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 2024.10.15 23:01:20 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 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 6 2.77 3 2.77 32 2.78 23 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.79 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 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 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 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 12 2.77 15 2.77 14 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 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 17 2.77 21 2.77 18 2.77 23 2.77 1 2.78 3 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77 35 2.78 16 2.78 5 2.78 10 2.78 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- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 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 2.78 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 2.79 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.78 3 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 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 34 2.77 33 2.77 16 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 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 33 2.78 15 2.78 14 2.78 13 2.78 32 1.000 0.000 0.078- 46 2.76 47 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 2.77 31 2.78 43 2.78 37 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 27 2.77 43 2.77 20 2.77 40 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 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.79 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 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 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 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 53 2.80 50 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 2.64 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 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79 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 44 2.79 51 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- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.56 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64 67 0.251 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64 69 0.390 0.440 0.337- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.466 0.404- 72 0.284 0.595 0.430- 73 0.399 0.472 0.412- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666633370 0.666693330 0.999784830 0.416669820 0.916655910 0.999781910 0.416670150 0.666694090 0.999786700 0.166653650 0.916683250 0.999748580 0.916644450 0.416658490 0.999795070 0.916615640 0.166650520 0.999749150 0.666665160 0.416661650 0.999751370 0.166640100 0.166669420 0.999790860 0.916622010 0.916743600 0.999756970 0.916627810 0.666718360 0.999793740 0.666660420 0.916685850 0.999754650 0.166648680 0.666713420 0.999794140 0.666727420 0.166647070 0.999750320 0.416695900 0.416667860 0.999792640 0.416698660 0.166649780 0.999793180 0.166653830 0.416676720 0.999773090 0.750025680 0.749913180 0.078071500 0.750030230 0.500021090 0.078064080 0.500022780 0.749966710 0.078122620 0.000201870 0.499855700 0.078202660 0.499960780 0.999974100 0.078065990 0.249867400 0.250144800 0.078181490 0.250054120 0.999998590 0.078052580 0.000176240 0.250130670 0.078133980 0.499998430 0.500040790 0.078052060 0.250046180 0.749987000 0.078059520 0.249904830 0.499890050 0.078154550 0.000118070 0.749749090 0.078095150 0.750107840 0.249906180 0.078059710 0.750026970 0.000032530 0.078060200 0.499786290 0.250068590 0.078088040 0.999975760 0.000045380 0.078045500 0.332583550 0.333082140 0.156143160 0.084177090 0.582045670 0.156350960 0.084437570 0.333471020 0.156640520 0.833600790 0.582896740 0.155733410 0.584076630 0.082948900 0.155501310 0.584005100 0.832801570 0.155643180 0.333926650 0.082386240 0.155647960 0.834022310 0.832901740 0.155469370 0.583885440 0.582507740 0.155761040 0.584518450 0.332143300 0.155285400 0.333787390 0.583246230 0.155516250 0.834167630 0.332550330 0.155497130 0.333644820 0.832778770 0.155691460 0.083467610 0.083041600 0.155475050 0.083259170 0.833197850 0.155391060 0.833856100 0.082755180 0.155856060 0.419928760 0.415157330 0.233419760 0.419647500 0.163034400 0.234526390 0.167835090 0.414669730 0.236901510 0.668162130 0.165063870 0.235218730 0.167679270 0.667430190 0.234462880 0.917544200 0.915605250 0.234977300 0.915807840 0.667049470 0.234744230 0.667906720 0.915239260 0.234880840 0.167925810 0.163153880 0.234619160 0.915557530 0.415632580 0.234752320 0.917532550 0.165315690 0.234968770 0.667980010 0.415350540 0.235045780 0.418021180 0.914683210 0.234922370 0.417920080 0.665602810 0.235352780 0.167675740 0.915281800 0.234855790 0.667193470 0.665596390 0.235009130 0.475354240 0.352555540 0.330633550 0.396447170 0.510089670 0.318097340 0.251467670 0.431299100 0.323129700 0.085923430 0.511247880 0.320853740 0.389884130 0.440457920 0.337251670 0.168981100 0.422088670 0.313866680 0.532414980 0.466122560 0.404051290 0.283690260 0.595358350 0.430059740 0.399436470 0.471884570 0.411669760 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66663337 0.66669333 0.99978483 0.41666982 0.91665591 0.99978191 0.41667015 0.66669409 0.99978670 0.16665365 0.91668325 0.99974858 0.91664445 0.41665849 0.99979507 0.91661564 0.16665052 0.99974915 0.66666516 0.41666165 0.99975137 0.16664010 0.16666942 0.99979086 0.91662201 0.91674360 0.99975697 0.91662781 0.66671836 0.99979374 0.66666042 0.91668585 0.99975465 0.16664868 0.66671342 0.99979414 0.66672742 0.16664707 0.99975032 0.41669590 0.41666786 0.99979264 0.41669866 0.16664978 0.99979318 0.16665383 0.41667672 0.99977309 0.75002568 0.74991318 0.07807150 0.75003023 0.50002109 0.07806408 0.50002278 0.74996671 0.07812262 0.00020187 0.49985570 0.07820266 0.49996078 0.99997410 0.07806599 0.24986740 0.25014480 0.07818149 0.25005412 0.99999859 0.07805258 0.00017624 0.25013067 0.07813398 0.49999843 0.50004079 0.07805206 0.25004618 0.74998700 0.07805952 0.24990483 0.49989005 0.07815455 0.00011807 0.74974909 0.07809515 0.75010784 0.24990618 0.07805971 0.75002697 0.00003253 0.07806020 0.49978629 0.25006859 0.07808804 0.99997576 0.00004538 0.07804550 0.33258355 0.33308214 0.15614316 0.08417709 0.58204567 0.15635096 0.08443757 0.33347102 0.15664052 0.83360079 0.58289674 0.15573341 0.58407663 0.08294890 0.15550131 0.58400510 0.83280157 0.15564318 0.33392665 0.08238624 0.15564796 0.83402231 0.83290174 0.15546937 0.58388544 0.58250774 0.15576104 0.58451845 0.33214330 0.15528540 0.33378739 0.58324623 0.15551625 0.83416763 0.33255033 0.15549713 0.33364482 0.83277877 0.15569146 0.08346761 0.08304160 0.15547505 0.08325917 0.83319785 0.15539106 0.83385610 0.08275518 0.15585606 0.41992876 0.41515733 0.23341976 0.41964750 0.16303440 0.23452639 0.16783509 0.41466973 0.23690151 0.66816213 0.16506387 0.23521873 0.16767927 0.66743019 0.23446288 0.91754420 0.91560525 0.23497730 0.91580784 0.66704947 0.23474423 0.66790672 0.91523926 0.23488084 0.16792581 0.16315388 0.23461916 0.91555753 0.41563258 0.23475232 0.91753255 0.16531569 0.23496877 0.66798001 0.41535054 0.23504578 0.41802118 0.91468321 0.23492237 0.41792008 0.66560281 0.23535278 0.16767574 0.91528180 0.23485579 0.66719347 0.66559639 0.23500913 0.47535424 0.35255554 0.33063355 0.39644717 0.51008967 0.31809734 0.25146767 0.43129910 0.32312970 0.08592343 0.51124788 0.32085374 0.38988413 0.44045792 0.33725167 0.16898110 0.42208867 0.31386668 0.53241498 0.46612256 0.40405129 0.28369026 0.59535835 0.43005974 0.39943647 0.47188457 0.41166976 position of ions in cartesian coordinates (Angst): 11.08667865 6.40128071 29.04615879 9.70101283 8.80130568 29.04607396 8.31536564 6.40128801 29.04621312 6.92926011 8.80156819 29.04510564 12.47247086 4.00056193 29.04645629 11.08624476 1.60010114 29.04512220 9.70099299 4.00059227 29.04518670 2.77144572 1.60028261 29.04633398 15.24441887 8.80214764 29.04534939 13.85848076 6.40152104 29.04641765 12.47279959 8.80159315 29.04528199 5.54350976 6.40147360 29.04642927 8.31573993 1.60006802 29.04515619 6.92964322 4.00065190 29.04638569 5.54371110 1.60009404 29.04640138 4.15750091 4.00073696 29.04581772 12.47256593 7.20031918 2.26816523 11.08735207 4.80097102 2.26794966 9.70110552 7.20083315 2.26965039 2.77316319 4.79938302 2.27197574 11.08632160 9.60128837 2.26800515 4.15692007 2.40177457 2.27136070 8.31576721 9.60152351 2.26761556 1.38854082 2.40163890 2.26998042 8.31538371 4.80116017 2.26760045 6.92975243 7.20102797 2.26781718 5.54178536 4.79971284 2.27057803 4.15750562 7.19874367 2.26885232 9.70171302 2.39948345 2.26782270 8.31565434 0.00031234 2.26783694 6.92732334 2.40104283 2.26864575 11.08688282 0.00043572 2.26740986 5.53374475 3.19810051 4.53633510 4.15980405 5.58853307 4.54237219 2.78473082 3.20183435 4.55078461 12.47330753 5.59670465 4.52443088 6.93542227 0.79643694 4.51768781 11.09140001 7.99617513 4.52180948 4.15891538 0.79103454 4.52194835 13.86387110 7.99713692 4.51675988 9.70258202 5.59296965 4.52523360 8.32171738 3.18908620 4.51141511 6.93386373 5.60006029 4.51812186 11.09180922 3.19299431 4.51756637 8.31555423 7.99595621 4.52321213 1.38573400 0.79732700 4.51692490 5.54187671 7.99998003 4.51448479 9.70362840 0.79457693 4.52799416 6.95711207 3.98614849 6.78140657 5.55636291 1.56538083 6.81355684 4.15947177 3.98146678 6.88255980 8.32287003 1.58486686 6.83367098 5.55890919 6.40835570 6.81171172 15.24833271 8.79121773 6.82665686 13.85122533 6.40470020 6.81988562 12.47859809 8.78770366 6.82385446 2.76621204 1.56652802 6.81625203 12.45473320 3.99071162 6.82012065 11.08901089 1.58728472 6.82640904 9.70830252 3.98800360 6.82864637 9.70505966 8.78236473 6.82506101 8.32317403 6.39081004 6.83756546 6.93282306 8.78811211 6.82312670 11.08680759 6.39074840 6.82758160 7.22457893 3.38507508 9.60570145 7.22302671 4.89764487 9.24149434 5.17888191 4.14113429 9.38769653 3.78670154 4.90876546 9.32157440 6.76426282 4.22907304 9.79797379 4.21330400 4.05270000 9.11858347 8.48675875 4.47549303 11.73866374 6.44558479 5.71635526 12.49427189 7.04438072 4.53081718 11.95999865 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4221228E+04 (-0.2538576E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.674716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003512 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866862 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -400319.48773504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24601932 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00081037 eigenvalues EBANDS = 2458.05130019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.22792473 eV energy without entropy = 4221.22711436 energy(sigma->0) = 4221.22765461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4325962E+04 (-0.3928858E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.674716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003512 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866862 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -400319.48773504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24601932 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00235721 eigenvalues EBANDS = -1867.90782380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.73436685 eV energy without entropy = -104.73200964 energy(sigma->0) = -104.73358111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3216517E+03 (-0.3012011E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.674716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003512 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866862 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -400319.48773504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24601932 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00912049 eigenvalues EBANDS = -2189.57101954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.38608488 eV energy without entropy = -426.39520537 energy(sigma->0) = -426.38912505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8538594E+01 (-0.8383395E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.674716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003512 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866862 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -400319.48773504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24601932 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01617476 eigenvalues EBANDS = -2198.11666797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.92467904 eV energy without entropy = -434.94085380 energy(sigma->0) = -434.93007063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.2880689E+00 (-0.2873803E+00) number of electron 674.0000014 magnetization 69.8844555 augmentation part 188.3720185 magnetization 53.5975019 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.674716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10101E+02 