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 2024.10.03 03:45:24 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- 5 2.77 3 2.77 7 2.77 10 2.77 11 2.77 2 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 8 2.77 4 2.77 15 2.77 1 2.77 11 2.77 3 2.77 21 2.78 23 2.78 19 2.78 3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 4 2.77 1 2.77 2 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78 32 2.78 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 1 2.77 13 2.77 6 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 6 2.77 16 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 4 2.77 11 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 9 2.77 12 2.77 16 2.77 5 2.77 28 2.78 17 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 1 2.77 2 2.77 9 2.77 21 2.78 30 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 11 2.77 7 2.77 15 2.77 14 2.77 29 2.78 30 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 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 10 2.77 8 2.77 5 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 30 2.77 20 2.77 1 2.78 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.78 7 2.78 5 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.78 1 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 2.78 16 2.78 5 2.78 10 2.78 35 2.78 21 0.500 0.000 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 27 2.77 24 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 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.78 4 2.78 8 2.78 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 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 12 2.78 14 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 12 2.78 10 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 24 2.77 25 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 31 2.77 17 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 33 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 9 2.78 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.78 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 2.78 40 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.334 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 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.81 37 0.584 0.083 0.155- 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 57 2.79 50 2.80 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 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 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 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 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.084 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 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 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 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.80 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.18 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64 67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.18 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.441 0.338- 65 0.98 66 0.98 70 0.170 0.422 0.314- 68 0.98 67 1.00 71 0.532 0.466 0.404- 72 0.283 0.596 0.431- 73 0.397 0.473 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666714570 0.666705380 0.999878990 0.416713260 0.916705950 0.999879920 0.416717600 0.666701150 0.999883940 0.166720600 0.916699190 0.999876270 0.916693320 0.416691870 0.999861280 0.916685330 0.166668230 0.999862910 0.666707740 0.416709160 0.999872740 0.166708460 0.166680770 0.999864100 0.916695920 0.916748550 0.999871490 0.916694450 0.666745620 0.999866960 0.666714810 0.916705760 0.999869730 0.166708380 0.666731310 0.999876770 0.666761570 0.166680720 0.999867590 0.416747250 0.416696850 0.999875220 0.416755020 0.166684560 0.999866890 0.166722130 0.416707080 0.999854030 0.750044560 0.749992490 0.078033580 0.750040450 0.500067050 0.078031070 0.500051250 0.750018660 0.078055570 0.000171100 0.499944840 0.078089290 0.500020760 0.000023780 0.078029530 0.249954710 0.250142300 0.078077180 0.250074070 0.000026970 0.078026940 0.000125300 0.250100380 0.078056530 0.500031260 0.500079820 0.078032200 0.250082570 0.750020270 0.078031180 0.249974450 0.499965020 0.078080940 0.000110670 0.749893210 0.078052510 0.750103340 0.249955810 0.078028640 0.750069500 0.000061690 0.078033490 0.499933510 0.250073780 0.078047290 0.999999850 0.000057970 0.078031780 0.332628350 0.333114940 0.156056060 0.084241970 0.582021890 0.156261980 0.084494820 0.333503060 0.156521920 0.833668260 0.582923960 0.155637460 0.584138280 0.082959230 0.155424050 0.584050980 0.832810780 0.155569220 0.333981640 0.082417980 0.155550570 0.834080940 0.832908990 0.155399390 0.583926280 0.582563940 0.155690100 0.584570730 0.332176910 0.155222160 0.333835110 0.583255210 0.155446520 0.834223110 0.332581030 0.155411560 0.333724120 0.832789520 0.155620910 0.083520260 0.083062160 0.155395240 0.083325550 0.833204480 0.155328720 0.833907170 0.082769370 0.155792500 0.420022740 0.415185640 0.233488300 0.419756860 0.163004520 0.234491620 0.167961990 0.414656820 0.236896420 0.668243300 0.165067410 0.235198180 0.167759440 0.667462680 0.234449220 0.917615790 0.915596050 0.234968840 0.915864740 0.667064710 0.234726730 0.667988530 0.915240330 0.234868330 0.167998160 0.163128420 0.234570990 0.915607740 0.415653310 0.234718080 0.917611810 0.165333870 0.234946300 0.668063410 0.415354580 0.235028390 0.418104290 0.914691220 0.234908990 0.417991620 0.665629720 0.235325970 0.167733760 0.915298570 0.234849690 0.667267140 0.665613440 0.234997670 0.474650200 0.351991360 0.331057690 0.395734700 0.509713670 0.318278510 0.251514060 0.430944680 0.323325010 0.086143160 0.510134280 0.320859130 0.390063940 0.440522210 0.337735080 0.169741230 0.421537610 0.313824090 0.532179450 0.465745820 0.403637970 0.282581390 0.596082280 0.431101210 0.397399420 0.472916600 0.410534050 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66671457 0.66670538 0.99987899 0.41671326 0.91670595 0.99987992 0.41671760 0.66670115 0.99988394 0.16672060 0.91669919 0.99987627 0.91669332 0.41669187 0.99986128 0.91668533 0.16666823 0.99986291 0.66670774 0.41670916 0.99987274 0.16670846 0.16668077 0.99986410 0.91669592 0.91674855 0.99987149 0.91669445 0.66674562 0.99986696 0.66671481 0.91670576 0.99986973 0.16670838 0.66673131 0.99987677 0.66676157 0.16668072 0.99986759 0.41674725 0.41669685 0.99987522 0.41675502 0.16668456 0.99986689 0.16672213 0.41670708 0.99985403 0.75004456 0.74999249 0.07803358 0.75004045 0.50006705 0.07803107 0.50005125 0.75001866 0.07805557 0.00017110 0.49994484 0.07808929 0.50002076 0.00002378 0.07802953 0.24995471 0.25014230 0.07807718 0.25007407 0.00002697 0.07802694 0.00012530 0.25010038 0.07805653 0.50003126 0.50007982 0.07803220 0.25008257 0.75002027 0.07803118 0.24997445 0.49996502 0.07808094 0.00011067 0.74989321 0.07805251 0.75010334 0.24995581 0.07802864 0.75006950 0.00006169 0.07803349 0.49993351 0.25007378 0.07804729 0.99999985 0.00005797 0.07803178 0.33262835 0.33311494 0.15605606 0.08424197 0.58202189 0.15626198 0.08449482 0.33350306 0.15652192 0.83366826 0.58292396 0.15563746 0.58413828 0.08295923 0.15542405 0.58405098 0.83281078 0.15556922 0.33398164 0.08241798 0.15555057 0.83408094 0.83290899 0.15539939 0.58392628 0.58256394 0.15569010 0.58457073 0.33217691 0.15522216 0.33383511 0.58325521 0.15544652 0.83422311 0.33258103 0.15541156 0.33372412 0.83278952 0.15562091 0.08352026 0.08306216 0.15539524 0.08332555 0.83320448 0.15532872 0.83390717 0.08276937 0.15579250 0.42002274 0.41518564 0.23348830 0.41975686 0.16300452 0.23449162 0.16796199 0.41465682 0.23689642 0.66824330 0.16506741 0.23519818 0.16775944 0.66746268 0.23444922 0.91761579 0.91559605 0.23496884 0.91586474 0.66706471 0.23472673 0.66798853 0.91524033 0.23486833 0.16799816 0.16312842 0.23457099 0.91560774 0.41565331 0.23471808 0.91761181 0.16533387 0.23494630 0.66806341 0.41535458 0.23502839 0.41810429 0.91469122 0.23490899 0.41799162 0.66562972 0.23532597 0.16773376 0.91529857 0.23484969 0.66726714 