S EENTRO = 0.00247270 eigenvalues EBANDS = -2636.99915326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18908001 eV energy without entropy = -417.19155271 energy(sigma->0) = -417.18990424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) :-0.1084977E-01 (-0.1427260E-04) number of electron 674.0000015 magnetization 0.0035540 augmentation part 200.1719322 magnetization 0.0121514 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.236975 electrons x Angstroem Tr[quadrupol] -14402.528578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001643 eV added-field ion interaction 9.242734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52798E-02 rms(broyden)= 0.52795E-02 rms(prec ) = 0.74756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5409 24.1403 11.3258 2.9599 2.6056 2.6056 1.8729 1.8729 1.3902 1.3902 1.2059 1.2059 0.9304 0.9304 0.7518 0.7518 0.6299 0.6299 0.5316 0.5316 0.5222 0.4056 0.4056 0.4318 0.3593 0.3558 0.1646 0.1659 0.1659 0.1687 0.1861 0.1861 0.1948 0.3234 0.3234 0.2976 0.2976 0.2736 0.2555 0.2431 0.2431 0.2402 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.89327308 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399819.77919613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63793421 PAW double counting = 62353.96499406 -60733.64262528 entropy T*S EENTRO = 0.00249436 eigenvalues EBANDS = -2635.57371923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19992978 eV energy without entropy = -417.20242414 energy(sigma->0) = -417.20076123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9267 total energy-change (2. order) :-0.6785271E-02 (-0.1056802E-04) number of electron 674.0000015 magnetization -0.0088669 augmentation part 200.1716867 magnetization -0.0046883 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.231776 electrons x Angstroem Tr[quadrupol] -14402.591166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001572 eV added-field ion interaction 9.731463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48883E-02 rms(broyden)= 0.48881E-02 rms(prec ) = 0.69266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 24.1510 11.7241 3.0039 2.6992 2.6992 1.8348 1.8348 1.6006 1.6006 1.2099 1.2099 0.9258 0.9258 0.7857 0.7857 0.6917 0.6917 0.5300 0.5300 0.5123 0.5123 0.4023 0.4023 0.3766 0.3766 0.3624 0.1645 0.1659 0.1659 0.1688 0.1866 0.1866 0.1948 0.3205 0.3045 0.3010 0.2860 0.2729 0.2552 0.2432 0.2432 0.2402 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.38207403 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399820.68848316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63305906 PAW double counting = 62354.29752295 -60733.97880448 entropy T*S EENTRO = 0.00248363 eigenvalues EBANDS = -2635.15148222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20671505 eV energy without entropy = -417.20919868 energy(sigma->0) = -417.20754293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8676 total energy-change (2. order) :-0.2652670E-02 (-0.7067487E-05) number of electron 674.0000015 magnetization -0.0023465 augmentation part 200.1726124 magnetization 0.0021608 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.227311 electrons x Angstroem Tr[quadrupol] -14402.654359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001512 eV added-field ion interaction 10.222231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36774E-02 rms(broyden)= 0.36772E-02 rms(prec ) = 0.49777E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 24.1057 11.9678 3.1375 2.6821 2.6821 1.8601 1.8601 1.6604 1.6604 1.1955 1.1955 0.9323 0.9323 0.8464 0.8464 0.7158 0.7158 0.5236 0.5236 0.5410 0.5410 0.5150 0.3917 0.3917 0.3697 0.3550 0.3550 0.1645 0.1659 0.1659 0.1690 0.1880 0.1880 0.1948 0.3191 0.3014 0.3014 0.2760 0.2727 0.2574 0.2439 0.2439 0.2402 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.87290139 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399821.42677572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63016123 