rms(broyden)= 0.10101E+02 rms(prec ) = 0.10174E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866862 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -400319.48773504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24601932 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01614148 eigenvalues EBANDS = -2198.40470363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.21274798 eV energy without entropy = -435.22888946 energy(sigma->0) = -435.21812847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.4617618E+02 (-0.1071553E+02) number of electron 674.0000015 magnetization 67.1130291 augmentation part 199.5608740 magnetization 51.2592520 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.895950 electrons x Angstroem Tr[quadrupol] -14389.407398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023484 eV added-field ion interaction 16.228873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73382E+01 rms(broyden)= 0.73376E+01 rms(prec ) = 0.78912E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8898 0.8898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.85756962 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399467.31712863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.46771612 PAW double counting = 52186.62299463 -50478.82513402 entropy T*S EENTRO = 0.00709915 eigenvalues EBANDS = -2935.76662420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03656976 eV energy without entropy = -389.04366891 energy(sigma->0) = -389.03893614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11458 total energy-change (2. order) :-0.4491593E+03 (-0.4827844E+02) number of electron 674.0000014 magnetization 65.5784349 augmentation part 180.7422608 magnetization 44.8701530 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -6.890093 electrons x Angstroem Tr[quadrupol] -14396.191070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.388844 eV added-field ion interaction -392.051100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15298E+02 rms(broyden)= 0.15298E+02 rms(prec ) = 0.20663E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5987 1.0517 0.1458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 960.21223628 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -400347.76132000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.08015171 PAW double counting = 56084.03070163 -54408.67115621 entropy T*S EENTRO = 0.00994260 eigenvalues EBANDS = -2055.01338825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -838.19589468 eV energy without entropy = -838.20583728 energy(sigma->0) = -838.19920888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10001 total energy-change (2. order) : 0.3399851E+03 (-0.1201163E+02) number of electron 674.0000015 magnetization 62.7134659 augmentation part 195.6004560 magnetization 50.4353075 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 2.236962 electrons x Angstroem Tr[quadrupol] -14406.126274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.146393 eV added-field ion interaction 107.261959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91884E+01 rms(broyden)= 0.91881E+01 rms(prec ) = 0.10334E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6288 1.3982 0.3333 0.1549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.76774599 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -400061.66335240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.71286884 PAW double counting = 58066.50013916 -56415.98689307 entropy T*S EENTRO = -0.00977541 eigenvalues EBANDS = -2476.44841780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.21074712 eV energy without entropy = -498.20097171 energy(sigma->0) = -498.20748865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10143 total energy-change (2. order) : 0.8373315E+02 (-0.6808592E+01) number of electron 674.0000015 magnetization 60.1119384 augmentation part 200.3573864 magnetization 49.1315499 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.315613 electrons x Angstroem Tr[quadrupol] -14382.777428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002914 eV added-field ion interaction -10.425240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56841E+01 rms(broyden)= 0.56838E+01 rms(prec ) = 0.75443E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 1.7057 0.6483 0.3746 0.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.22402613 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399425.75636166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55619008 PAW double counting = 60890.66449226 -59270.66408808 entropy T*S EENTRO = -0.01843876 eigenvalues EBANDS = -2885.40035406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47759652 eV energy without entropy = -414.45915776 energy(sigma->0) = -414.47145027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10338 total energy-change (2. order) : 0.2075008E+02 (-0.4279617E+01) number of electron 674.0000015 magnetization 58.4388474 augmentation part 199.8452188 magnetization 43.5514868 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.568762 electrons x Angstroem Tr[quadrupol] -14412.517803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.193042 eV added-field ion interaction -61.857960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44974E+01 rms(broyden)= 0.44971E+01 rms(prec ) = 0.64015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6862 1.8479 0.5526 0.5526 0.3539 0.1238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.60117885 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -400096.51790757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.73864196 PAW double counting = 61443.57273945 -59816.70181949 entropy T*S EENTRO = -0.02468620 eigenvalues EBANDS = -2151.31260107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.72751651 eV energy without entropy = -393.70283031 energy(sigma->0) = -393.71928778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) : 0.1203907E+02 (-0.2215466E+01) number of electron 674.0000016 magnetization 56.8507674 augmentation part 199.4870833 magnetization 40.1191444 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.230874 electrons x Angstroem Tr[quadrupol] -14424.047927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.044323 eV added-field ion interaction -48.002804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41183E+01 rms(broyden)= 0.41180E+01 rms(prec ) = 0.50636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6602 2.1050 0.6489 0.4266 0.4266 0.1249 0.2290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.60505274 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -400338.81354079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.43034256 PAW double counting = 61960.18598465 -60334.97448904 entropy T*S EENTRO = -0.01515846 eigenvalues EBANDS = -1911.02357909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.68844986 eV energy without entropy = -381.67329140 energy(sigma->0) = -381.68339704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10006 total energy-change (2. order) : 0.8247926E+01 (-0.7305180E+00) number of electron 674.0000016 magnetization 55.7961409 augmentation part 200.5224384 magnetization 39.4031083 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.335830 electrons x Angstroem Tr[quadrupol] -14415.247777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003299 eV added-field ion interaction -16.102972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26179E+01 rms(broyden)= 0.26170E+01 rms(prec ) = 0.32679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6378 2.0768 0.5380 0.5380 0.4640 0.4640 0.1245 0.2591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.54590833 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -400131.06340212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00870569 PAW double counting = 62690.55079658 -61073.99450262 entropy T*S EENTRO = 0.00332446 eigenvalues EBANDS = -2131.40829131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.44052343 eV energy without entropy = -373.44384788 energy(sigma->0) = -373.44163158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) :-0.7309265E+00 (-0.3625413E+00) number of electron 674.0000015 magnetization 55.0858005 augmentation part 200.8397667 magnetization 39.2777601 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.109585 electrons x Angstroem Tr[quadrupol] -14408.938720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction 4.273696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21627E+01 rms(broyden)= 0.21626E+01 rms(prec ) = 0.26745E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6056 2.0762 0.5729 0.5729 0.4686 0.4686 0.1246 0.3227 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.92552473 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399980.99123739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.34038469 PAW double counting = 62570.48483111 -60953.62219638 entropy T*S EENTRO = -0.00133566 eigenvalues EBANDS = -2301.22435857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.17144990 eV energy without entropy = -374.17011424 energy(sigma->0) = -374.17100468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10140 total energy-change (2. order) : 0.5191633E+00 (-0.1340827E+00) number of electron 674.0000015 magnetization 53.5698597 augmentation part 200.9039198 magnetization 37.5615738 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.269739 electrons x Angstroem Tr[quadrupol] -14405.007336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002129 eV added-field ion interaction 11.324335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13646E+01 rms(broyden)= 0.13645E+01 rms(prec ) = 0.15500E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6370 2.1084 0.8236 0.8236 0.5069 0.4452 0.4452 0.1246 0.2602 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.97438642 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399899.88358342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.69500675 PAW double counting = 62539.85536302 -60922.82061464 entropy T*S EENTRO = -0.01065707 eigenvalues EBANDS = -2387.37912527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.65228665 eV energy without entropy = -373.64162958 energy(sigma->0) = -373.64873429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10463 total energy-change (2. order) :-0.4863102E+01 (-0.1471069E+00) number of electron 674.0000015 magnetization 51.2715202 augmentation part 201.0849592 magnetization 35.4397946 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.514195 electrons x Angstroem Tr[quadrupol] -14398.644487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007735 eV added-field ion interaction 32.326367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12695E+01 rms(broyden)= 0.12694E+01 rms(prec ) = 0.14180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6481 2.0732 1.0213 1.0213 0.5306 0.5306 0.3605 0.3605 0.1245 0.2453 0.