0.66561344 0.23499767 0.47465020 0.35199136 0.33105769 0.39573470 0.50971367 0.31827851 0.25151406 0.43094468 0.32332501 0.08614316 0.51013428 0.32085913 0.39006394 0.44052221 0.33773508 0.16974123 0.42153761 0.31382409 0.53217945 0.46574582 0.40363797 0.28258139 0.59608228 0.43110121 0.39739942 0.47291660 0.41053405 position of ions in cartesian coordinates (Angst): 11.08764570 6.40139641 29.04889438 9.70177184 8.80178614 29.04892140 8.31593085 6.40135579 29.04903819 6.93009074 8.80172124 29.04881536 12.47319771 4.00088243 29.04837986 11.08711558 1.60027119 29.04842722 9.70172843 4.00104844 29.04871280 2.77226654 1.60039159 29.04846179 15.24526574 8.80219517 29.04867648 13.85937070 6.40178277 29.04854488 12.47351297 8.80178432 29.04862535 5.54427082 6.40164538 29.04882988 8.31630508 1.60039111 29.04856318 6.93037323 4.00093024 29.04878485 5.54452875 1.60042798 29.04854284 4.15842644 4.00102847 29.04816923 12.47321489 7.20108068 2.26706356 11.08772015 4.80141231 2.26699064 9.70170914 7.20133195 2.26770242 2.77331619 4.80023890 2.26868207 5.54381198 0.00022832 2.26694590 4.15787420 2.40175056 2.26833025 2.77269571 0.00025895 2.26687065 1.38780814 2.40134806 2.26773031 8.31596405 4.80153492 2.26702347 6.93034031 7.20134741 2.26699383 5.54297282 4.80043266 2.26843948 4.15822250 7.20012744 2.26761352 9.70193825 2.39995997 2.26692004 8.31628751 0.00059232 2.26706095 6.92898432 2.40109266 2.26746187 11.08721968 0.00055660 2.26701127 5.53442326 3.19841544 4.53380464 4.16039154 5.58830474 4.53978711 2.78554316 3.20214199 4.54733900 12.47420645 5.59696600 4.52164330 6.93616303 0.79653612 4.51544323 11.09195972 7.99626356 4.51966076 4.15970099 0.79133929 4.51911894 13.86456131 7.99720653 4.51472679 9.70334634 5.59350925 4.52317262 8.32248331 3.18940891 4.50957783 6.93444257 5.60014651 4.51609603 11.09259450 3.19328908 4.51508036 8.31649301 7.99605943 4.52116248 1.38643170 0.79752441 4.51460623 5.54264941 8.00004368 4.51267366 9.70427326 0.79471317 4.52614759 6.95831095 3.98642031 6.78339782 5.55740973 1.56509394 6.81254669 4.16080713 3.98134282 6.88241192 8.32378957 1.58490085 6.83307396 5.55997813 6.40866765 6.81131487 15.24907542 8.79112940 6.82641108 13.85194064 6.40484653 6.81937720 12.47951103 8.78771394 6.82349102 2.76687304 1.56628357 6.81485258 12.45540478 3.99091066 6.81912590 11.08999041 1.58745928 6.82575624 9.70924956 3.98804239 6.82814115 9.70602549 8.78244164 6.82467229 8.32411636 6.39106842 6.83678657 6.93355928 8.78827313 6.82294948 11.08771887 6.39091211 6.82724866 7.21364580 3.37965808 9.61802375 7.21304329 4.89403469 9.24675777 5.17743152 4.13773131 9.39337076 3.78296447 4.89807319 9.32173100 6.76661274 4.22969032 9.81201802 4.21867671 4.04740898 9.11734613 8.48205900 4.47187575 11.72665580 6.43730393 5.72330610 12.52452911 7.02751715 4.54072626 11.92700354 -------------------------------------------------------------------------------------------------------- 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 4765 (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) : 0.4221292E+04 (-0.2538606E+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] -14402.601557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003520 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866134 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -400463.58899024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30007867 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00092406 eigenvalues EBANDS = 2458.57507868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.29172892 eV energy without entropy = 4221.29080486 energy(sigma->0) = 4221.29142090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4325868E+04 (-0.3930913E+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] -14402.601557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003520 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866134 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -400463.58899024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30007867 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00169263 eigenvalues EBANDS = -1867.29014310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.57610955 eV energy without entropy = -104.57441692 energy(sigma->0) = -104.57554534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3216854E+03 (-0.3011774E+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] -14402.601557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003520 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866134 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -400463.58899024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30007867 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00975752 eigenvalues EBANDS = -2188.98698810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.26150440 eV energy without entropy = -426.27126192 energy(sigma->0) = -426.26475691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8524839E+01 (-0.8370806E+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] -14402.601557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003520 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866134 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -400463.58899024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30007867 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01628587 eigenvalues EBANDS = -2197.51835526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.78634321 eV energy without entropy = -434.80262908 energy(sigma->0) = -434.79177183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.2853415E+00 (-0.2846670E+00) number of electron 674.0000015 magnetization 69.8854564 augmentation part 188.3676458 magnetization 53.5927757 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.601557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10073E+02 rms(broyden)= 0.10072E+02 rms(prec ) = 0.10146E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866134 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -400463.58899024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30007867 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01624605 eigenvalues EBANDS = -2197.80365691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07168468 eV energy without entropy = -435.08793073 energy(sigma->0) = -435.07710003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.4542605E+02 (-0.1067312E+02) number of electron 674.0000016 magnetization 67.2774546 augmentation part 199.7071824 magnetization 51.0711192 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.932513 electrons x Angstroem Tr[quadrupol] -14388.312885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025440 eV added-field ion interaction 16.902300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74536E+01 rms(broyden)= 0.74529E+01 rms(prec ) = 0.80516E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8478 0.8478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.52904136 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399610.38329111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.54981226 PAW double counting = 52160.05640153 -50452.29809387 entropy T*S EENTRO = 0.00865321 eigenvalues EBANDS = -2937.61220675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.64563065 eV energy without entropy = -389.65428387 energy(sigma->0) = -389.64851506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11491 total energy-change (2. order) :-0.4571131E+03 (-0.4873562E+02) number of electron 674.0000014 magnetization 65.7946871 augmentation part 181.0359818 magnetization 44.7690991 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -7.105666 electrons x Angstroem Tr[quadrupol] -14411.265740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.477128 eV added-field ion interaction -107.593352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15319E+02 rms(broyden)= 0.15319E+02 rms(prec ) = 0.20733E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5757 1.0073 0.1440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1244.58170058 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -400514.49218015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.71357606 PAW double counting = 55843.84560477 -54166.49812812 entropy T*S EENTRO = 0.00483025 eigenvalues EBANDS = -2325.41823187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.75877576 eV energy without entropy = -846.76360601 energy(sigma->0) = -846.76038584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9934 total energy-change (2. order) : 0.3518711E+03 (-0.1134579E+02) number of electron 674.0000015 magnetization 62.7489585 augmentation part 194.9858574 magnetization 51.2843282 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.417601 electrons x Angstroem Tr[quadrupol] -14408.111247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.058792 eV added-field ion interaction 34.153999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91135E+01 rms(broyden)= 0.91132E+01 rms(prec ) = 0.10261E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6211 1.3756 0.3341 0.