PAW double counting = 62354.21873126 -60733.90419590 entropy T*S EENTRO = 0.00250524 eigenvalues EBANDS = -2634.89961036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20936772 eV energy without entropy = -417.21187296 energy(sigma->0) = -417.21020280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7321 total energy-change (2. order) :-0.5871678E-03 (-0.1998529E-05) number of electron 674.0000015 magnetization -0.0071597 augmentation part 200.1728414 magnetization -0.0044505 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.225266 electrons x Angstroem Tr[quadrupol] -14402.707436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001485 eV added-field ion interaction 10.802348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26304E-02 rms(broyden)= 0.26303E-02 rms(prec ) = 0.35789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 19.8095 10.5656 2.7368 2.3310 2.2245 1.6061 1.6061 1.7285 1.2682 1.0531 1.0531 0.8715 0.7621 0.7621 0.5358 0.5358 0.5906 0.5891 0.5891 0.4322 0.4002 0.3822 0.3614 0.1615 0.1615 0.1826 0.1731 0.1672 0.1648 0.1973 0.3358 0.3131 0.2961 0.2961 0.2739 0.2680 0.2494 0.2400 0.2459 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.45304603 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399821.93861960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63044921 PAW double counting = 62354.25950638 -60733.94573243 entropy T*S EENTRO = 0.00249501 eigenvalues EBANDS = -2634.96801462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20995489 eV energy without entropy = -417.21244990 energy(sigma->0) = -417.21078656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6339 total energy-change (2. order) : 0.1052917E-03 (-0.8706203E-06) number of electron 674.0000015 magnetization -0.0065180 augmentation part 200.1729077 magnetization -0.0020368 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.224289 electrons x Angstroem Tr[quadrupol] -14402.664417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001472 eV added-field ion interaction 9.417106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14019E-02 rms(broyden)= 0.14016E-02 rms(prec ) = 0.15395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 19.8324 10.7472 2.8932 2.3594 2.0569 1.9381 1.6548 1.6548 1.2902 1.0329 1.0329 0.9006 0.7936 0.7936 0.6611 0.6212 0.5979 0.5979 0.5052 0.4605 0.4605 0.3992 0.3651 0.3651 0.1508 0.1632 0.1647 0.1672 0.1718 0.1842 0.1970 0.3244 0.3055 0.2950 0.2950 0.2738 0.2645 0.2494 0.2459 0.2400 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.06781627 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399822.52016685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63151221 PAW double counting = 62354.36376237 -60734.05140643 entropy T*S EENTRO = 0.00249261 eigenvalues EBANDS = -2633.00077492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20984960 eV energy without entropy = -417.21234220 energy(sigma->0) = -417.21068046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6303 total energy-change (2. order) :-0.1753631E-03 (-0.4500519E-06) number of electron 674.0000015 magnetization -0.0064879 augmentation part 200.1728538 magnetization -0.0024204 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.223229 electrons x Angstroem Tr[quadrupol] -14402.677310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001458 eV added-field ion interaction 9.372598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11484E-02 rms(broyden)= 0.11482E-02 rms(prec ) = 0.13455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4139 19.8342 10.9681 3.1254 2.4160 2.0235 2.0235 1.6748 1.6748 1.2890 1.0385 1.0385 0.9880 0.9880 0.8919 0.7359 0.6148 0.5979 0.5979 0.4791 0.4791 0.4753 0.4147 0.3803 0.3660 0.3446 0.1520 0.1599 0.1648 0.1673 0.1714 0.1863 0.1972 0.3165 0.3040 0.2946 0.2946 0.2740 0.2617 0.2496 0.2459 0.2400 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.02332234 