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.97081274 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399770.15477463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.86282136 PAW double counting = 62598.71642758 -60982.31041388 entropy T*S EENTRO = -0.00622739 eigenvalues EBANDS = -2538.51097170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.51538836 eV energy without entropy = -378.50916097 energy(sigma->0) = -378.51331256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) :-0.5883323E+01 (-0.1549076E+00) number of electron 674.0000015 magnetization 48.4854318 augmentation part 200.9796503 magnetization 33.2243512 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.785266 electrons x Angstroem Tr[quadrupol] -14395.897585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018040 eV added-field ion interaction 58.739839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13276E+01 rms(broyden)= 0.13276E+01 rms(prec ) = 0.16055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6657 1.5929 1.5929 1.0816 0.6684 0.6684 0.4129 0.4129 0.1245 0.2957 0.2769 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.37397939 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399712.13391660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.46236586 PAW double counting = 62583.28119400 -60965.35496389 entropy T*S EENTRO = -0.01946502 eigenvalues EBANDS = -2626.92484228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.39871096 eV energy without entropy = -384.37924594 energy(sigma->0) = -384.39222262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11170 total energy-change (2. order) :-0.5004789E+01 (-0.2134877E+00) number of electron 674.0000015 magnetization 46.8543059 augmentation part 200.5708175 magnetization 32.1963267 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.965181 electrons x Angstroem Tr[quadrupol] -14396.118797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027253 eV added-field ion interaction 75.077598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94530E+00 rms(broyden)= 0.94526E+00 rms(prec ) = 0.10217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6693 1.8527 1.8527 0.6696 0.6696 0.8164 0.6249 0.3667 0.3667 0.1245 0.2644 0.2312 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.70252464 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399724.20169392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.34597713 PAW double counting = 62491.91174361 -60870.96988961 entropy T*S EENTRO = -0.00048337 eigenvalues EBANDS = -2636.10861570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.40349964 eV energy without entropy = -389.40301627 energy(sigma->0) = -389.40333852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10222 total energy-change (2. order) :-0.1871090E+01 (-0.4970280E-01) number of electron 674.0000015 magnetization 46.4192835 augmentation part 200.7070116 magnetization 31.8726192 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.099110 electrons x Angstroem Tr[quadrupol] -14394.793454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035342 eV added-field ion interaction 59.260824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86811E+00 rms(broyden)= 0.86731E+00 rms(prec ) = 0.90999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6354 1.8950 1.8950 0.6574 0.6574 0.7219 0.7219 0.3605 0.3605 0.1245 0.2664 0.1954 0.2019 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.87766310 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399722.64561410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.99101422 PAW double counting = 62484.24224801 -60862.81182830 entropy T*S EENTRO = -0.00913562 eigenvalues EBANDS = -2622.83587457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.27458970 eV energy without entropy = -391.26545408 energy(sigma->0) = -391.27154449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) : 0.7566372E-01 (-0.1231629E-01) number of electron 674.0000015 magnetization 43.5765424 augmentation part 200.4563022 magnetization 29.3173550 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.051651 electrons x Angstroem Tr[quadrupol] -14395.582404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032355 eV added-field ion interaction 72.390614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61397E+00 rms(broyden)= 0.61338E+00 rms(prec ) = 0.63055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6565 1.9842 1.9842 0.6821 0.6821 0.7572 0.7572 0.4375 0.4375 0.4564 0.1245 0.2528 0.2528 0.1910 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.01043882 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399728.65144782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.90961335 PAW double counting = 62483.65451672 -60862.47619042 entropy T*S EENTRO = -0.01002071 eigenvalues EBANDS = -2629.55277349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.19892598 eV energy without entropy = -391.18890527 energy(sigma->0) = -391.19558574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11964 total energy-change (2. order) :-0.4095469E+01 (-0.7289105E-01) number of electron 674.0000015 magnetization 39.0691631 augmentation part 200.5555187 magnetization 25.7873941 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.149870 electrons x Angstroem Tr[quadrupol] -14393.918088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038681 eV added-field ion interaction 79.151524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66250E+00 rms(broyden)= 0.66249E+00 rms(prec ) = 0.72761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 2.2402 2.2402 0.9797 0.9797 0.6669 0.6669 0.7008 0.3797 0.3797 0.4080 0.1245 0.2549 0.2549 0.1918 0.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.76502284 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399693.03912639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.77368797 PAW double counting = 62495.97145373 -60875.43779361 entropy T*S EENTRO = -0.01369658 eigenvalues EBANDS = -2672.23088040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.29439485 eV energy without entropy = -395.28069828 energy(sigma->0) = -395.28982933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12991 total energy-change (2. order) :-0.4267120E+01 (-0.1631634E+00) number of electron 674.0000015 magnetization 34.6869768 augmentation part 200.4607359 magnetization 23.0547644 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.151114 electrons x Angstroem Tr[quadrupol] -14393.200135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038765 eV added-field ion interaction 68.933693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62716E+00 rms(broyden)= 0.62709E+00 rms(prec ) = 0.69387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7537 2.6485 2.4439 1.1697 1.1697 0.6457 0.6457 0.5838 0.5838 0.3864 0.3864 0.3694 0.1245 0.2463 0.2463 0.1923 0.2167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.54710866 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399692.07951006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.82032407 PAW double counting = 62398.38716764 -60777.41372885 entropy T*S EENTRO = -0.01286850 eigenvalues EBANDS = -2664.72694554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.56151500 eV energy without entropy = -399.54864650 energy(sigma->0) = -399.55722550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12889 total energy-change (2. order) :-0.3924671E+01 (-0.1405603E+00) number of electron 674.0000015 magnetization 30.3817759 augmentation part 200.2913526 magnetization 20.2316255 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.072184 electrons x Angstroem Tr[quadrupol] -14393.275092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033631 eV added-field ion interaction 54.610030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59084E+00 rms(broyden)= 0.59082E+00 rms(prec ) = 0.66206E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8094 3.8351 2.2704 1.2703 1.2703 0.6491 0.6491 0.6515 0.6515 0.3934 0.3934 0.4266 0.1245 0.2687 0.2477 0.2477 0.1923 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.22857954 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399706.67766906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.09203763 PAW double counting = 62297.56424243 -60675.78162679 entropy T*S EENTRO = -0.01496454 eigenvalues EBANDS = -2637.81372288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.48618610 eV energy without entropy = -403.47122156 energy(sigma->0) = -403.48119792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12841 total energy-change (2. order) :-0.3621946E+01 (-0.1219634E+00) number of electron 674.0000015 magnetization 26.4901882 augmentation part 200.1198553 magnetization 18.0548139 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.918076 electrons x Angstroem Tr[quadrupol] -14393.977968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024658 eV added-field ion interaction 44.021611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70050E+00 rms(broyden)= 0.70049E+00 rms(prec ) = 0.83046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8392 4.6381 2.2960 1.3387 1.3387 0.6605 0.6605 0.6688 0.6688 0.5119 0.3897 0.3897 0.1245 0.3157 0.2521 0.2521 0.2195 0.1923 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.64913271 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399725.75796982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.58014216 PAW double counting = 62211.12731253 -60588.74634392 entropy T*S EENTRO = -0.02414736 eigenvalues EBANDS = -2609.85319602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.10813215 eV energy without entropy = -407.08398479 energy(sigma->0) = -407.10008303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12451 total energy-change (2. order) :-0.2230588E+01 (-0.8571421E-01) number of electron 674.0000015 magnetization 24.4707773 augmentation part 200.0052239 magnetization 17.7476502 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.788802 electrons x Angstroem Tr[quadrupol] -14396.695387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018203 eV added-field ion interaction 66.064790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70411E+00 rms(broyden)= 0.70411E+00 rms(prec ) = 0.85910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8060 4.7090 2.3157 1.3514 1.3514 0.6639 0.6639 0.6666 0.6666 0.5183 0.3891 0.3891 0.1245 0.3128 0.2539 0.2539 0.2195 0.1922 0.1853 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.69876691 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399751.81956885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.98309688 PAW double counting = 62134.83226449 -60512.14575399 entropy T*S EENTRO = -0.02506239 eigenvalues EBANDS = -2606.77940075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.33872012 eV energy without entropy = -409.31365774 energy(sigma->0) = -409.33036599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.8857853E+00 (-0.2237915E-01) number of electron 674.0000015 magnetization 25.1098563 augmentation part 199.9555891 magnetization 19.3413470 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.711184 electrons x Angstroem Tr[quadrupol] -14398.456102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014797 eV added-field ion interaction 72.295482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65260E+00 rms(broyden)= 0.65260E+00 rms(prec ) = 0.78169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8101 4.7029 2.2824 1.3270 1.3270 0.6904 0.6660 0.6660 0.6874 0.6874 0.5691 0.3864 0.3864 0.1245 0.3350 0.2784 0.2465 0.2465 0.2191 0.1923 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.93286512 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399772.13236991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.26925259 PAW double counting = 62089.75590026 -60466.91742255 entropy T*S EENTRO = -0.02091525 eigenvalues EBANDS = -2593.02875326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.22450543 eV energy without entropy = -410.20359018 energy(sigma->0) = -410.21753368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10245 total energy-change (2. order) : 0.2027908E+00 (-0.2168360E-02) number of electron 674.0000015 magnetization 25.9813225 augmentation part 199.9652130 magnetization 19.8948256 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.765772 electrons x Angstroem Tr[quadrupol] -14398.439621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017155 eV added-field ion interaction 84.698970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64701E+00 rms(broyden)= 0.64701E+00 rms(prec ) = 0.77192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8175 4.6830 2.2936 1.3561 1.3208 1.3208 0.6710 0.6710 0.7000 0.7000 0.5929 0.3856 0.3856 0.1245 0.3092 0.3092 0.2668 0.2422 0.2422 0.2184 0.1922 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.33399512 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399766.16740892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.41414240 PAW double counting = 62101.91765045 -60479.11003247 entropy T*S EENTRO = -0.02246647 eigenvalues EBANDS = -2611.30453232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.02171465 eV energy without entropy = -409.99924817 energy(sigma->0) = -410.01422582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) : 0.2829511E+00 (-0.2196359E-02) number of electron 674.0000015 magnetization 27.2437677 augmentation part 199.9789115 magnetization 20.6974979 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.814601 electrons x Angstroem Tr[quadrupol] -14398.336524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019413 eV added-field ion interaction 94.960583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64426E+00 rms(broyden)= 0.64426E+00 rms(prec ) = 0.77097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8541 4.7149 2.4217 2.3093 1.3243 1.3243 0.6808 0.6808 0.7124 0.7124 0.5841 0.3894 0.3894 0.3962 0.3962 0.1245 0.3044 0.2524 0.2524 0.2296 0.2180 0.1923 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1448.59335027 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399759.02762070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66524742 PAW double counting = 62108.49270279 -60485.66416001 entropy T*S EENTRO = -0.02393032 eigenvalues EBANDS = -2628.69129058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73876357 eV energy without entropy = -409.71483325 energy(sigma->0) = -409.73078680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) : 0.2744147E+00 (-0.3029481E-02) number of electron 674.0000015 magnetization 31.4096371 augmentation part 199.9925295 magnetization 24.1840646 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.863701 electrons x Angstroem Tr[quadrupol] -14397.987900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021824 eV added-field ion interaction 103.261336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65255E+00 rms(broyden)= 0.65255E+00 rms(prec ) = 0.78718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9888 5.3255 4.9489 2.3224 1.3522 1.3522 0.8318 0.8318 0.6672 0.6672 0.6171 0.6171 0.4493 0.3898 0.3898 0.1245 0.3194 0.2650 0.2484 0.2484 0.2185 0.1922 0.1834 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1456.89169229 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399750.59321639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.96421690 PAW double counting = 62113.63788476 -60490.77377454 entropy T*S EENTRO = -0.02375294 eigenvalues EBANDS = -2645.48433648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46434884 eV energy without entropy = -409.44059589 energy(sigma->0) = -409.45643119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14177 total energy-change (2. order) : 0.3941591E+00 (-0.1713473E-01) number of electron 674.0000015 magnetization 32.0649170 augmentation part 200.0022936 magnetization 22.8949318 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.887018 electrons x Angstroem Tr[quadrupol] -14394.585700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023018 eV added-field ion interaction 71.644169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77485E+00 rms(broyden)= 0.77485E+00 rms(prec ) = 0.97015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9797 5.9718 4.9113 2.3299 1.3548 1.3548 0.8385 0.8385 0.6644 0.6644 0.6134 0.6134 0.4683 0.3896 0.3896 0.3199 0.1245 0.2700 0.2478 0.2478 0.2186 0.1923 0.1865 0.1804 0.