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.74738843 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -400302.31777421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.16296908 PAW double counting = 57777.53037588 -56124.48929420 entropy T*S EENTRO = 0.00428771 eigenvalues EBANDS = -2304.02963258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.88762717 eV energy without entropy = -494.89191488 energy(sigma->0) = -494.88905641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.7877347E+02 (-0.7202083E+01) number of electron 674.0000015 magnetization 59.7820939 augmentation part 200.4052781 magnetization 50.4349184 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.673912 electrons x Angstroem Tr[quadrupol] -14385.256791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013287 eV added-field ion interaction -20.257851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58540E+01 rms(broyden)= 0.58538E+01 rms(prec ) = 0.78381E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7226 1.7562 0.6642 0.3494 0.1207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.38104364 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399601.77563967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.01950602 PAW double counting = 60768.63786477 -59148.10422346 entropy T*S EENTRO = -0.02220656 eigenvalues EBANDS = -2844.75455658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11415914 eV energy without entropy = -416.09195257 energy(sigma->0) = -416.10675695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10295 total energy-change (2. order) : 0.3659609E+02 (-0.3769089E+01) number of electron 674.0000015 magnetization 57.8143357 augmentation part 200.0665834 magnetization 42.8559541 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.245192 electrons x Angstroem Tr[quadrupol] -14411.879079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.147474 eV added-field ion interaction -67.490667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36859E+01 rms(broyden)= 0.36857E+01 rms(prec ) = 0.50703E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7110 1.9002 0.5997 0.5997 0.3318 0.1236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.01403976 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -400250.32872144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.86024952 PAW double counting = 61534.98026470 -59909.47181685 entropy T*S EENTRO = -0.01825282 eigenvalues EBANDS = -2122.05788928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.51807371 eV energy without entropy = -379.49982089 energy(sigma->0) = -379.51198944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) :-0.2673854E+01 (-0.1960402E+01) number of electron 674.0000016 magnetization 56.4283220 augmentation part 200.4913486 magnetization 40.1250852 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.441365 electrons x Angstroem Tr[quadrupol] -14418.156702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005699 eV added-field ion interaction -15.901201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40814E+01 rms(broyden)= 0.40807E+01 rms(prec ) = 0.52197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6697 2.1296 0.5802 0.4610 0.4610 0.1242 0.2621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.74528048 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -400354.11700026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.86413689 PAW double counting = 62152.15008014 -60529.98319679 entropy T*S EENTRO = -0.01066398 eigenvalues EBANDS = -2068.34461694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.19192773 eV energy without entropy = -382.18126376 energy(sigma->0) = -382.18837307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9964 total energy-change (2. order) : 0.9378381E+01 (-0.5702389E+00) number of electron 674.0000016 magnetization 55.3756010 augmentation part 200.6117560 magnetization 39.8452069 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.090970 electrons x Angstroem Tr[quadrupol] -14412.251970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction -3.820232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25689E+01 rms(broyden)= 0.25688E+01 rms(prec ) = 0.31688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6554 2.0471 0.5352 0.5352 0.5405 0.5405 0.1240 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.83170646 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -400234.43714391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03943869 PAW double counting = 62733.59461194 -61118.22545408 entropy T*S EENTRO = -0.01032930 eigenvalues EBANDS = -2182.11042932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.81354680 eV energy without entropy = -372.80321751 energy(sigma->0) = -372.81010370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) : 0.8583144E+00 (-0.2890096E+00) number of electron 674.0000016 magnetization 54.4583146 augmentation part 200.9631965 magnetization 38.1439990 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.262562 electrons x Angstroem Tr[quadrupol] -14405.975388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002017 eV added-field ion interaction 13.376380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18397E+01 rms(broyden)= 0.18396E+01 rms(prec ) = 0.22817E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6337 2.0664 0.6812 0.6812 0.1241 0.4347 0.4347 0.3895 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.02654418 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -400081.58307830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06979366 PAW double counting = 62442.39965856 -60824.88247118 entropy T*S EENTRO = -0.00178646 eigenvalues EBANDS = -2352.48794552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.95523236 eV energy without entropy = -371.95344590 energy(sigma->0) = -371.95463687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10283 total energy-change (2. order) :-0.2083350E+01 (-0.1525219E+00) number of electron 674.0000016 magnetization 52.3110900 augmentation part 200.9778604 magnetization 36.9472030 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.371307 electrons x Angstroem Tr[quadrupol] -14401.793911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004033 eV added-field ion interaction 17.808585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12931E+01 rms(broyden)= 0.12930E+01 rms(prec ) = 0.13756E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6689 2.1255 0.9215 0.9215 0.5459 0.4442 0.4442 0.1241 0.2784 0.2147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.45673242 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399994.75135161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.05630313 PAW double counting = 62460.13835637 -60842.92176446 entropy T*S EENTRO = -0.01472184 eigenvalues EBANDS = -2442.50618889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.03858216 eV energy without entropy = -374.02386032 