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399822.83481733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63194659 PAW double counting = 62354.30635092 -60733.99258610 entropy T*S EENTRO = 0.00249627 eigenvalues EBANDS = -2632.64365279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21002496 eV energy without entropy = -417.21252123 energy(sigma->0) = -417.21085705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6325 total energy-change (2. order) :-0.2476489E-03 (-0.4816378E-06) number of electron 674.0000015 magnetization -0.0022570 augmentation part 200.1728959 magnetization 0.0013210 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.222000 electrons x Angstroem Tr[quadrupol] -14402.726460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001442 eV added-field ion interaction 9.983381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85269E-03 rms(broyden)= 0.85237E-03 rms(prec ) = 0.98563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 19.8043 11.1864 3.2723 2.4390 2.0071 2.0071 1.6120 1.6120 1.3248 1.3248 1.2250 0.9267 0.9267 0.9202 0.7837 0.6502 0.6502 0.5568 0.5177 0.5177 0.4749 0.4749 0.3988 0.3718 0.3638 0.1560 0.1560 0.1648 0.1673 0.1712 0.1862 0.1979 0.3300 0.3111 0.2969 0.2969 0.2730 0.2756 0.2515 0.2500 0.2458 0.2422 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.63412113 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399823.20243735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63240694 PAW double counting = 62354.23254576 -60733.91717356 entropy T*S EENTRO = 0.00248984 eigenvalues EBANDS = -2632.88914052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21027261 eV energy without entropy = -417.21276245 energy(sigma->0) = -417.21110255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4808 total energy-change (2. order) :-0.1586752E-03 (-0.2672730E-06) number of electron 674.0000015 magnetization 0.0034323 augmentation part 200.1728410 magnetization 0.0057359 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.221311 electrons x Angstroem Tr[quadrupol] -14402.768679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001433 eV added-field ion interaction 10.612711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51624E-03 rms(broyden)= 0.51576E-03 rms(prec ) = 0.57090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 19.9777 11.3532 3.4004 2.4452 1.9966 1.9966 1.5942 1.5942 1.5665 1.5665 1.0503 1.0503 0.8934 0.8934 0.8066 0.7074 0.7074 0.5511 0.5511 0.5010 0.5010 0.4429 0.4429 0.3944 0.3705 0.3634 0.1548 0.1548 0.1859 0.1980 0.1712 0.1672 0.1648 0.3292 0.3102 0.2963 0.2963 0.2746 0.2701 0.2399 0.2415 0.2458 0.2493 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.26346031 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399823.43967045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63291903 PAW double counting = 62354.28181556 -60733.96577559 entropy T*S EENTRO = 0.00249311 eigenvalues EBANDS = -2633.28258840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21043128 eV energy without entropy = -417.21292439 energy(sigma->0) = -417.21126232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4931 total energy-change (2. order) :-0.1459523E-03 (-0.2561731E-06) number of electron 674.0000015 magnetization 0.0027576 augmentation part 200.1727092 magnetization 0.0035446 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.220742 electrons x Angstroem Tr[quadrupol] -14402.808574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001426 eV added-field ion interaction 11.244033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32642E-03 rms(broyden)= 0.32566E-03 rms(prec ) = 0.36414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2986 14.0049 11.0526 2.8962 2.2208 2.2208 2.2404 2.0907 1.1260 1.1260 1.1554 1.0155 0.8197 0.7830 0.7830 0.6584 0.6459 0.5202 0.5202 0.4532 0.4242 0.3806 0.3692 0.3557 0.3557 0.1543 0.1593 0.1719 0.1674 0.1648 