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.27333096 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399730.99361135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.76524054 PAW double counting = 62139.70847658 -60516.88059490 entropy T*S EENTRO = -0.01709244 eigenvalues EBANDS = -2633.84287672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.07018975 eV energy without entropy = -409.05309732 energy(sigma->0) = -409.06449228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10369 total energy-change (2. order) : 0.3645836E+00 (-0.5766526E-03) number of electron 674.0000015 magnetization 22.4936398 augmentation part 200.0023139 magnetization 13.0743334 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.869543 electrons x Angstroem Tr[quadrupol] -14393.609614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022120 eV added-field ion interaction 54.666389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79163E+00 rms(broyden)= 0.79163E+00 rms(prec ) = 0.99441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9803 6.5821 2.4256 2.4256 2.2556 1.4192 1.4192 0.8831 0.8831 0.6632 0.6632 0.6635 0.6635 0.4842 0.3882 0.3882 0.1245 0.3465 0.3126 0.2482 0.2482 0.2513 0.2184 0.1922 0.1818 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.29644897 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399729.27619775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.18682036 PAW double counting = 62145.76545536 -60522.92906340 entropy T*S EENTRO = -0.01526736 eigenvalues EBANDS = -2618.65073996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.70560619 eV energy without entropy = -408.69033884 energy(sigma->0) = -408.70051707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16960 total energy-change (2. order) :-0.2993335E+01 (-0.9996768E-01) number of electron 674.0000015 magnetization 15.6361304 augmentation part 199.9635504 magnetization 10.4994170 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.576045 electrons x Angstroem Tr[quadrupol] -14396.908065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009708 eV added-field ion interaction 51.683100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11869E+01 rms(broyden)= 0.11869E+01 rms(prec ) = 0.15269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0496 7.7065 3.0724 3.0724 2.3272 1.4375 1.4375 0.8984 0.8984 0.6615 0.6615 0.6362 0.6362 0.5381 0.3875 0.3875 0.1245 0.3326 0.3202 0.2486 0.2486 0.2564 0.2297 0.2182 0.1922 0.1816 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.32557246 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399762.71244139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87126887 PAW double counting = 62055.25755212 -60432.50495738 entropy T*S EENTRO = -0.00463050 eigenvalues EBANDS = -2582.84824328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.69894152 eV energy without entropy = -411.69431102 energy(sigma->0) = -411.69739802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16158 total energy-change (2. order) :-0.1588012E+00 (-0.3604767E-01) number of electron 674.0000015 magnetization 10.4898125 augmentation part 199.8867980 magnetization 6.9779083 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.231530 electrons x Angstroem Tr[quadrupol] -14398.615347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001568 eV added-field ion interaction 11.101838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11565E+01 rms(broyden)= 0.11565E+01 rms(prec ) = 0.15596E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 9.9227 3.1594 3.1594 2.3329 1.4469 1.4469 0.8677 0.8677 0.6604 0.6604 0.6300 0.6300 0.5324 0.3863 0.3863 0.1245 0.3167 0.3167 0.3230 0.2849 0.2481 0.2481 0.2496 0.2184 0.1922 0.1817 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.75245011 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399800.54669287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09556108 PAW double counting = 61968.98448829 -60345.64663545 entropy T*S EENTRO = -0.00938652 eigenvalues EBANDS = -2505.40446491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.85774271 eV energy without entropy = -411.84835619 energy(sigma->0) = -411.85461387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15515 total energy-change (2. order) :-0.5100314E+00 (-0.2056788E-01) number of electron 674.0000015 magnetization 6.8164275 augmentation part 199.8272956 magnetization 5.1097864 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.134156 electrons x Angstroem Tr[quadrupol] -14401.616502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000527 eV added-field ion interaction 10.435445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84994E+00 rms(broyden)= 0.84994E+00 rms(prec ) = 0.11357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 11.6043 3.1326 3.1326 2.2568 1.4523 1.4523 0.8149 0.8149 0.6600 0.6600 0.6635 0.6635 0.4605 0.4605 0.4486 0.3887 0.3887 0.3426 0.1245 0.3040 0.2484 0.2484 0.2526 0.2183 0.1922 0.1824 0.1752 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.08709875 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399837.16780014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.26113203 PAW double counting = 61921.46912423 -60297.82288492 entropy T*S EENTRO = 0.01100493 eigenvalues EBANDS = -2468.12238654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.36777408 eV energy without entropy = -412.37877901 energy(sigma->0) = -412.37144239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15211 total energy-change (2. order) :-0.1250154E+01 (-0.1493760E-01) number of electron 674.0000015 magnetization 6.4698474 augmentation part 199.8739378 magnetization 5.4303117 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.009568 electrons x Angstroem Tr[quadrupol] -14403.183271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.458806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71594E+00 rms(broyden)= 0.71594E+00 rms(prec ) = 0.95537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 13.3147 3.0266 3.0266 2.1118 1.5475 1.5475 0.7769 0.7769 0.8055 0.8055 0.6653 0.6653 0.6487 0.6487 0.5318 0.3874 0.3874 0.1245 0.3540 0.3243 0.2944 0.2484 0.2484 0.2530 0.2184 0.1922 0.1819 0.1770 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11098363 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399851.62785754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83211656 PAW double counting = 61930.97842105 -60307.76118259 entropy T*S EENTRO = 0.00983815 eigenvalues EBANDS = -2443.07718541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61792858 eV energy without entropy = -413.62776673 energy(sigma->0) = -413.62120796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15551 total energy-change (2. order) :-0.3078739E+00 (-0.1525603E-01) number of electron 674.0000015 magnetization 6.1381425 augmentation part 199.9248847 magnetization 5.1453872 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.033335 electrons x Angstroem Tr[quadrupol] -14404.296603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.101100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43873E+00 rms(broyden)= 0.43872E+00 rms(prec ) = 0.52507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 14.9502 3.1327 3.1327 1.9564 1.6831 1.6831 0.8923 0.8923 0.9238 0.9238 0.6608 0.6608 0.6111 0.6111 0.5568 0.3877 0.3877 0.3743 0.3743 0.1245 0.3168 0.2484 0.2484 0.2647 0.2521 0.2183 0.1922 0.1818 0.1770 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.75324821 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399859.22940362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18179746 PAW double counting = 61995.06404163 -60372.66000203 entropy T*S EENTRO = 0.00748064 eigenvalues EBANDS = -2434.95990237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92580252 eV energy without entropy = -413.93328316 energy(sigma->0) = -413.92829606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15041 total energy-change (2. order) :-0.1202905E+01 (-0.9775172E-02) number of electron 674.0000015 magnetization 4.5357672 augmentation part 199.9531666 magnetization 3.6097564 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.056662 electrons x Angstroem Tr[quadrupol] -14406.058781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction 3.731298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30816E+00 rms(broyden)= 0.30814E+00 rms(prec ) = 0.32987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 16.1981 3.1117 3.1117 1.8348 1.7770 1.7770 1.0016 1.0016 0.8831 0.8831 0.6595 0.6595 0.6081 0.6081 0.4898 0.4898 0.3880 0.3880 0.3738 0.1245 0.3196 0.2846 0.2486 0.2486 0.2543 0.2368 0.2185 0.1922 0.1817 0.1771 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38338458 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399868.64981722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85456911 PAW double counting = 62038.98691979 -60417.13051820 entropy T*S EENTRO = 0.00700516 eigenvalues EBANDS = -2427.49718811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12870731 eV energy without entropy = -415.13571247 energy(sigma->0) = -415.13104237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12485 total energy-change (2. order) :-0.7561787E+00 (-0.2776132E-02) number of electron 674.0000015 magnetization 2.9542340 augmentation part 199.9753314 magnetization 2.3340821 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.018673 electrons x Angstroem Tr[quadrupol] -14406.910315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.452467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26361E+00 rms(broyden)= 0.26361E+00 rms(prec ) = 0.29472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2699 17.3957 3.0556 3.0556 1.8724 1.8724 1.7232 1.0469 1.0469 0.8998 0.8998 0.6594 0.6594 0.6241 0.6241 0.5368 0.5368 0.3874 0.3874 0.3842 0.1245 0.3538 0.3316 0.2835 0.2484 0.2484 0.2524 0.2184 0.1922 0.1968 0.1818 0.1770 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10463743 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399871.82865553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02257984 PAW double counting = 62042.72513917 -60421.10010167 entropy T*S EENTRO = 0.00540421 eigenvalues EBANDS = -2421.73082705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88488604 eV energy without entropy = -415.89029025 energy(sigma->0) = -415.88668745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11550 total energy-change (2. order) :-0.1206592E+00 (-0.1813105E-02) number of electron 674.0000015 magnetization 1.4798845 augmentation part 200.0010629 magnetization 1.1922643 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.036838 electrons x Angstroem Tr[quadrupol] -14407.302468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -3.085276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22488E+00 rms(broyden)= 0.22488E+00 rms(prec ) = 0.23968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3075 18.6921 3.1112 3.1112 2.0215 2.0215 1.5790 1.1877 1.1877 0.8861 0.8861 0.6623 0.6623 0.7088 0.7088 0.6301 0.5380 0.5380 0.3874 0.3874 0.3507 0.3507 0.1245 0.3069 0.2484 0.2484 0.2590 0.2488 0.2184 0.1922 0.1818 0.1772 0.1731 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56686502 