energy(sigma->0) = -374.03367488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10571 total energy-change (2. order) :-0.7751998E+01 (-0.1827980E+00) number of electron 674.0000015 magnetization 50.1633174 augmentation part 201.0241517 magnetization 35.1942772 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.521489 electrons x Angstroem Tr[quadrupol] -14395.858969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007956 eV added-field ion interaction 21.899750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17965E+01 rms(broyden)= 0.17964E+01 rms(prec ) = 0.22112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6588 1.9985 0.9890 0.9890 0.5996 0.5996 0.4127 0.4127 0.1240 0.2516 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.54397508 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399889.60484461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.39170767 PAW double counting = 62607.84663074 -60991.86567231 entropy T*S EENTRO = -0.01369528 eigenvalues EBANDS = -2553.59273435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.79058034 eV energy without entropy = -381.77688506 energy(sigma->0) = -381.78601525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10625 total energy-change (2. order) :-0.2637568E+01 (-0.1723867E+00) number of electron 674.0000015 magnetization 47.8084521 augmentation part 200.5866046 magnetization 32.4184146 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.533575 electrons x Angstroem Tr[quadrupol] -14396.732017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008329 eV added-field ion interaction 14.447316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12966E+01 rms(broyden)= 0.12966E+01 rms(prec ) = 0.15862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6850 1.7022 1.7022 0.9168 0.7111 0.7111 0.1241 0.3855 0.3855 0.4177 0.2820 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.09116808 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399941.19754123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.86296417 PAW double counting = 62517.58945914 -60898.63367908 entropy T*S EENTRO = -0.01636051 eigenvalues EBANDS = -2498.62821149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.42814820 eV energy without entropy = -384.41178769 energy(sigma->0) = -384.42269470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10982 total energy-change (2. order) :-0.4804827E+01 (-0.1834605E+00) number of electron 674.0000015 magnetization 45.5991193 augmentation part 200.1915195 magnetization 30.7116662 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.476578 electrons x Angstroem Tr[quadrupol] -14398.178994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006645 eV added-field ion interaction 10.060165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93214E+00 rms(broyden)= 0.93211E+00 rms(prec ) = 0.10373E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 1.9076 1.9076 0.9923 0.6764 0.6764 0.6989 0.3818 0.3818 0.1241 0.2700 0.2320 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.70570173 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399993.48517099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.38440162 PAW double counting = 62420.71323200 -60799.48774094 entropy T*S EENTRO = -0.00264922 eigenvalues EBANDS = -2445.56480193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.23297502 eV energy without entropy = -389.23032580 energy(sigma->0) = -389.23209195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10356 total energy-change (2. order) :-0.2501529E+01 (-0.7278060E-01) number of electron 674.0000015 magnetization 43.8791495 augmentation part 200.1961615 magnetization 29.5650889 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.612954 electrons x Angstroem Tr[quadrupol] -14397.366679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010992 eV added-field ion interaction 16.596633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69273E+00 rms(broyden)= 0.69271E+00 rms(prec ) = 0.77286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7009 2.0281 2.0281 0.9572 0.6804 0.6804 0.7103 0.4196 0.4196 0.1241 0.3505 0.2601 0.2601 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.23782182 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399974.01425878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.55518917 PAW double counting = 62448.11078604 -60827.61839471 entropy T*S EENTRO = -0.00366972 eigenvalues EBANDS = -2471.50603079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.73450426 eV energy without entropy = -391.73083454 energy(sigma->0) = -391.73328102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) :-0.2613105E+01 (-0.4800884E-01) number of electron 674.0000015 magnetization 42.0532004 augmentation part 200.3253322 magnetization 28.4574032 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.742587 electrons x Angstroem Tr[quadrupol] -14396.605999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016133 eV added-field ion interaction 35.615870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67361E+00 rms(broyden)= 0.67361E+00 rms(prec ) = 0.75146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7039 2.1478 2.1478 0.7248 0.7248 0.7876 0.7876 0.5781 0.4205 0.4205 0.1241 0.3011 0.2736 0.2239 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.25191846 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399932.85057211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.49931079 PAW double counting = 62413.62214843 -60793.58790907 entropy T*S EENTRO = -0.00837911 eigenvalues EBANDS = -2531.77817950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.34760941 eV energy without entropy = -394.33923030 energy(sigma->0) = -394.34481637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11041 total energy-change (2. order) :-0.2249796E+01 (-0.4717454E-01) number of electron 674.0000016 magnetization 39.2344973 augmentation part 200.4268018 magnetization 26.4601196 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.842923 electrons x Angstroem Tr[quadrupol] -14395.650347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020787 eV added-field ion interaction 42.943149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60872E+00 rms(broyden)= 0.60871E+00 rms(prec ) = 0.65437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7196 2.2153 2.2153 1.0179 1.0179 0.7253 0.7253 0.5339 0.5339 0.3870 0.3870 0.1241 0.2665 0.2418 0.2120 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.57454314 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399899.75441609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.86554054 PAW double counting = 62331.97474172 -60711.70352202 entropy T*S EENTRO = -0.01674291 eigenvalues EBANDS = -2573.04160214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.59740505 eV energy without entropy = -396.58066214 energy(sigma->0) = -396.59182408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11712 total energy-change (2. order) :-0.2852903E+01 (-0.7953860E-01) number of electron 674.0000016 magnetization 36.1937288 augmentation part 200.4813963 magnetization 24.6162585 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.964563 electrons x Angstroem Tr[quadrupol] -14394.703252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027219 eV added-field ion interaction 52.018078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58847E+00 rms(broyden)= 0.58846E+00 rms(prec ) = 0.62029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7490 2.2606 2.2606 1.3144 1.3144 0.6905 0.6905 0.6420 0.6420 0.3955 0.3955 0.1241 0.3426 0.2583 0.2583 0.1925 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.64304009 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399867.64695172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.93542450 PAW double counting = 62243.42948048 -60622.81557468 entropy T*S EENTRO = -0.01749417 eigenvalues EBANDS = -2615.48228485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.45030764 eV energy without entropy = -399.43281347 energy(sigma->0) = -399.44447625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11702 