0.1986 0.3325 0.3099 0.2982 0.2745 0.2695 0.2548 0.2356 0.2416 0.2459 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.89478979 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399823.64629890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63344842 PAW double counting = 62354.38764043 -60734.07137954 entropy T*S EENTRO = 0.00248822 eigenvalues EBANDS = -2633.70818079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21057724 eV energy without entropy = -417.21306545 energy(sigma->0) = -417.21140664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4253 total energy-change (2. order) :-0.2041508E-03 (-0.2170614E-06) number of electron 674.0000015 magnetization -0.0015091 augmentation part 200.1727380 magnetization -0.0008568 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.220275 electrons x Angstroem Tr[quadrupol] -14402.845886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001420 eV added-field ion interaction 11.877461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34941E-03 rms(broyden)= 0.34871E-03 rms(prec ) = 0.42059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2916 13.9214 11.0097 2.9474 2.3965 2.3965 2.2652 2.0435 1.1618 1.1618 1.1420 1.1672 0.9448 0.7714 0.7714 0.6599 0.6599 0.5312 0.5312 0.4514 0.4514 0.4048 0.3693 0.3677 0.3677 0.1523 0.1576 0.1705 0.1674 0.1648 0.1987 0.3464 0.3261 0.3077 0.2977 0.2746 0.2696 0.2548 0.2357 0.2415 0.2460 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.52822354 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399823.77361994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63340525 PAW double counting = 62354.40131200 -60734.08506506 entropy T*S EENTRO = 0.00248672 eigenvalues EBANDS = -2634.21443903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21078139 eV energy without entropy = -417.21326810 energy(sigma->0) = -417.21161029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3889 total energy-change (2. order) :-0.1814801E-03 (-0.1546822E-06) number of electron 674.0000015 magnetization -0.0022180 augmentation part 200.1728004 magnetization -0.0007254 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.219984 electrons x Angstroem Tr[quadrupol] -14402.881205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001416 eV added-field ion interaction 12.518139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34169E-03 rms(broyden)= 0.34098E-03 rms(prec ) = 0.42758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 13.9356 11.0008 3.2778 2.4419 2.4419 2.2533 2.0189 1.3527 1.1387 1.1387 1.1736 0.9809 0.7678 0.7678 0.6872 0.6872 0.5967 0.5058 0.5058 0.4815 0.4361 0.3914 0.3676 0.3593 0.3593 0.1487 0.1585 0.1704 0.1674 0.1648 0.1985 0.3398 0.3205 0.3075 0.2976 0.2746 0.2695 0.2548 0.2356 0.2415 0.2460 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.16890581 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399823.82661293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63304676 PAW double counting = 62354.36655812 -60734.05045896 entropy T*S EENTRO = 0.00248858 eigenvalues EBANDS = -2634.80180539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21096287 eV energy without entropy = -417.21345145 energy(sigma->0) = -417.21179239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3617 total energy-change (2. order) :-0.1060486E-03 (-0.1086319E-06) number of electron 674.0000015 magnetization -0.0016488 augmentation part 200.1728231 magnetization -0.0002242 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.219652 electrons x Angstroem Tr[quadrupol] -14402.917928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001411 eV added-field ion interaction 13.154601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28133E-03 rms(broyden)= 0.28047E-03 rms(prec ) = 0.31271E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 13.9573 11.0207 3.6316 2.5929 2.5929 2.2524 2.1318 1.5159 1.1403 1.1403 1.1543 1.0233 0.9941 0.7855 0.7855 