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399869.87448680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.80513656 PAW double counting = 62039.23827826 -60417.79429879 entropy T*S EENTRO = 0.00521006 eigenvalues EBANDS = -2418.86918713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00554526 eV energy without entropy = -416.01075532 energy(sigma->0) = -416.00728195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12816 total energy-change (2. order) :-0.3425710E+00 (-0.4301605E-02) number of electron 674.0000015 magnetization 1.8165089 augmentation part 200.0612666 magnetization 1.8217003 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.090371 electrons x Angstroem Tr[quadrupol] -14407.424784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction -7.568882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19723E+00 rms(broyden)= 0.19722E+00 rms(prec ) = 0.20740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 19.2168 3.2391 3.2391 2.1652 2.1652 1.4737 1.3334 1.3334 0.8652 0.8652 0.6622 0.6622 0.7477 0.7477 0.7066 0.5690 0.5690 0.3876 0.3876 0.3978 0.3625 0.1245 0.3201 0.2929 0.2485 0.2485 0.2537 0.2465 0.2184 0.1922 0.1818 0.1771 0.1611 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.08305922 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399855.08358523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28666313 PAW double counting = 62049.61772259 -60428.56023546 entropy T*S EENTRO = 0.00404128 eigenvalues EBANDS = -2428.61271934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34811625 eV energy without entropy = -416.35215752 energy(sigma->0) = -416.34946334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12327 total energy-change (2. order) :-0.2361778E+00 (-0.2939258E-02) number of electron 674.0000015 magnetization 1.5461569 augmentation part 200.0908721 magnetization 1.4675848 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.044419 electrons x Angstroem Tr[quadrupol] -14407.174704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction -3.720262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20060E+00 rms(broyden)= 0.20059E+00 rms(prec ) = 0.23903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 20.0683 3.1262 3.1262 2.3576 2.3576 1.4309 1.4309 1.3250 0.8772 0.8772 0.8405 0.8405 0.6611 0.6611 0.6491 0.6491 0.5133 0.5133 0.3876 0.3876 0.3518 0.3518 0.1245 0.3122 0.2845 0.2484 0.2484 0.2546 0.2386 0.2184 0.1922 0.1818 0.1771 0.1609 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93186062 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399836.41753960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93479397 PAW double counting = 62071.07549493 -60450.24981066 entropy T*S EENTRO = 0.00343845 eigenvalues EBANDS = -2450.77946931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58429402 eV energy without entropy = -416.58773248 energy(sigma->0) = -416.58544017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10970 total energy-change (2. order) : 0.5642865E-01 (-0.8411506E-03) number of electron 674.0000015 magnetization 1.1169644 augmentation part 200.1073232 magnetization 1.0694875 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.013008 electrons x Angstroem Tr[quadrupol] -14406.790038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -1.050660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19091E+00 rms(broyden)= 0.19091E+00 rms(prec ) = 0.23606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 20.7492 3.0395 3.0395 2.4231 2.4231 1.4929 1.4929 1.3071 0.8742 0.8742 0.9245 0.9245 0.6607 0.6607 0.6411 0.6411 0.4840 0.3872 0.3872 0.4319 0.4319 0.4088 0.1245 0.3432 0.3074 0.2745 0.2485 0.2485 0.2516 0.2184 0.2361 0.1922 0.1818 0.1771 0.1610 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60151523 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399819.29182734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88878997 PAW double counting = 62076.29175472 -60455.55249320 entropy T*S EENTRO = 0.00358576 eigenvalues EBANDS = -2470.38612809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52786537 eV energy without entropy = -416.53145113 energy(sigma->0) = -416.52906062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10643 total energy-change (2. order) : 0.2361710E-01 (-0.5303163E-03) number of electron 674.0000015 magnetization 0.8916694 augmentation part 200.1251732 magnetization 0.9143326 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.001687 electrons x Angstroem Tr[quadrupol] -14406.396829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.131254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16113E+00 rms(broyden)= 0.16113E+00 rms(prec ) = 0.19541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 21.3346 2.9836 2.9836 2.4123 2.4123 1.6215 1.6215 1.3624 1.0483 1.0483 0.8647 0.8647 0.6614 0.6614 0.6604 0.6604 0.5379 0.5218 0.5218 0.3875 0.3875 0.3614 0.3614 0.1245 0.3105 0.2821 0.2485 0.2485 0.2528 0.2411 0.2184 0.1922 0.1771 0.1819 0.1811 0.1610 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78343425 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399805.47016496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81844346 PAW double counting = 62072.59326787 -60451.89836792 entropy T*S EENTRO = 0.00257227 eigenvalues EBANDS = -2485.25037081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50424827 eV energy without entropy = -416.50682055 energy(sigma->0) = -416.50510570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11309 total energy-change (2. order) :-0.1378214E+00 (-0.7765151E-03) number of electron 674.0000015 magnetization 1.1671001 augmentation part 200.1477173 magnetization 1.2058537 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.034188 electrons x Angstroem Tr[quadrupol] -14405.660757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 2.455311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11599E+00 rms(broyden)= 0.11599E+00 rms(prec ) = 0.13420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 21.4602 2.9733 2.9733 2.1976 2.0461 1.9669 1.9669 1.4601 1.1255 1.1255 0.8676 0.8676 0.6617 0.6617 0.6762 0.6762 0.5538 0.5384 0.5384 0.3875 0.3875 0.3717 0.3717 0.1245 0.3119 0.3119 0.2781 0.2484 0.2484 0.2544 0.2184 0.2375 0.1922 0.1818 0.1771 0.1610 0.1673 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10745676 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399783.95884058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54999284 PAW double counting = 62068.27178493 -60447.63763377 entropy T*S EENTRO = 0.00304485 eigenvalues EBANDS = -2508.89481224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64206964 eV energy without entropy = -416.64511448 energy(sigma->0) = -416.64308459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11613 total energy-change (2. order) :-0.2172522E+00 (-0.8464804E-03) number of electron 674.0000015 magnetization 1.4766829 augmentation part 200.1667638 magnetization 1.4246850 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.096123 electrons x Angstroem Tr[quadrupol] -14404.615163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction 6.616626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83032E-01 rms(broyden)= 0.83030E-01 rms(prec ) = 0.94879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 21.4498 2.9391 2.9391 2.4689 2.2693 2.2693 1.8819 1.3448 1.1797 1.1797 0.8714 0.8714 0.6618 0.6618 0.6989 0.6989 0.5976 0.5976 0.5014 0.5014 0.3875 0.3875 0.3618 0.3618 0.1245 0.3193 0.2888 0.2485 0.2485 0.2718 0.2522 0.2184 0.2375 0.1922 0.1818 0.1771 0.1610 0.1684 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.26853616 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399757.81552966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20462230 PAW double counting = 62068.55350291 -60447.98268401 entropy T*S EENTRO = 0.00253234 eigenvalues EBANDS = -2539.00723949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85932188 eV energy without entropy = -416.86185422 energy(sigma->0) = -416.86016600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10930 total energy-change (2. order) :-0.1064577E+00 (-0.4324618E-03) number of electron 674.0000015 magnetization 1.4417450 augmentation part 200.1743153 magnetization 1.2947156 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.147175 electrons x Angstroem Tr[quadrupol] -14403.678894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000634 eV added-field ion interaction 9.691697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62490E-01 rms(broyden)= 0.62489E-01 rms(prec ) = 0.66213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3143 21.5985 2.9120 2.9120 2.5162 2.5162 2.4032 2.0598 1.2863 1.2193 1.2193 0.8714 0.8714 0.6616 0.6616 0.7225 0.7225 0.6494 0.6494 0.4951 0.4951 0.3875 0.3875 0.4227 0.3555 0.3555 0.1245 0.3086 0.2823 0.2485 0.2485 0.2542 0.2542 0.2184 0.2349 0.1922 0.1818 0.1771 0.1610 0.1686 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.34324336 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399738.02176643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01386353 PAW double counting = 62072.57341586 -60452.05848418 entropy T*S EENTRO = 0.00247890 eigenvalues EBANDS = -2561.73546818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96577956 eV energy without entropy = -416.96825846 energy(sigma->0) = -416.96660586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.7318521E-01 (-0.3791968E-03) number of electron 674.0000015 magnetization 0.7828576 augmentation part 200.1853885 magnetization 0.6104987 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.195884 electrons x Angstroem Tr[quadrupol] -14402.636472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001123 eV added-field ion interaction 11.730369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54404E-01 rms(broyden)= 0.54402E-01 rms(prec ) = 0.59211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 22.0516 2.9292 2.9292 2.7588 2.7588 2.3673 2.3673 1.3737 1.3049 1.3049 0.8647 0.8647 0.8663 0.8663 0.6616 0.6616 0.6717 0.6717 0.5692 0.5335 0.5335 0.3875 0.3875 0.3671 0.3671 0.1245 0.3141 0.3141 0.2809 0.2484 0.2484 0.2532 0.2184 0.2434 0.2343 0.1922 0.1818 0.1771 0.1610 0.1684 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.38142693 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399717.29314381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84970635 PAW double counting = 62075.33353879 -60454.88707962 entropy T*S EENTRO = 0.00222852 eigenvalues EBANDS = -2584.34257949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03896476 eV energy without entropy = -417.04119328 energy(sigma->0) = -417.03970760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11023 total energy-change (2. order) :-0.3312969E-01 (-0.3544759E-03) number of electron 674.0000015 magnetization 0.4612129 augmentation part 200.1959230 magnetization 0.4060492 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.226057 electrons x Angstroem Tr[quadrupol] -14401.882785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001495 eV added-field ion interaction 12.188319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47955E-01 rms(broyden)= 0.47954E-01 rms(prec ) = 0.54586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 22.1249 2.9427 2.9427 3.3445 2.5924 2.5114 2.5114 1.3453 1.3453 1.3096 0.8656 0.8656 0.9410 0.9410 0.6616 0.6616 0.6767 0.6767 0.5566 0.5179 0.5179 0.3875 0.3875 0.4307 0.3622 0.3622 0.1245 0.3251 0.2945 0.2806 0.2485 0.2485 0.2529 0.2184 0.2416 0.2320 0.1922 0.1818 0.1771 0.1610 0.1684 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.83900471 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399701.78383318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74036228 PAW double counting = 62072.92751099 -60452.51245553 entropy T*S EENTRO = 0.00210878 eigenvalues EBANDS = -2600.20173006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07209445 eV energy without entropy = -417.07420323 energy(sigma->0) = -417.07279738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11105 total energy-change (2. order) :-0.3439682E-01 (-0.3259873E-03) number of electron 674.0000015 magnetization 0.6924459 augmentation part 200.2016217 magnetization 0.6898115 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.258496 electrons x Angstroem Tr[quadrupol] -14401.192662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001955 eV added-field ion interaction 12.394823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34441E-01 rms(broyden)= 0.34439E-01 rms(prec ) = 0.36726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 22.0123 4.7664 2.9305 2.9305 2.3658 2.3658 2.2806 1.3712 1.3712 1.1985 1.1985 0.8663 0.8663 0.6616 0.6616 0.6917 0.6917 0.6995 0.6995 0.7071 0.5362 0.5362 0.3875 0.3875 0.3689 0.3689 0.1245 0.3520 0.3105 0.2943 0.2748 0.2484 0.2484 0.2528 