total energy-change (2. order) :-0.2736265E+01 (-0.7062632E-01) number of electron 674.0000015 magnetization 30.9604320 augmentation part 200.4238075 magnetization 20.3826892 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.018374 electrons x Angstroem Tr[quadrupol] -14393.885185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030341 eV added-field ion interaction 51.881628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62746E+00 rms(broyden)= 0.62745E+00 rms(prec ) = 0.69052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8417 3.6663 2.2885 1.4863 1.4863 0.7029 0.7029 0.6487 0.6487 0.5551 0.3953 0.3953 0.1241 0.3027 0.2622 0.2487 0.1920 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.50346857 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399852.47988691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.94493073 PAW double counting = 62209.73036468 -60589.09984749 entropy T*S EENTRO = -0.01514128 eigenvalues EBANDS = -2631.27451360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.18657259 eV energy without entropy = -402.17143130 energy(sigma->0) = -402.18152549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12903 total energy-change (2. order) :-0.4196862E+01 (-0.1688274E+00) number of electron 674.0000015 magnetization 25.1070092 augmentation part 200.2331876 magnetization 16.7534693 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.981044 electrons x Angstroem Tr[quadrupol] -14393.538879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028157 eV added-field ion interaction 41.198599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69920E+00 rms(broyden)= 0.69919E+00 rms(prec ) = 0.78197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9103 5.1504 2.4225 1.5269 1.5269 0.7165 0.7165 0.6475 0.6475 0.6427 0.3899 0.3899 0.1241 0.3429 0.2610 0.2444 0.2444 0.1918 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.82262315 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399852.98343068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.85479832 PAW double counting = 62108.69101212 -60487.54738017 entropy T*S EENTRO = -0.02874441 eigenvalues EBANDS = -2621.69636532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.38343430 eV energy without entropy = -406.35468988 energy(sigma->0) = -406.37385282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13012 total energy-change (2. order) :-0.3436104E+01 (-0.1610468E+00) number of electron 674.0000015 magnetization 23.3484923 augmentation part 200.0945018 magnetization 17.6480083 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.877780 electrons x Angstroem Tr[quadrupol] -14394.215253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022541 eV added-field ion interaction 31.624096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64075E+00 rms(broyden)= 0.64073E+00 rms(prec ) = 0.68333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8820 5.3721 2.4490 1.5430 1.5430 0.7184 0.7184 0.6563 0.6563 0.6231 0.3895 0.3895 0.3457 0.1241 0.2622 0.2394 0.2394 0.1913 0.1970 0.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.25373607 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399863.39188189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.15276196 PAW double counting = 61959.66027085 -60337.64071818 entropy T*S EENTRO = -0.02790318 eigenvalues EBANDS = -2603.32985711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81953877 eV energy without entropy = -409.79163559 energy(sigma->0) = -409.81023771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10889 total energy-change (2. order) :-0.1013584E+01 (-0.1544168E-01) number of electron 674.0000015 magnetization 23.6655869 augmentation part 200.0434340 magnetization 18.7909300 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.814095 electrons x Angstroem Tr[quadrupol] -14394.642593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019389 eV added-field ion interaction 26.900720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60285E+00 rms(broyden)= 0.60285E+00 rms(prec ) = 0.63715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8516 5.3329 2.4338 1.5315 1.5315 0.7179 0.7179 0.6518 0.6518 0.6381 0.3891 0.3891 0.2308 0.3607 0.1241 0.2628 0.2506 0.2506 0.1976 0.1905 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.53351232 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399870.82371225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30948721 PAW double counting = 61921.69122936 -60299.43604877 entropy T*S EENTRO = -0.02203254 eigenvalues EBANDS = -2591.58961040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83312236 eV energy without entropy = -410.81108982 energy(sigma->0) = -410.82577818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10636 total energy-change (2. order) : 0.1598417E+00 (-0.1454214E-02) number of electron 674.0000015 magnetization 24.3423960 augmentation part 200.0503582 magnetization 19.3120491 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.828154 electrons x Angstroem Tr[quadrupol] -14394.508161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020065 eV added-field ion interaction 27.365288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60097E+00 rms(broyden)= 0.60097E+00 rms(prec ) = 0.63455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8469 5.2751 2.4244 1.5173 1.5173 0.7776 0.7187 0.7187 0.6531 0.6531 0.6294 0.3870 0.3870 0.3807 0.1241 0.2713 0.2713 0.2631 0.2378 0.2062 0.1923 0.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.99740436 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399868.98791819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.44552076 PAW double counting = 61926.20056534 -60303.97067266 entropy T*S EENTRO = -0.02376498 eigenvalues EBANDS = -2593.83846797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.67328064 eV energy without entropy = -410.64951565 energy(sigma->0) = -410.66535897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) : 0.2899774E+00 (-0.1028428E-02) number of electron 674.0000015 magnetization 26.5657754 augmentation part 200.0653754 magnetization 21.1725941 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.857743 electrons x Angstroem Tr[quadrupol] -14394.193156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021524 eV added-field ion interaction 28.343020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59472E+00 rms(broyden)= 0.59472E+00 rms(prec ) = 0.62706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8861 5.1109 2.4024 2.0792 1.5026 1.5026 0.7220 0.7220 0.6728 0.6728 0.5786 0.4757 0.4757 0.3952 0.3952 0.1241 0.3302 0.2563 0.2563 0.2513 0.2014 0.1919 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.97367686 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399864.12260420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69980117 PAW double counting = 61931.33680216 -60309.11781917 entropy T*S EENTRO = -0.02716196 eigenvalues EBANDS = -2599.63005077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.38330320 eV energy without entropy = -410.35614124 energy(sigma->0) = -410.37424921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12524 total energy-change (2. order) : 0.6903326E+00 (-0.7304309E-02) number of electron 674.0000015 magnetization 30.8202151 augmentation part 200.0930761 magnetization 24.1979548 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.961530 electrons x Angstroem Tr[quadrupol] -14395.348374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027048 eV added-field ion interaction 71.936524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59992E+00 rms(broyden)= 0.59992E+00 rms(prec ) = 0.63744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 5.0693 4.0403 2.4024 1.4834 1.4834 0.7263 0.7263 0.6807 0.6807 0.6187 0.6187 0.5813 0.3918 0.3918 0.1241 0.3372 0.2653 0.2653 0.2522 0.2372 0.1919 0.2023 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.56165692 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399850.64857088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.37131569 