0.6374 0.6374 0.5411 0.5411 0.4746 0.4317 0.4317 0.1456 0.1613 0.1705 0.1674 0.1648 0.1984 0.3769 0.3667 0.3576 0.3576 0.3327 0.3172 0.3074 0.2977 0.2749 0.2695 0.2356 0.2548 0.2415 0.2460 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.80537216 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399823.92955203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63307400 PAW double counting = 62354.36658427 -60734.05051154 entropy T*S EENTRO = 0.00248947 eigenvalues EBANDS = -2635.33544038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21106892 eV energy without entropy = -417.21355838 energy(sigma->0) = -417.21189874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3664 total energy-change (2. order) :-0.9339669E-04 (-0.9667825E-07) number of electron 674.0000015 magnetization -0.0014195 augmentation part 200.1728070 magnetization -0.0003595 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.219366 electrons x Angstroem Tr[quadrupol] -14402.986428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001408 eV added-field ion interaction 14.446502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23374E-03 rms(broyden)= 0.23270E-03 rms(prec ) = 0.26744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 13.9694 11.0037 4.1016 2.7595 2.4292 2.2631 2.1742 1.6076 1.1667 1.1667 1.1134 1.1134 0.9972 0.7736 0.7736 0.6308 0.6308 0.5952 0.5684 0.4971 0.4971 0.1460 0.1613 0.1705 0.1674 0.1648 0.1984 0.4124 0.3889 0.3889 0.3647 0.3588 0.3588 0.3282 0.3113 0.3089 0.2978 0.2742 0.2698 0.2354 0.2547 0.2417 0.2461 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.09727705 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399824.01498089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63321400 PAW double counting = 62354.38755647 -60734.07154506 entropy T*S EENTRO = 0.00249051 eigenvalues EBANDS = -2636.54208953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21116231 eV energy without entropy = -417.21365282 energy(sigma->0) = -417.21199248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.5189426E-04 (-0.4220117E-07) number of electron 674.0000015 magnetization 0.0012331 augmentation part 200.1728029 magnetization 0.0021141 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.219225 electrons x Angstroem Tr[quadrupol] -14403.020969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001406 eV added-field ion interaction 15.091276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16652E-03 rms(broyden)= 0.16507E-03 rms(prec ) = 0.18026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1186 11.6441 4.6585 2.5494 2.5494 2.5522 2.0846 1.5850 1.5850 1.6835 1.1142 1.1142 0.9449 0.9449 0.7993 0.6645 0.6645 0.6588 0.5585 0.4703 0.4703 0.1464 0.1718 0.1680 0.1648 0.1658 0.4117 0.3931 0.3840 0.3566 0.3278 0.3278 0.3124 0.3062 0.2937 0.2704 0.2742 0.2362 0.2428 0.2485 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.74205224 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399824.07164911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63331677 PAW double counting = 62354.39260898 -60734.07667784 entropy T*S EENTRO = 0.00249032 eigenvalues EBANDS = -2637.13027071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21121421 eV energy without entropy = -417.21370452 energy(sigma->0) = -417.21204431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3052 total energy-change (2. order) :-0.4023207E-04 (-0.4149674E-07) number of electron 674.0000015 magnetization 0.0003629 augmentation part 200.1727588 magnetization 0.0005376 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.219027 electrons x Angstroem Tr[quadrupol] -14403.056124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001403 eV added-field ion interaction 15.731162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98243E-04 rms(broyden)= 0.95759E-04 rms(prec ) = 0.10132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1280 11.7105 4.8984 