0.2184 0.2406 0.2318 0.1922 0.1818 0.1771 0.1610 0.1684 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.04504856 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399688.04873128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64296047 PAW double counting = 62077.22240718 -60456.84705032 entropy T*S EENTRO = 0.00206734 eigenvalues EBANDS = -2614.04013081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10649127 eV energy without entropy = -417.10855861 energy(sigma->0) = -417.10718039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12142 total energy-change (2. order) :-0.8282449E-01 (-0.7219792E-03) number of electron 674.0000015 magnetization 0.6336283 augmentation part 200.2013543 magnetization 0.5637673 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.296630 electrons x Angstroem Tr[quadrupol] -14400.169465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002574 eV added-field ion interaction 8.913154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35269E-01 rms(broyden)= 0.35268E-01 rms(prec ) = 0.38583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 22.1696 6.2055 2.9311 2.9311 2.4675 2.4675 1.8410 1.5931 1.5931 1.3525 1.3525 0.8662 0.8662 0.8707 0.8707 0.6616 0.6616 0.6861 0.6861 0.5285 0.5285 0.5294 0.5294 0.3875 0.3875 0.3641 0.3641 0.1245 0.3233 0.3079 0.2819 0.2484 0.2484 0.2615 0.2513 0.2184 0.2403 0.2308 0.1922 0.1818 0.1771 0.1610 0.1684 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.56276004 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399672.60188345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50439189 PAW double counting = 62086.34438691 -60466.01188481 entropy T*S EENTRO = 0.00185501 eigenvalues EBANDS = -2625.90587892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18931576 eV energy without entropy = -417.19117077 energy(sigma->0) = -417.18993410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12396 total energy-change (2. order) :-0.7354980E-01 (-0.9046062E-03) number of electron 674.0000015 magnetization 0.0744512 augmentation part 200.1970512 magnetization -0.0036869 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.303351 electrons x Angstroem Tr[quadrupol] -14399.404832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002692 eV added-field ion interaction 7.304945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44873E-01 rms(broyden)= 0.44872E-01 rms(prec ) = 0.50957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 22.4465 4.7395 2.7590 2.7590 2.1777 2.0925 2.0925 1.4134 1.4134 0.9014 0.9014 0.7640 0.7240 0.7240 0.6482 0.6482 0.5921 0.5508 0.5508 0.5164 0.3918 0.3918 0.1120 0.3525 0.3136 0.3136 0.2924 0.1601 0.1662 0.1683 0.1770 0.1819 0.1940 0.2673 0.2543 0.2491 0.2491 0.2263 0.2318 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.95443310 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399660.22369675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38639143 PAW double counting = 62089.40558887 -60469.06603875 entropy T*S EENTRO = 0.00172267 eigenvalues EBANDS = -2636.63820370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26286556 eV energy without entropy = -417.26458823 energy(sigma->0) = -417.26343978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11959 total energy-change (2. order) : 0.1875842E-02 (-0.4622467E-03) number of electron 674.0000015 magnetization 0.1531418 augmentation part 200.1808352 magnetization 0.2047171 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.237967 electrons x Angstroem Tr[quadrupol] -14400.107654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001657 eV added-field ion interaction 4.310444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20308E-01 rms(broyden)= 0.20305E-01 rms(prec ) = 0.22719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 22.2196 5.3862 2.7379 2.7379 2.6724 2.0992 2.0992 1.3886 1.3886 0.8991 0.8991 0.6958 0.6958 0.7340 0.7340 0.6962 0.6962 0.5576 0.5576 0.5031 0.5031 0.4010 0.1122 0.3735 0.3222 0.3222 0.3089 0.2901 0.1602 0.1662 0.1683 0.1770 0.1820 0.1939 0.2633 0.2272 0.2541 0.2334 0.2459 0.2459 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.96096779 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399679.44068482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47417438 PAW double counting = 62076.08891195 -60455.59442445 entropy T*S EENTRO = 0.00217562 eigenvalues EBANDS = -2614.66904775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26098972 eV energy without entropy = -417.26316534 energy(sigma->0) = -417.26171492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.3800463E-01 (-0.1333758E-03) number of electron 674.0000015 magnetization 0.2371887 augmentation part 200.1722888 magnetization 0.2594919 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.231576 electrons x Angstroem Tr[quadrupol] -14399.907289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001569 eV added-field ion interaction 3.503734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21610E-01 rms(broyden)= 0.21609E-01 rms(prec ) = 0.27913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 22.1313 6.3051 2.7498 2.7498 2.8523 2.1965 2.1965 1.3785 1.3785 0.9019 0.9019 0.8709 0.8709 0.7624 0.7624 0.6409 0.6409 0.6212 0.6212 0.5334 0.5334 0.4186 0.1101 0.3905 0.3436 0.3436 0.3084 0.3084 0.1606 0.1662 0.1684 0.1770 0.1819 0.1935 0.2846 0.2689 0.2292 0.2340 0.2340 0.2417 0.2527 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.15434572 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399678.78495154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44393266 PAW double counting = 62077.66333788 -60457.14802519 entropy T*S EENTRO = 0.00212949 eigenvalues EBANDS = -2614.54670094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29899435 eV energy without entropy = -417.30112384 energy(sigma->0) = -417.29970418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11818 total energy-change (2. order) :-0.3916369E-01 (-0.2591252E-03) number of electron 674.0000015 magnetization 0.1345574 augmentation part 200.1622372 magnetization 0.1189280 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.215965 electrons x Angstroem Tr[quadrupol] -14399.758092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001364 eV added-field ion interaction 3.267544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22900E-01 rms(broyden)= 0.22900E-01 rms(prec ) = 0.31323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3994 22.3010 7.5205 2.7237 2.7237 2.9572 2.1271 2.1271 1.4917 1.4917 1.1268 0.9040 0.9040 0.9062 0.7434 0.7434 0.7072 0.6453 0.6453 0.5537 0.5537 0.5380 0.5380 0.1100 0.3988 0.3791 0.3454 0.3146 0.3146 0.1606 0.1662 0.1684 0.1770 0.1820 0.1933 0.3020 0.2822 0.2745 0.2326 0.2326 0.2299 0.2401 0.2514 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.91835996 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399679.29413507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41572103 PAW double counting = 62079.81656876 -60459.28549037 entropy T*S EENTRO = 0.00206359 eigenvalues EBANDS = -2613.82818351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33815804 eV energy without entropy = -417.34022163 energy(sigma->0) = -417.33884590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11226 total energy-change (2. order) :-0.6090908E-01 (-0.1197298E-03) number of electron 674.0000015 magnetization 0.0476643 augmentation part 200.1633540 magnetization 0.0377395 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.200880 electrons x Angstroem Tr[quadrupol] -14400.148394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001181 eV added-field ion interaction 12.628925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16873E-01 rms(broyden)= 0.16872E-01 rms(prec ) = 0.23911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 22.4412 8.6811 2.7164 2.7164 3.0137 2.1348 2.1348 1.6269 1.6269 0.9011 0.9011 1.0543 0.8852 0.8852 0.7462 0.7462 0.6412 0.6412 0.6066 0.6066 0.5481 0.5481 0.4868 0.1073 0.3989 0.3704 0.3394 0.3160 0.3160 0.1602 0.1662 0.1684 0.1770 0.1820 0.1931 0.2981 0.2729 0.2729 0.2335 0.2335 0.2300 0.2515 0.2403 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.27992479 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399678.77156943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34976279 PAW double counting = 62079.12975848 -60458.60913028 entropy T*S EENTRO = 0.00206059 eigenvalues EBANDS = -2623.69681163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39906712 eV energy without entropy = -417.40112771 energy(sigma->0) = -417.39975398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10657 total energy-change (2. order) :-0.4124477E-01 (-0.3599860E-04) number of electron 674.0000015 magnetization 0.0305503 augmentation part 200.1671322 magnetization 0.0323283 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.188724 electrons x Angstroem Tr[quadrupol] -14400.331639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001042 eV added-field ion interaction 15.806240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15109E-01 rms(broyden)= 0.15109E-01 rms(prec ) = 0.21803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2674 14.9701 7.4589 2.9590 2.9590 2.3636 2.0123 2.0123 1.5055 1.5055 0.8289 0.8289 0.9724 0.9724 0.7984 0.5915 0.5939 0.5939 0.5441 0.5441 0.5050 0.5050 0.3979 0.3664 0.1341 0.3333 0.3156 0.3056 0.1649 0.1662 0.1698 0.1769 0.1815 0.2159 0.2159 0.2878 0.2716 0.2286 0.2525 0.2489 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.45737845 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399678.68327432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30383220 PAW double counting = 62077.91591897 -60457.40844074 entropy T*S EENTRO = 0.00216639 eigenvalues EBANDS = -2626.94483041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44031189 eV energy without entropy = -417.44247828 energy(sigma->0) = -417.44103402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10783 total energy-change (2. order) :-0.2568787E-01 (-0.2736566E-04) number of electron 674.0000015 magnetization 0.0885504 augmentation part 200.1694945 magnetization 0.0886021 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.177472 electrons x Angstroem Tr[quadrupol] -14400.507578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000921 eV added-field ion interaction 16.981941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10124E-01 rms(broyden)= 0.10124E-01 rms(prec ) = 0.13789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 14.7034 9.0206 2.9550 2.9550 2.2311 2.0353 2.0353 1.7263 1.4215 1.0194 1.0194 0.8220 0.8220 0.8038 0.8038 0.6029 0.6029 0.5324 0.5324 0.4864 0.4864 0.4952 0.3870 0.3513 0.1315 0.3343 0.3123 0.3053 0.1646 0.1663 0.1701 0.1764 0.1819 0.2141 0.2141 0.2874 0.2699 0.2279 0.2499 0.2485 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.63319969 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399680.48642886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28118557 PAW double counting = 62077.27499640 -60456.77755775 entropy T*S EENTRO = 0.00212992 eigenvalues EBANDS = -2626.31046230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46599976 eV energy without entropy = -417.46812968 energy(sigma->0) = -417.46670973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10470 total energy-change (2. order) :-0.1375202E-01 (-0.1673602E-04) number of electron 674.0000015 magnetization 0.0867816 augmentation part 200.1690679 magnetization 0.0711721 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.172488 electrons x Angstroem Tr[quadrupol] -14400.569017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000870 eV added-field ion interaction 17.019612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69782E-02 rms(broyden)= 0.69777E-02 rms(prec ) = 0.75756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 14.6938 9.8335 2.9116 2.9116 2.1994 2.0843 2.0843 1.8658 1.1497 1.1497 1.0204 1.0204 0.8303 0.8303 0.8036 0.6109 0.6109 0.5514 0.5514 0.5151 0.4822 0.4822 0.1196 0.4045 0.3615 0.3615 0.1645 0.1663 0.1702 0.1758 0.1822 0.2116 0.2116 0.3095 0.3095 0.2924 0.2847 0.2694 0.2280 0.2498 0.2476 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.67092177 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399681.72793371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27246962 PAW double counting = 62077.42253865 -60456.92515768 entropy T*S EENTRO = 0.00212324 eigenvalues EBANDS = -2625.11165124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47975178 eV energy without entropy = -417.48187502 energy(sigma->0) = -417.48045953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8587 total energy-change (2. order) :-0.4511146E-02 (-0.5593507E-05) number of electron 674.0000015 magnetization 0.0415284 augmentation part 200.1692204 magnetization 0.0242856 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.169198 