PAW double counting = 61957.24209622 -60335.13305967 entropy T*S EENTRO = -0.03286639 eigenvalues EBANDS = -2656.55759525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.69297064 eV energy without entropy = -409.66010425 energy(sigma->0) = -409.68201518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14462 total energy-change (2. order) : 0.9412723E+00 (-0.1598076E-01) number of electron 674.0000015 magnetization 35.6943176 augmentation part 200.1289353 magnetization 26.7809065 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.059953 electrons x Angstroem Tr[quadrupol] -14392.826585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032869 eV added-field ion interaction 57.162400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63204E+00 rms(broyden)= 0.63203E+00 rms(prec ) = 0.68555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0090 5.7575 5.1625 2.4419 1.4617 1.4617 0.7220 0.7220 0.7315 0.7315 0.6407 0.6407 0.5967 0.3901 0.3901 0.4086 0.1241 0.3092 0.2672 0.2546 0.2472 0.2028 0.1918 0.1855 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.78171187 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399830.54908177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.55907542 PAW double counting = 61995.91033549 -60373.87964449 entropy T*S EENTRO = -0.01895085 eigenvalues EBANDS = -2662.05919671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75169832 eV energy without entropy = -408.73274747 energy(sigma->0) = -408.74538137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14763 total energy-change (2. order) : 0.7627953E+00 (-0.1789894E-01) number of electron 674.0000015 magnetization 27.2704848 augmentation part 200.1272182 magnetization 16.9737866 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.153703 electrons x Angstroem Tr[quadrupol] -14390.771629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038940 eV added-field ion interaction 48.449319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69290E+00 rms(broyden)= 0.69289E+00 rms(prec ) = 0.71430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9262 5.9918 2.3186 1.9634 1.9634 1.4493 1.4493 0.7187 0.7187 0.8005 0.8005 0.6619 0.5962 0.5962 0.3911 0.3911 0.3881 0.1241 0.3101 0.2616 0.2577 0.2469 0.2021 0.1918 0.1857 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.06255998 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399812.53659306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.78680390 PAW double counting = 62011.97897657 -60389.80604004 entropy T*S EENTRO = -0.00135081 eigenvalues EBANDS = -2671.97731223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.98890298 eV energy without entropy = -407.98755217 energy(sigma->0) = -407.98845271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15173 total energy-change (2. order) :-0.2821204E+01 (-0.3859795E-01) number of electron 674.0000015 magnetization 14.9711401 augmentation part 200.0496090 magnetization 7.5307817 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.920407 electrons x Angstroem Tr[quadrupol] -14393.474646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024784 eV added-field ion interaction 33.159844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56897E+00 rms(broyden)= 0.56896E+00 rms(prec ) = 0.59788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1040 9.2198 2.7210 2.7210 2.2728 1.4454 1.4454 0.9943 0.9943 0.7148 0.7148 0.5853 0.5853 0.6072 0.6072 0.3918 0.3918 0.1241 0.3476 0.3028 0.2600 0.2600 0.2459 0.2019 0.1919 0.1752 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.78724117 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399856.38831523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68680635 PAW double counting = 61961.81936838 -60339.54253355 entropy T*S EENTRO = -0.02891776 eigenvalues EBANDS = -2612.64780922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81010715 eV energy without entropy = -410.78118939 energy(sigma->0) = -410.80046789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16754 total energy-change (2. order) :-0.2431007E+01 (-0.1052219E+00) number of electron 674.0000015 magnetization 4.9506995 augmentation part 199.9411709 magnetization 2.4539879 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.567694 electrons x Angstroem Tr[quadrupol] -14399.723632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009428 eV added-field ion interaction 40.778016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59459E+00 rms(broyden)= 0.59455E+00 rms(prec ) = 0.61886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 12.1748 2.8461 2.8461 2.2318 1.4669 1.4669 1.0329 1.0329 0.7148 0.7148 0.5940 0.5940 0.5944 0.5944 0.3920 0.3920 0.1241 0.3510 0.3093 0.2610 0.2610 0.2457 0.2457 0.2019 0.1919 0.1752 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.42076865 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399927.45565525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54618253 PAW double counting = 61858.13106991 -60235.43513780 entropy T*S EENTRO = 0.00275765 eigenvalues EBANDS = -2549.95515292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.24111452 eV energy without entropy = -413.24387218 energy(sigma->0) = -413.24203374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15893 total energy-change (2. order) :-0.1234357E+01 (-0.4588342E-01) number of electron 674.0000015 magnetization 2.5125645 augmentation part 199.9441199 magnetization 1.6779723 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.277715 electrons x Angstroem Tr[quadrupol] -14403.190317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002256 eV added-field ion interaction 23.262936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45832E+00 rms(broyden)= 0.45830E+00 rms(prec ) = 0.49974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 13.1297 2.7793 2.7793 2.1996 1.4819 1.4819 1.0272 1.0272 0.7145 0.7145 0.5992 0.5992 0.5895 0.5895 0.3923 0.3923 0.3532 0.1241 0.3073 0.2612 0.2612 0.2440 0.2315 0.2315 0.2019 0.1919 0.1832 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.91286048 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399975.45003591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39578456 PAW double counting = 61800.70023389 -60178.06070866 entropy T*S EENTRO = 0.01061907 eigenvalues EBANDS = -2484.48827783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47547169 eV energy without entropy = -414.48609077 energy(sigma->0) = -414.47901139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12302 total energy-change (2. order) :-0.1959075E+00 (-0.4696100E-02) number of electron 674.0000015 magnetization 2.6632512 augmentation part 199.9538610 magnetization 2.3713040 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.135071 electrons x Angstroem Tr[quadrupol] -14403.703348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000534 eV added-field ion interaction 6.075278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42331E+00 rms(broyden)= 0.42330E+00 rms(prec ) = 0.45076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1600 13.1277 2.7231 2.7231 2.1734 1.5051 1.5051 1.0081 1.0081 0.7135 0.7135 0.5862 0.5862 0.5976 0.5976 0.3988 0.3988 0.3927 0.3927 0.1241 0.3521 0.3043 0.2605 0.2605 0.2452 0.2019 0.1751 0.1822 0.1919 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.72692532 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399988.77563041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17201502 PAW double counting = 61802.72924594 -60180.28253895 entropy T*S EENTRO = 0.00838772 eigenvalues EBANDS = -2453.75383657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67137922 eV energy without entropy = -414.67976694 energy(sigma->0) = -414.67417513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10617 total energy-change (2. order) :-0.9068134E-01 (-0.8586390E-03) number of electron 674.0000015 magnetization 4.9981685 augmentation part 199.9533851 magnetization 4.7404427 