2.9621 2.9621 2.1636 2.1636 1.8539 1.5659 1.5659 1.1585 1.0494 1.0494 0.9607 0.7742 0.7018 0.7018 0.6538 0.5576 0.4766 0.4649 0.4523 0.1473 0.1717 0.1648 0.1659 0.1677 0.4057 0.3853 0.3622 0.3565 0.3363 0.3167 0.3115 0.2979 0.2938 0.2739 0.2700 0.2362 0.2427 0.2483 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.38194090 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399824.16074295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63361570 PAW double counting = 62354.41518910 -60734.09934265 entropy T*S EENTRO = 0.00248853 eigenvalues EBANDS = -2637.68131822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21125444 eV energy without entropy = -417.21374297 energy(sigma->0) = -417.21208395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2778 total energy-change (2. order) :-0.5023598E-04 (-0.2508130E-07) number of electron 674.0000015 magnetization 0.0008856 augmentation part 200.1727728 magnetization 0.0011560 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.219341 electrons x Angstroem Tr[quadrupol] -14402.691270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001407 eV added-field ion interaction 8.554933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29315E-03 rms(broyden)= 0.29232E-03 rms(prec ) = 0.42372E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1253 11.7034 4.8946 3.1709 3.1709 2.1471 2.1471 1.8540 1.5385 1.5385 1.1653 0.9813 0.9813 1.0153 0.9739 0.8027 0.7083 0.6314 0.6314 0.0546 0.5339 0.4837 0.4575 0.4378 0.1721 0.1691 0.1648 0.1673 0.4062 0.3790 0.3598 0.3598 0.3348 0.3116 0.3116 0.2956 0.2934 0.2740 0.2701 0.2363 0.2429 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.20570801 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399824.17230289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63358426 PAW double counting = 62354.39660405 -60734.08079155 entropy T*S EENTRO = 0.00248980 eigenvalues EBANDS = -2630.49351150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21130467 eV energy without entropy = -417.21379447 energy(sigma->0) = -417.21213461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2249 total energy-change (2. order) :-0.9945979E-05 (-0.3181494E-08) number of electron 674.0000015 magnetization 0.0008856 augmentation part 200.1727728 magnetization 0.0011560 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.219369 electrons x Angstroem Tr[quadrupol] -14402.524943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001408 eV added-field ion interaction 5.283438 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.93421240 Ewald energy TEWEN = 349997.34628183 -Hartree energ DENC = -399824.16584519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63359448 PAW double counting = 62354.39856368 -60734.08275024 entropy T*S EENTRO = 0.00248934 eigenvalues EBANDS = -2627.22849422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21131462 eV energy without entropy = -417.21380396 energy(sigma->0) = -417.21214440 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0075 2 -74.0061 3 -74.0083 4 -74.0041 5 -74.0027 6 -73.9867 7 -74.0046 8 -74.0024 9 -73.9879 10 -74.0031 11 -74.0049 12 -74.0040 13 -73.9874 14 -74.0020 15 -74.0024 16 -73.9871 17 -74.5107 18 -74.5033 19 -74.5110 20 -74.4945 21 -74.5090 22 -74.4955 23 -74.5047 24 -74.4746 25 -74.5099 26 -74.5125 27 -74.4966 28 -74.4816 29 -74.5248 30 -74.5195 31 -74.4774 32 -74.5205 33 -74.4763 34 -74.4678 35 -74.4892 36 -74.4798 37 -74.4774 38 -74.4828 39 -74.4834 40 -74.4773 41 -74.4777 42 -74.4869 43 -74.4840 44 -74.4829 45 -74.4813 46 -74.4869 47 -74.4834 48 -74.4750 49 -74.0222 50 -73.9533 51 -74.2912 52 -73.9609 53 -73.9558 54 -73.9755 55 -73.9501 56 -73.9907 57 -73.9545 58 -73.9556 59 -73.9712 60 -73.9850 61 -73.9846 62 -73.9690 63 -73.9917 64 -73.9841 65 -41.5060 66 -41.2760 67 -40.0364 68 -40.8008 69 -78.1657 70 -77.3311 71 -75.7664 72 -76.0414 73 -94.1548 E-fermi : -0.3151 XC(G=0): -5.1494 alpha+bet : -5.3760 