electrons x Angstroem Tr[quadrupol] -14400.577098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000838 eV added-field ion interaction 16.694988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56688E-02 rms(broyden)= 0.56686E-02 rms(prec ) = 0.59540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2971 14.7224 10.0518 3.0465 3.0465 2.1955 2.1665 2.1665 1.8541 1.4499 1.4499 0.9838 0.9838 0.8106 0.8106 0.7360 0.7360 0.5751 0.5751 0.5189 0.5189 0.5094 0.4729 0.4729 0.3838 0.3838 0.1250 0.3244 0.3181 0.3066 0.1639 0.1663 0.1697 0.1761 0.2129 0.2129 0.1820 0.2896 0.2750 0.2284 0.2619 0.2532 0.2484 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.34633106 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399682.26728637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27043947 PAW double counting = 62076.70220507 -60456.20026707 entropy T*S EENTRO = 0.00216905 eigenvalues EBANDS = -2624.25479170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48426293 eV energy without entropy = -417.48643197 energy(sigma->0) = -417.48498594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7580 total energy-change (2. order) :-0.1567175E-02 (-0.3041184E-05) number of electron 674.0000015 magnetization 0.0007486 augmentation part 200.1700434 magnetization -0.0074360 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.165581 electrons x Angstroem Tr[quadrupol] -14400.597590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000802 eV added-field ion interaction 16.338132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39757E-02 rms(broyden)= 0.39756E-02 rms(prec ) = 0.44230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3031 15.0531 10.0202 3.0967 3.0967 2.3087 2.3087 2.0729 1.9070 1.9070 1.3621 0.9826 0.9826 0.8099 0.8099 0.7858 0.7858 0.5754 0.5754 0.5418 0.5418 0.5371 0.4869 0.4869 0.4279 0.3872 0.1294 0.3503 0.3171 0.3171 0.1620 0.1663 0.1689 0.1764 0.1817 0.2150 0.2150 0.3011 0.2894 0.2715 0.2306 0.2472 0.2533 0.2533 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.98951023 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399682.81725064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27088080 PAW double counting = 62075.89038923 -60455.38544798 entropy T*S EENTRO = 0.00218297 eigenvalues EBANDS = -2623.35303228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48583010 eV energy without entropy = -417.48801307 energy(sigma->0) = -417.48655776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7236 total energy-change (2. order) :-0.8538721E-03 (-0.2579666E-05) number of electron 674.0000015 magnetization 0.0345665 augmentation part 200.1706919 magnetization 0.0352473 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.162104 electrons x Angstroem Tr[quadrupol] -14400.629386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000769 eV added-field ion interaction 15.995064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32134E-02 rms(broyden)= 0.32133E-02 rms(prec ) = 0.40641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1264 9.0791 8.8221 2.3032 2.3032 2.2139 2.2139 1.6919 1.6919 1.7106 0.7747 0.7747 0.9280 0.9280 0.8171 0.6454 0.6454 0.6390 0.6390 0.5364 0.4349 0.4349 0.4020 0.3844 0.1315 0.1816 0.1750 0.1750 0.1659 0.1668 0.3403 0.3190 0.3086 0.2982 0.2885 0.2709 0.2302 0.2546 0.2396 0.2464 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.64647530 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399683.52404069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27223192 PAW double counting = 62075.56126795 -60455.05588202 entropy T*S EENTRO = 0.00218218 eigenvalues EBANDS = -2622.30585618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48668397 eV energy without entropy = -417.48886615 energy(sigma->0) = -417.48741137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) : 0.1559638E-02 (-0.1006160E-04) number of electron 674.0000015 magnetization 0.0061472 augmentation part 200.1711059 magnetization 0.0024380 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.159949 electrons x Angstroem Tr[quadrupol] -14400.711979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000748 eV added-field ion interaction 15.782417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19710E-02 rms(broyden)= 0.19703E-02 rms(prec ) = 0.21477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1749 10.7257 9.3179 2.3158 2.3158 2.2259 2.2259 2.1556 1.6202 1.6202 0.7691 0.7691 0.9614 0.9188 0.9188 0.6787 0.6495 0.6495 0.6011 0.6011 0.5008 0.4285 0.4285 0.3950 0.1287 0.3661 0.1812 0.1747 0.1747 0.1658 0.1667 0.3235 0.3107 0.3107 0.2977 0.2852 0.2707 0.2303 0.2547 0.2396 0.2463 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.43384911 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399685.31129288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28437208 PAW double counting = 62076.12899054 -60455.62667034 entropy T*S EENTRO = 0.00218844 eigenvalues EBANDS = -2620.31349887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48512434 eV energy without entropy = -417.48731278 energy(sigma->0) = -417.48585382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7330 total energy-change (2. order) :-0.1917325E-02 (-0.2667935E-05) number of electron 674.0000015 magnetization -0.0022631 augmentation part 200.1716098 magnetization -0.0013005 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.160764 electrons x Angstroem Tr[quadrupol] -14400.676017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000756 eV added-field ion interaction 15.862858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12931E-02 rms(broyden)= 0.12928E-02 rms(prec ) = 0.14421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2022 12.0815 9.2692 2.3651 2.3651 2.2971 2.2666 2.2666 1.5829 1.5829 1.1644 0.7633 0.7633 0.9407 0.9407 0.6915 0.6915 0.6891 0.6304 0.6304 0.4422 0.4422 0.4600 0.4468 0.3946 0.1286 0.3524 0.1811 0.1749 0.1749 0.1658 0.1666 0.3200 0.3055 0.3012 0.2930 0.2737 0.2678 0.2303 0.2550 0.2399 0.2486 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.51428262 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399684.58457029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27921582 PAW double counting = 62076.45635569 -60455.95697008 entropy T*S EENTRO = 0.00218431 eigenvalues EBANDS = -2621.11447729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48704166 eV energy without entropy = -417.48922597 energy(sigma->0) = -417.48776976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7102 total energy-change (2. order) :-0.8772655E-03 (-0.1765104E-05) number of electron 674.0000015 magnetization 0.0114001 augmentation part 200.1722460 magnetization 0.0133867 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.162179 electrons x Angstroem Tr[quadrupol] -14400.630009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000769 eV added-field ion interaction 15.518567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10376E-02 rms(broyden)= 0.10372E-02 rms(prec ) = 0.11873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1996 11.8606 9.6216 2.3211 2.3211 2.4466 2.4466 2.3027 1.6101 1.6101 1.2733 0.7542 0.7542 0.9529 0.9529 0.7774 0.6841 0.6841 0.6315 0.5912 0.5912 0.5138 0.4240 0.4240 0.3957 0.1268 0.3657 0.3382 0.1812 0.1658 0.1666 0.1748 0.1748 0.3141 0.3141 0.2996 0.2870 0.2716 0.2316 0.2316 0.2550 0.2408 0.2483 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.16997781 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399684.14293157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27758029 PAW double counting = 62076.40758918 -60455.90828955 entropy T*S EENTRO = 0.00220623 eigenvalues EBANDS = -2621.21098889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48791893 eV energy without entropy = -417.49012516 energy(sigma->0) = -417.48865434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6522 total energy-change (2. order) :-0.2212962E-03 (-0.6492177E-06) number of electron 674.0000015 magnetization 0.0147557 augmentation part 200.1719629 magnetization 0.0136642 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.163349 electrons x Angstroem Tr[quadrupol] -14400.595022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000781 eV added-field ion interaction 15.143141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97486E-03 rms(broyden)= 0.97451E-03 rms(prec ) = 0.12183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 11.8647 9.8239 2.2987 2.2987 2.5774 2.5774 2.3870 1.6237 1.6237 1.4651 0.7647 0.7647 0.9273 0.9273 0.8571 0.7416 0.6824 0.6824 0.5929 0.5929 0.5208 0.5208 0.4242 0.4242 0.3956 0.1273 0.3554 0.1669 0.1657 0.1805 0.1747 0.1747 0.3285 0.3110 0.3110 0.2998 0.2184 0.2827 0.2715 0.2314 0.2550 0.2474 0.2487 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.79454034 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399684.02458131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27824824 PAW double counting = 62076.72770465 -60456.22811451 entropy T*S EENTRO = 0.00218389 eigenvalues EBANDS = -2620.95505911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48814022 eV energy without entropy = -417.49032411 energy(sigma->0) = -417.48886819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5031 total energy-change (2. order) :-0.2789126E-03 (-0.4652205E-06) number of electron 674.0000015 magnetization 0.0142658 augmentation part 200.1718647 magnetization 0.0121078 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.163809 electrons x Angstroem Tr[quadrupol] -14400.562274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000785 eV added-field ion interaction 14.697002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81944E-03 rms(broyden)= 0.81907E-03 rms(prec ) = 0.90973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0969 11.2874 5.5249 2.4831 2.4831 1.6965 1.6965 1.6390 1.6390 1.3325 1.3325 1.1948 0.9932 0.6347 0.6347 0.7671 0.6658 0.6658 0.6536 0.5751 0.4984 0.4984 0.1192 0.4165 0.4165 0.3720 0.1778 0.1656 0.1667 0.1728 0.3410 0.3172 0.2134 0.3057 0.2871 0.2732 0.2699 0.2305 0.2410 0.2489 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.34839686 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399683.95578836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27875169 PAW double counting = 62076.74680233 -60456.24621889 entropy T*S EENTRO = 0.00218772 eigenvalues EBANDS = -2620.57948806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48841914 eV energy without entropy = -417.49060686 energy(sigma->0) = -417.48914838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4922 total energy-change (2. order) :-0.2918631E-03 (-0.2704502E-06) number of electron 674.0000015 magnetization 0.0092529 augmentation part 200.1717916 magnetization 0.0066138 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.163845 electrons x Angstroem Tr[quadrupol] -14400.553318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000785 eV added-field ion interaction 14.700265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74018E-03 rms(broyden)= 0.73978E-03 rms(prec ) = 0.82697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1056 11.6063 5.4960 2.5793 2.5793 1.6983 1.6983 1.8140 1.5872 1.5872 1.4622 1.1856 0.9473 0.8162 0.6342 0.6342 0.6748 0.6748 0.6163 0.6163 0.5173 0.5173 0.4431 0.4431 0.1031 0.3934 0.3606 0.1778 0.1705 0.1650 0.1663 0.3390 0.3171 0.2134 0.3012 0.2854 0.2724 0.2679 0.2307 0.2409 0.2486 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.35165958 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399683.84200921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27859303 PAW double counting = 62076.57924114 -60456.07750804 entropy T*S EENTRO = 0.00218778 eigenvalues EBANDS = -2620.69781283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48871100 eV energy without entropy = -417.49089878 energy(sigma->0) = -417.48944026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4402 total energy-change (2. order) :-0.1509633E-03 (-0.1958868E-06) number of electron 674.0000015 magnetization 0.0064831 augmentation part 200.1718497 magnetization 0.0046604 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.163918 electrons x Angstroem Tr[quadrupol] -14400.551721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000786 eV added-field ion interaction 14.706818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45948E-03 rms(broyden)= 0.45886E-03 rms(prec ) = 0.48614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1235 11.8884 5.4713 3.1011 2.5458 1.6900 1.6900 1.9324 1.8314 1.8314 1.4395 1.1929 0.9214 0.6428 0.6428 0.8233 0.7022 0.7022 0.6724 0.6724 0.5159 0.5159 0.4870 0.1073 0.4338 0.4045 0.3637 0.1778 0.1713 0.1653 0.1663 0.2132 0.3377 0.3185 0.3185 0.3050 0.2852 0.2724 0.2678 0.2308 0.2409 0.2486 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.35821237 