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.089935 electrons x Angstroem Tr[quadrupol] -14403.911720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 2.435118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40091E+00 rms(broyden)= 0.40091E+00 rms(prec ) = 0.43712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2047 13.8099 2.9135 2.9135 1.9285 1.6821 1.6821 1.0361 1.0361 0.9192 0.9192 0.7168 0.7168 0.5924 0.5924 0.5649 0.5649 0.3918 0.3918 0.1241 0.3341 0.3341 0.2917 0.2601 0.2601 0.2460 0.2019 0.1919 0.1831 0.1752 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.08706285 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399992.59455158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06801665 PAW double counting = 61823.49120288 -60201.22613645 entropy T*S EENTRO = 0.00790890 eigenvalues EBANDS = -2446.09961653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76206056 eV energy without entropy = -414.76996947 energy(sigma->0) = -414.76469686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14497 total energy-change (2. order) :-0.7280316E+00 (-0.8982237E-02) number of electron 674.0000015 magnetization 4.6083658 augmentation part 199.9679941 magnetization 3.9499144 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.066331 electrons x Angstroem Tr[quadrupol] -14404.134344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction 1.202292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36780E+00 rms(broyden)= 0.36779E+00 rms(prec ) = 0.44953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 15.8869 2.8605 2.8605 1.9176 1.9176 1.5874 1.1422 1.1422 0.9169 0.9169 0.7155 0.7155 0.6027 0.6027 0.5077 0.5077 0.3912 0.3912 0.4168 0.4168 0.1241 0.3008 0.2846 0.2598 0.2598 0.2457 0.2019 0.1919 0.1830 0.1752 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85434474 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399992.13160516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19701438 PAW double counting = 61908.33843719 -60286.82613146 entropy T*S EENTRO = 0.00541813 eigenvalues EBANDS = -2444.43162270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49009217 eV energy without entropy = -415.49551030 energy(sigma->0) = -415.49189821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13323 total energy-change (2. order) :-0.1935528E+00 (-0.5133379E-02) number of electron 674.0000015 magnetization 2.0233261 augmentation part 200.0028347 magnetization 1.4093495 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.029998 electrons x Angstroem Tr[quadrupol] -14404.716609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.617746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28611E+00 rms(broyden)= 0.28611E+00 rms(prec ) = 0.34280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 18.9952 2.5999 2.5999 2.1097 2.1097 1.5753 1.2309 1.2309 0.9043 0.9043 0.7145 0.7145 0.6989 0.6989 0.6438 0.4978 0.4978 0.3913 0.3913 0.3812 0.1241 0.3389 0.3028 0.2614 0.2614 0.2462 0.2534 0.2019 0.1919 0.1831 0.1752 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.26990033 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399990.87571333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77624754 PAW double counting = 61939.38391952 -60318.38470168 entropy T*S EENTRO = 0.00312577 eigenvalues EBANDS = -2445.36047587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68364501 eV energy without entropy = -415.68677077 energy(sigma->0) = -415.68468693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12705 total energy-change (2. order) :-0.1791453E+00 (-0.3866079E-02) number of electron 674.0000015 magnetization 1.2265872 augmentation part 200.0341844 magnetization 1.0829866 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.112477 electrons x Angstroem Tr[quadrupol] -14405.479956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000370 eV added-field ion interaction -3.716648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18581E+00 rms(broyden)= 0.18580E+00 rms(prec ) = 0.19906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 20.5759 2.5275 2.5275 2.1919 2.1919 1.6669 1.3054 1.3054 0.9196 0.9196 0.7153 0.7153 0.7006 0.7006 0.6208 0.4942 0.4942 0.3914 0.3914 0.3963 0.3919 0.1241 0.3305 0.2960 0.2593 0.2593 0.2471 0.2396 0.2019 0.1919 0.1831 0.1752 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93516335 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399991.71682660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40355387 PAW double counting = 61925.52421222 -60304.73029163 entropy T*S EENTRO = 0.00496888 eigenvalues EBANDS = -2438.78762312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86279033 eV energy without entropy = -415.86775921 energy(sigma->0) = -415.86444662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10866 total energy-change (2. order) :-0.2198125E+00 (-0.9792506E-03) number of electron 674.0000015 magnetization 1.2382554 augmentation part 200.0441346 magnetization 1.2416445 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.135604 electrons x Angstroem Tr[quadrupol] -14405.709821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction -2.862484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16628E+00 rms(broyden)= 0.16628E+00 rms(prec ) = 0.17805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3447 20.9949 2.5206 2.5206 2.2246 2.2246 1.6866 1.3484 1.3484 0.9138 0.9138 0.7157 0.7157 0.7074 0.7074 0.5462 0.5079 0.5079 0.4547 0.4547 0.3916 0.3916 0.3567 0.1241 0.2989 0.2616 0.2586 0.2586 0.2451 0.1919 0.2019 0.1992 0.1831 0.1752 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.78915906 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399990.23182071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12556547 PAW double counting = 61921.28129699 -60300.51275502 entropy T*S EENTRO = 0.00455570 eigenvalues EBANDS = -2441.04265699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08260279 eV energy without entropy = -416.08715849 energy(sigma->0) = -416.08412136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) :-0.9199978E-01 (-0.3541136E-03) number of electron 674.0000015 magnetization 1.3801321 augmentation part 200.0473821 magnetization 1.3756605 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.119838 electrons x Angstroem Tr[quadrupol] -14405.648291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction -1.814575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14818E+00 rms(broyden)= 0.14818E+00 rms(prec ) = 0.15984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 21.3385 2.4950 2.4950 2.3198 2.3198 1.6234 1.4262 1.4262 0.8508 0.8508 0.8236 0.8236 0.7167 0.7167 0.6375 0.6375 0.5739 0.4911 0.4911 0.3912 0.3912 0.3696 0.1241 0.3126 0.3000 0.2600 0.2600 0.2455 0.2431 0.2019 0.1919 0.1831 0.1752 0.1657 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83718574 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399986.88870404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00355736 PAW double counting = 61924.98094468 -60304.23332599 entropy T*S EENTRO = 0.00458163 eigenvalues EBANDS = -2445.38289466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17460257 eV energy without entropy = -416.17918420 energy(sigma->0) = -416.17612978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10977 total energy-change (2. order) :-0.1655184E+00 (-0.6103561E-03) number of electron 674.0000015 magnetization 1.1613067 augmentation part 200.0621384 magnetization 1.1261373 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.075782 electrons x Angstroem Tr[quadrupol] -14405.292990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction -3.408547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14419E+00 rms(broyden)= 0.14419E+00 rms(prec ) = 0.16768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 21.7556 2.4668 2.4668 2.4850 2.4850 1.6354 1.3929 1.3929 1.0049 1.0049 0.8473 0.8473 0.7150 0.7150 0.6533 0.6533 0.6071 0.4855 0.4855 0.3912 0.3912 0.3839 0.1241 0.3347 0.3123 0.2947 0.2599 0.2599 0.2467 0.2414 0.2019 0.1919 0.1831 0.1752 