Fermi energy: -0.3150890257 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2409 1.00000 2 -22.5835 1.00000 3 -21.6630 1.00000 4 -20.5288 1.00000 5 -10.3731 1.00000 6 -10.1515 1.00000 7 -9.9407 1.00000 8 -9.6741 1.00000 9 -8.5898 1.00000 10 -8.1116 1.00000 11 -8.1062 1.00000 12 -8.1046 1.00000 13 -8.1009 1.00000 14 -8.0946 1.00000 15 -8.0934 1.00000 16 -7.7926 1.00000 17 -7.4606 1.00000 18 -7.4094 1.00000 19 -7.2011 1.00000 20 -7.1707 1.00000 21 -7.1666 1.00000 22 -7.1153 1.00000 23 -7.0276 1.00000 24 -7.0252 1.00000 25 -7.0244 1.00000 26 -7.0196 1.00000 27 -7.0174 1.00000 28 -7.0156 1.00000 29 -7.0143 1.00000 30 -7.0123 1.00000 31 -6.8568 1.00000 32 -6.5658 1.00000 33 -6.5621 1.00000 34 -6.5560 1.00000 35 -6.2803 1.00000 36 -6.2713 1.00000 37 -6.2705 1.00000 38 -6.2643 1.00000 39 -6.2606 1.00000 40 -6.2582 1.00000 41 -6.2565 1.00000 42 -6.2535 1.00000 43 -6.2520 1.00000 44 -6.2513 1.00000 45 -6.2511 1.00000 46 -6.2488 1.00000 47 -6.2482 1.00000 48 -6.2460 1.00000 49 -6.2432 1.00000 50 -6.2005 1.00000 51 -6.1650 1.00000 52 -6.1629 1.00000 53 -6.1543 1.00000 54 -6.1160 1.00000 55 -6.1084 1.00000 56 -6.1030 1.00000 57 -6.1002 1.00000 58 -6.0958 1.00000 59 -6.0918 1.00000 60 -6.0416 1.00000 61 -5.9402 1.00000 62 -5.9040 1.00000 63 -5.9004 1.00000 64 -5.8990 1.00000 65 -5.8937 1.00000 66 -5.8852 1.00000 67 -5.8171 1.00000 68 -5.7803 1.00000 69 -5.7772 1.00000 70 -5.7732 1.00000 71 -5.7713 1.00000 72 -5.7699 1.00000 73 -5.7262 1.00000 74 -5.4356 1.00000 75 -5.4270 1.00000 76 -5.4251 1.00000 77 -5.4238 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-.227E+01 -.638E-06 0.494E-04 -.216E-02 ----------------------------------------------------------------------------------------------- -.142E+02 0.116E+01 0.370E+02 -.639E-12 -.284E-12 -.432E-11 0.142E+02 -.116E+01 -.375E+02 -.897E-04 -.995E-04 0.495E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08686 6.40113 29.05013 -0.007293 0.006982 -0.206682 9.70106 8.80140 29.05010 -0.001640 -0.003385 -0.208896 8.31527 6.40113 29.05015 0.004668 0.006906 -0.204510 6.92933 8.80148 29.04978 -0.002103 0.003909 -0.238256 12.47268 4.00063 29.05019 -0.011669 -0.003652 -0.201066 11.08668 1.60020 29.04976 -0.023979 -0.007451 -0.240012 9.70105 4.00065 29.04980 -0.002530 -0.001614 -0.236405 2.77165 1.60027 29.05016 -0.010369 -0.001345 -0.203651 15.24450 8.80171 29.04984 -0.002819 0.024412 -0.232323 13.85861 6.40124 29.05018 -0.005298 0.016946 -0.202028 12.47281 8.80149 29.04982 0.000035 0.004874 -0.234231 5.54351 6.40121 29.05019 0.001355 0.014505 -0.200312 8.31542 1.60020 29.04978 0.018500 -0.007783 -0.238164 6.92948 4.00066 29.05018 0.011043 -0.000874 -0.201460 5.54359 1.60021 29.05018 0.009119 -0.006836 -0.201842 4.15760 4.00069 29.04997 -0.002806 0.002344 -0.221358 12.47267 7.20085 2.26510 -0.006965 -0.026730 0.183032 11.08705 4.80086 2.26503 0.014954 0.009019 0.176261 9.70105 7.20104 2.26562 0.002639 -0.009886 0.230427 2.77226 4.80025 2.26647 0.049678 -0.046337 0.306962 11.08668 9.60145 2.26504 -0.018655 -0.007586 0.177827 4.15734 2.40093 2.26626 -0.021656 0.049348 0.287109 8.31539 9.60153 2.26491 0.020428 -0.000296 0.165761 1.38683 2.40084 2.26576 0.088596 0.042137 0.242389 8.31525 4.80094 2.26490 0.007832 0.015428 0.165179 6.92948 7.20111 2.26496 0.016373 -0.003733 0.171185 5.54281 4.80038 2.26598 -0.056498 -0.035043 0.262763 4.15755 7.20028 2.26535 -0.002082 -0.078950 0.205788 9.70127 2.40003 2.26498 0.022163 -0.031317 0.172097 8.31536 0.00013 2.26499 0.017942 0.012083 0.173184 6.92859 2.40062 2.26528 -0.064615 0.022306 0.199673 11.08686 0.00017 2.26484 -0.002517 0.015710 0.160021 5.53371 3.19804 4.53565 -0.001170 0.005087 0.009211 4.15976 5.58853 4.54151 0.001813 -0.003959 0.017798 2.78477 3.20185 4.54999 0.002190 0.002178 0.012591 12.47329 5.59678 4.52341 0.003948 -0.004483 0.028296 6.93544 0.79632 4.51675 -0.000844 0.006035 0.030421 11.09128 7.99604 4.52103 0.006076 0.006625 0.021323 4.15892 