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399683.80035870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27838017 PAW double counting = 62076.47805782 -60455.97605457 entropy T*S EENTRO = 0.00218466 eigenvalues EBANDS = -2620.74622129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48886196 eV energy without entropy = -417.49104662 energy(sigma->0) = -417.48959018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4239 total energy-change (2. order) :-0.6806426E-04 (-0.1355189E-06) number of electron 674.0000015 magnetization 0.0052979 augmentation part 200.1718568 magnetization 0.0038682 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.164088 electrons x Angstroem Tr[quadrupol] -14400.523290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000788 eV added-field ion interaction 14.232484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39428E-03 rms(broyden)= 0.39357E-03 rms(prec ) = 0.43566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1202 11.9569 5.3247 3.4233 2.5256 2.1162 1.7131 1.7131 1.6659 1.6659 1.4983 1.1891 1.0112 1.0112 0.8262 0.7824 0.5995 0.5995 0.6649 0.6649 0.5898 0.5898 0.4538 0.4538 0.1086 0.4081 0.3769 0.3595 0.1780 0.1653 0.1665 0.1713 0.3383 0.3143 0.3054 0.3004 0.2065 0.2169 0.2727 0.2727 0.2316 0.2409 0.2475 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.88387693 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399683.74082656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27829620 PAW double counting = 62076.37149323 -60455.86898181 entropy T*S EENTRO = 0.00219088 eigenvalues EBANDS = -2620.33191648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48893003 eV energy without entropy = -417.49112091 energy(sigma->0) = -417.48966032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2838 total energy-change (2. order) :-0.1428083E-04 (-0.3415535E-07) number of electron 674.0000015 magnetization 0.0006749 augmentation part 200.1718771 magnetization -0.0004802 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.163962 electrons x Angstroem Tr[quadrupol] -14400.524988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000786 eV added-field ion interaction 14.221561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28270E-03 rms(broyden)= 0.28171E-03 rms(prec ) = 0.29635E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 12.0364 5.3477 3.8965 2.5073 2.1751 1.7838 1.7838 1.7223 1.7223 1.4178 1.2012 1.0895 1.0895 0.8767 0.8767 0.6159 0.6159 0.6676 0.6676 0.5953 0.5953 0.5360 0.4682 0.4682 0.1073 0.4143 0.3723 0.3489 0.3372 0.1781 0.1656 0.1663 0.1725 0.1908 0.3161 0.2152 0.3034 0.2916 0.2726 0.2726 0.2294 0.2407 0.2477 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.87295452 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399683.77445130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27832288 PAW double counting = 62076.38215304 -60455.88013484 entropy T*S EENTRO = 0.00218705 eigenvalues EBANDS = -2620.28691324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48894431 eV energy without entropy = -417.49113136 energy(sigma->0) = -417.48967332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3644 total energy-change (2. order) :-0.2487087E-04 (-0.5793172E-07) number of electron 674.0000015 magnetization 0.0013008 augmentation part 200.1719474 magnetization 0.0011595 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.164515 electrons x Angstroem Tr[quadrupol] -14400.228186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000792 eV added-field ion interaction 8.379313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47970E-03 rms(broyden)= 0.47910E-03 rms(prec ) = 0.68695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2121 11.7118 7.9762 3.5891 2.4734 2.1379 1.8144 1.6479 1.6479 1.2235 1.2235 1.1126 0.9173 0.9173 0.8905 0.7320 0.6612 0.6612 0.6728 0.6104 0.0441 0.5260 0.4456 0.3934 0.3934 0.1636 0.1660 0.1697 0.1855 0.3492 0.3367 0.3367 0.3072 0.3072 0.2193 0.2271 0.2786 0.2746 0.2410 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.03070135 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399683.78665730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27827670 PAW double counting = 62076.33018476 -60455.82844134 entropy T*S EENTRO = 0.00219115 eigenvalues EBANDS = -2614.43216207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48896918 eV energy without entropy = -417.49116033 energy(sigma->0) = -417.48969956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2265 total energy-change (2. order) :-0.1986060E-05 (-0.2287497E-08) number of electron 674.0000015 magnetization 0.0013008 augmentation part 200.1719474 magnetization 0.0011595 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.164317 electrons x Angstroem Tr[quadrupol] -14400.080067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000790 eV added-field ion interaction 5.427666 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.07905605 Ewald energy TEWEN = 349840.96630426 -Hartree energ DENC = -399683.80346287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27833957 PAW double counting = 62076.33807683 -60455.83652847 entropy T*S EENTRO = 0.00219002 eigenvalues EBANDS = -2611.46357986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48897116 eV energy without entropy = -417.49116118 energy(sigma->0) = -417.48970117 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9791 2 -73.9779 3 -73.9802 4 -73.9750 5 -73.9735 6 -73.9576 7 -73.9753 8 -73.9732 9 -73.9589 10 -73.9737 11 -73.9756 12 -73.9749 13 -73.9583 14 -73.9729 15 -73.9731 16 -73.9566 17 -74.4873 18 -74.4800 19 -74.4889 20 -74.4736 21 -74.4856 22 -74.4746 23 -74.4814 24 -74.4522 25 -74.4861 26 -74.4892 27 -74.4748 28 -74.4584 29 -74.5008 30 -74.4951 31 -74.4541 32 -74.4961 33 -74.4609 34 -74.4524 35 -74.4737 36 -74.4630 37 -74.4599 38 -74.4658 39 -74.4662 40 -74.4597 41 -74.4604 42 -74.4698 43 -74.4667 44 -74.4655 45 -74.4636 46 -74.4694 47 -74.4655 48 -74.4573 49 -74.0042 50 -73.9348 51 -74.2731 52 -73.9426 53 -73.9371 54 -73.9578 55 -73.9320 56 -73.9729 57 -73.9365 58 -73.9377 59 -73.9535 60 -73.9671 61 -73.9670 62 -73.9506 63 -73.9742 64 -73.9664 65 -41.3893 66 -41.1627 67 -40.0053 68 -40.7710 69 -78.0156 70 -77.2846 71 -75.7765 72 -76.1352 73 -94.2684 E-fermi : -0.2957 XC(G=0): -5.1737 alpha+bet : -5.3757 Fermi 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.66337 E6 (eV) : -19.8997 E8 (eV) : -17.7637 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385438.75057384680.22867************ -203.14070 334.25136 153.45180 Hartree395593.08554394997.75444************ -76.63253 222.41408 185.17489 E(xc) -2991.38266 -2992.12430 -3010.85301 -0.50500 0.40812 -0.19681 Local ************************799007.34321 251.90993 -548.96460 -349.05848 n-local 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-.220E+01 -.216E-03 -.350E-03 -.107E-03 ----------------------------------------------------------------------------------------------- -.158E+02 0.516E+01 0.328E+02 0.171E-12 0.284E-12 -.841E-11 0.158E+02 -.516E+01 -.329E+02 -.103E-02 -.101E-02 0.906E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08668 6.40128 29.04616 -0.006728 0.006424 -0.152798 9.70101 8.80131 29.04607 -0.001321 -0.003484 -0.155235 8.31537 6.40129 29.04621 0.004566 0.006782 -0.151466 6.92926 8.80157 29.04511 -0.002321 0.003896 -0.180629 12.47247 4.00056 29.04646 -0.007049 -0.002162 -0.142707 11.08624 1.60010 29.04512 -0.015689 -0.003006 -0.178902 9.70099 4.00059 29.04519 -0.001657 -0.002055 -0.178093 2.77145 1.60028 29.04633 -0.007406 0.001384 -0.146607 15.24442 8.80215 29.04535 -0.002572 0.017050 -0.173298 13.85848 6.40152 29.04642 -0.004401 0.010851 -0.143513 12.47280 8.80159 29.04528 0.000450 0.004450 -0.175206 5.54351 6.40147 29.04643 0.000566 0.010261 -0.143903 8.31574 1.60007 29.04516 0.012495 -0.004284 -0.178399 6.92964 4.00065 29.04639 0.006736 0.000189 -0.145305 5.54371 1.60009 29.04640 0.004844 -0.003709 -0.144458 4.15750 4.00074 29.04582 -0.003461 0.002050 -0.158957 12.47257 7.20032 2.26817 -0.002933 -0.020402 0.112119 11.08735 4.80097 2.26795 0.012425 0.003605 0.106355 9.70111 7.20083 2.26965 0.002786 -0.007749 0.149819 2.77316 4.79938 2.27198 0.034594 -0.032774 0.205939 11.08632 9.60129 2.26801 -0.012989 -0.005807 0.108036 4.15692 2.40177 2.27136 -0.015051 0.031839 0.190581 8.31577 9.60152 2.26762 0.015121 0.000236 0.097933 1.38854 2.40164 2.26998 0.066691 0.030920 0.156395 8.31538 4.80116 2.26760 0.005515 0.007964 0.097949 6.92975 7.20103 2.26782 0.010534 -0.003075 0.104412 5.54179 4.79971 2.27058 -0.037925 -0.025156 0.170917 4.15751 7.19874 2.26885 -0.001152 -0.059266 0.129274 9.70171 2.39948 2.26782 0.017783 -0.019935 0.103773 8.31565 0.00031 2.26784 0.011286 0.006702 0.103595 6.92732 2.40104 2.26865 -0.048270 0.016637 0.123308 11.08688 0.00044 2.26741 0.002483 0.010010 0.092575 5.53374 3.19810 4.53634 0.003369 0.002353 0.032307 4.15980 5.58853 4.54237 0.002752 0.001543 0.039615 2.78473 3.20183 4.55078 -0.001858 -0.001200 0.035940 12.47331 5.59670 4.52443 0.000686 -0.002380 0.044714 6.93542 0.79644 4.51769 -0.000109 0.004754 0.040364 11.09140 7.99618 4.52181 0.005457 0.005829 0.034370 4.15892 0.79103 4.52195 0.000539 0.005296 0.045233 13.86387 7.99714 4.51676 0.001798 0.000973 0.039921 9.70258 5.59297 4.52523 0.000068 -0.008129 0.034038 8.32172 3.18909 4.51142 -0.004633 -0.000661 0.039659 6.93386 5.60006 4.51812 -0.002049 -0.005395 0.042023 11.09181 3.19299 4.51757 -0.001942 -0.002087 0.043555 8.31555 7.99596 4.52321 -0.007182 0.004804 0.034818 1.38573 0.79733 4.51692 -0.001192 0.002182 0.038712 5.54188 7.99998 4.51448 -0.002457 -0.000430 0.040342 9.70363 0.79458 4.52799 0.001861 0.003486 0.032080 6.95711 3.98615 6.78141 -0.008722 0.007034 0.008171 5.55636 1.56538 6.81356 -0.006033 0.012926 0.004139 4.15947 3.98147 6.88256 0.001867 -0.002254 -0.095780 8.32287 1.58487 6.83367 0.000077 0.003064 -0.005981 5.55891 6.40836 6.81171 -0.006171 -0.018357 0.010549 15.24833 8.79122 6.82666 0.002628 0.005891 -0.013869 13.85123 6.40470 6.81989 0.005985 -0.009707 -0.003956 12.47860 8.78770 6.82385 -0.003025 0.000234 -0.014959 2.76621 1.56653 6.81625 0.007104 0.013296 0.002853 12.45473 3.99071 6.82012 0.012835 -0.001710 -0.004541 11.08901 1.58728 6.82641 -0.006084 -0.003212 -0.008262 9.70830 3.98800 6.82865 -0.005336 0.002845 -0.010531 9.70506 8.78236 6.82506 -0.004419 0.000897 -0.013943 8.32317 6.39081 6.83757 -0.005390 -0.005687 0.005571 6.93282 8.78811 6.82313 0.001141 -0.002049 -0.015952 11.08681 6.39075 6.82758 -0.001652 -0.000939 -0.014379 7.22458 3.38508 9.60570 0.128096 -0.087141 -0.066672 7.22303 4.89764 9.24149 0.193112 0.216983 -0.361816 5.17888 4.14113 9.38770 -0.152609 0.005202 -0.113077 3.78670 4.90877 9.32157 -0.041103 0.014986 0.034465 6.76426 4.22907 9.79797 -0.506744 -0.079532 -1.237573 4.21330 4.05270 9.11858 -0.137960 -0.024707 0.053366 8.48676 4.47549 11.73866 -0.193536 0.423516 0.292145 6.44558 5.71636 12.49427 -0.249377 1.264868 -0.001102 7.04438 4.53082 11.96000 0.942251 -1.725771 1.449940 ----------------------------------------------------------------------------------- total drift: 0.001066 0.000447 -0.001314 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1523372008 eV energy without entropy= -455.1545272184 energy(sigma->0) = -455.15306721 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.216 7.204 7.796 5 0.376 0.216 7.203 7.796 6 0.376 0.216 7.206 7.797 7 0.376 0.216 7.204 7.796 8 0.376 0.216 7.204 7.796 9 0.376 0.216 7.206 7.797 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.204 7.796 13 0.376 0.216 7.205 7.797 14 0.376 0.216 7.204 7.796 15 0.376 0.216 7.204 7.796 16 0.377 0.216 7.204 7.796 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.841 19 0.367 0.276 7.198 7.840 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.198 7.839 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.198 7.842 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.202 7.842 29 0.367 0.277 7.196 7.840 30 0.367 0.276 7.197 7.840 31 0.366 0.275 7.202 7.843 32 0.367 0.276 7.197 7.840 33 0.366 0.274 7.197 7.837 34 0.365 0.272 7.197 7.834 35 0.366 0.273 7.194 7.833 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.378 0.224 7.215 7.817 50 0.375 0.214 7.210 7.799 51 0.354 0.239 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.151 0.616 0.351 2.118 66 1.147 0.632 0.349 2.128 67 1.136 0.717 0.334 2.187 68 1.168 0.623 0.349 2.140 69 0.148 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.154 0.624 0.000 0.779 72 0.155 0.626 0.000 0.781 73 0.524 0.694 0.117 1.335 -------------------------------------------------- tot 29.45 21.53 462.36 513.33 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): 6414.238 User time (sec): 5058.141 System time (sec): 1356.097 Elapsed time (sec): 6426.172 Maximum memory used (kb): 215908. Average memory used (kb): N/A Minor page faults: 169854 Major page faults: 0 Voluntary context switches: 3770