0.79089 4.52091 0.001024 0.010048 0.030618 13.86384 7.99712 4.51583 0.001860 0.000171 0.030851 9.70259 5.59318 4.52447 0.001244 -0.008816 0.020028 8.32183 3.18912 4.51051 -0.004208 -0.001786 0.029760 6.93395 5.60020 4.51717 -0.005947 -0.008300 0.027954 11.09187 3.19305 4.51655 -0.000949 -0.002708 0.032912 8.31575 7.99584 4.52242 -0.007563 0.006162 0.022125 1.38578 0.79727 4.51603 -0.001434 0.004718 0.027555 5.54196 7.99999 4.51354 -0.003462 -0.000682 0.032586 9.70360 0.79449 4.52726 0.002020 0.005312 0.021964 6.95735 3.98595 6.78110 -0.009753 0.014280 0.040461 5.55654 1.56504 6.81343 -0.008075 0.016983 0.003382 4.15942 3.98152 6.88498 0.007303 -0.004039 -0.135523 8.32288 1.58478 6.83380 0.001342 0.004546 -0.009356 5.55907 6.40884 6.81144 -0.005108 -0.025666 0.012249 15.24828 8.79106 6.82700 0.003473 0.008019 -0.019534 13.85109 6.40495 6.81998 0.007193 -0.012938 -0.007782 12.47869 8.78770 6.82422 -0.003713 -0.000626 -0.020821 2.76605 1.56619 6.81616 0.009283 0.016567 -0.000236 12.45442 3.99076 6.82022 0.017323 -0.001955 -0.008420 11.08918 1.58737 6.82661 -0.007663 -0.004487 -0.013631 9.70847 3.98794 6.82890 -0.008436 0.003340 -0.015195 9.70519 8.78234 6.82540 -0.004594 0.001043 -0.018849 8.32334 6.39097 6.83742 -0.007601 -0.008962 0.004773 6.93281 8.78816 6.82352 0.001609 -0.002224 -0.021422 11.08687 6.39077 6.82793 -0.001641 -0.000771 -0.019166 7.22153 3.38726 9.60736 0.158589 -0.211141 -0.027851 7.21783 4.89121 9.25117 0.228174 0.338930 -0.498879 5.18380 4.14096 9.39064 -0.342285 -0.001133 -0.136839 3.78738 4.90845 9.32073 -0.024252 0.004873 0.039636 6.77693 4.23167 9.82996 -0.630582 -0.051024 -1.869076 4.21560 4.05286 9.11698 0.039620 -0.007149 0.114252 8.47362 4.46502 11.73436 1.006949 0.614744 0.107314 6.44240 5.70197 12.50407 -0.279267 1.850717 0.138275 7.04787 4.55717 11.91017 -0.184315 -2.531623 2.157785 ----------------------------------------------------------------------------------- total drift: 0.000166 0.000373 0.003243 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8846757740 eV energy without entropy= -454.8871651130 energy(sigma->0) = -454.88550555 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.217 7.204 7.798 2 0.376 0.217 7.204 7.798 3 0.377 0.217 7.204 7.797 4 0.376 0.217 7.204 7.798 5 0.376 0.217 7.204 7.797 6 0.376 0.217 7.206 7.799 7 0.376 0.217 7.204 7.798 8 0.376 0.217 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.217 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.798 15 0.376 0.217 7.204 7.798 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.277 7.197 7.842 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.835 34 0.365 0.272 7.197 7.833 35 0.365 0.273 7.193 7.831 36 0.365 0.272 7.198 7.836 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.271 7.198 7.835 42 0.366 0.274 7.198 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.617 0.353 2.120 66 1.149 0.635 0.351 2.136 67 1.130 0.704 0.330 2.164 68 1.167 0.622 0.349 2.138 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.628 0.000 0.782 72 0.155 0.627 0.000 0.782 73 0.524 0.698 0.125 1.347 -------------------------------------------------- tot 29.45 21.54 462.37 513.36 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 -0.000 -0.000 2 0.000 -0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 0.000 -0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 -0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 0.000 -0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 0.000 0.000 0.000 0.000 37 -0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 0.000 0.000 0.000 0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 -0.000 -0.000 0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5889.542 User time (sec): 4539.385 System time (sec): 1350.157 Elapsed time (sec): 5895.007 Maximum memory used (kb): 221276. Average memory used (kb): N/A Minor page faults: 134499 Major page faults: 0 Voluntary context switches: 2672