0.1670 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.24346555 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399976.34823341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76386464 PAW double counting = 61934.59708264 -60313.95264806 entropy T*S EENTRO = 0.00394522 eigenvalues EBANDS = -2454.15165032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34012102 eV energy without entropy = -416.34406624 energy(sigma->0) = -416.34143609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11312 total energy-change (2. order) :-0.8090149E-01 (-0.6871778E-03) number of electron 674.0000015 magnetization 1.4195817 augmentation part 200.0850088 magnetization 1.4175213 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.050281 electrons x Angstroem Tr[quadrupol] -14404.869205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -2.861638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11828E+00 rms(broyden)= 0.11828E+00 rms(prec ) = 0.13889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 21.7578 2.4698 2.4698 2.6052 2.6052 1.7996 1.4647 1.4647 1.0625 1.0625 0.8887 0.8887 0.7146 0.7146 0.6568 0.6568 0.5986 0.5297 0.4938 0.4938 0.3914 0.3914 0.1241 0.3634 0.3367 0.2998 0.2843 0.2600 0.2600 0.2460 0.2391 0.2019 0.1919 0.1831 0.1752 0.1670 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.79046869 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399960.95546022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57088709 PAW double counting = 61940.49907522 -60319.97316157 entropy T*S EENTRO = 0.00356620 eigenvalues EBANDS = -2469.86045064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42102251 eV energy without entropy = -416.42458871 energy(sigma->0) = -416.42221124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11504 total energy-change (2. order) :-0.1455305E+00 (-0.6765955E-03) number of electron 674.0000015 magnetization 1.8056142 augmentation part 200.1046057 magnetization 1.7246137 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.008552 electrons x Angstroem Tr[quadrupol] -14404.078841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.512206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87994E-01 rms(broyden)= 0.87993E-01 rms(prec ) = 0.99575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 21.6899 2.7724 2.7724 2.4650 2.4650 2.0532 1.5550 1.5550 1.0831 1.0831 0.8943 0.8943 0.7148 0.7148 0.6618 0.6618 0.5877 0.5877 0.5238 0.5238 0.3913 0.3913 0.4219 0.3641 0.1241 0.3083 0.2997 0.2722 0.2599 0.2599 0.2460 0.2388 0.2019 0.1919 0.1831 0.1752 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13997312 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399939.24522090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32942301 PAW double counting = 61946.05622584 -60325.58771520 entropy T*S EENTRO = 0.00323126 eigenvalues EBANDS = -2493.76652287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56655303 eV energy without entropy = -416.56978430 energy(sigma->0) = -416.56763012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12272 total energy-change (2. order) :-0.2119943E+00 (-0.1155951E-02) number of electron 674.0000015 magnetization 1.3765516 augmentation part 200.1303951 magnetization 1.1671542 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.072234 electrons x Angstroem Tr[quadrupol] -14402.737809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction 4.111047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63897E-01 rms(broyden)= 0.63894E-01 rms(prec ) = 0.67591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 21.9929 2.9856 2.9856 2.4747 2.4747 1.9252 1.6504 1.6504 1.1431 1.1431 0.8578 0.8578 0.7150 0.7150 0.7734 0.7734 0.6528 0.6528 0.5745 0.4928 0.4928 0.3913 0.3913 0.3731 0.1241 0.3371 0.3153 0.2975 0.2669 0.2601 0.2601 0.2461 0.2386 0.2019 0.1919 0.1831 0.1752 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.76307539 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399904.73610660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99954054 PAW double counting = 61952.90068974 -60332.47510780 entropy T*S EENTRO = 0.00287910 eigenvalues EBANDS = -2532.73757041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77854734 eV energy without entropy = -416.78142643 energy(sigma->0) = -416.77950704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11299 total energy-change (2. order) :-0.1169104E+00 (-0.4978845E-03) number of electron 674.0000015 magnetization 0.7414386 augmentation part 200.1466718 magnetization 0.5854618 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.123451 electrons x Angstroem Tr[quadrupol] -14401.977202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000446 eV added-field ion interaction 6.289278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53630E-01 rms(broyden)= 0.53629E-01 rms(prec ) = 0.61518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 22.2931 3.8069 2.8501 2.4882 2.4882 1.9885 1.9885 1.4466 1.2719 1.2719 0.8635 0.8635 0.7150 0.7150 0.8194 0.8194 0.6490 0.6490 0.5537 0.4970 0.4970 0.3913 0.3913 0.4439 0.1241 0.3597 0.3285 0.2996 0.2996 0.2599 0.2599 0.2589 0.2460 0.2384 0.2019 0.1919 0.1831 0.1752 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.94101290 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399885.06232071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82700012 PAW double counting = 61953.13573641 -60332.72520037 entropy T*S EENTRO = 0.00280623 eigenvalues EBANDS = -2554.51854503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89545773 eV energy without entropy = -416.89826397 energy(sigma->0) = -416.89639314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11845 total energy-change (2. order) :-0.5877355E-01 (-0.7477769E-03) number of electron 674.0000015 magnetization 0.8617474 augmentation part 200.1667545 magnetization 0.7959196 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.186173 electrons x Angstroem Tr[quadrupol] -14400.938456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001014 eV added-field ion interaction 8.373742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43232E-01 rms(broyden)= 0.43230E-01 rms(prec ) = 0.53704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 22.2617 5.2670 2.4846 2.4846 2.6052 2.2971 2.2971 1.3349 1.3349 1.2488 0.8594 0.8594 0.7149 0.7149 0.8098 0.8098 0.6632 0.6632 0.6556 0.6556 0.4962 0.4962 0.3913 0.3913 0.3826 0.1241 0.3537 0.3179 0.2978 0.2778 0.2599 0.2599 0.2457 0.2480 0.2380 0.2019 0.1919 0.1831 0.1752 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.02490898 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399860.35874236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70617334 PAW double counting = 61955.88621343 -60335.51841318 entropy T*S EENTRO = 0.00289927 eigenvalues EBANDS = -2581.20132348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95423128 eV energy without entropy = -416.95713055 energy(sigma->0) = -416.95519771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12586 total energy-change (2. order) :-0.5344738E-01 (-0.1260196E-02) number of electron 674.0000015 magnetization 0.4302417 augmentation part 200.1860286 magnetization 0.3014123 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.275051 electrons x Angstroem Tr[quadrupol] -14399.157082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002213 eV added-field ion interaction 9.909345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40283E-01 rms(broyden)= 0.40280E-01 rms(prec ) = 0.42875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 22.7513 6.3559 2.4937 2.4937 2.5442 2.4746 2.4746 1.3996 1.3996 1.0860 1.0860 0.8641 0.8641 0.7150 0.7150 0.7446 0.7446 0.7330 0.6501 0.6501 0.5300 0.4934 0.4934 0.3914 0.3914 0.3599 0.3599 0.1241 0.3124 0.2987 0.2747 0.2600 0.2600 0.2460 0.2438 0.2380 0.2019 0.1919 0.1831 0.1752 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.55931246 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399824.24681151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57590338 PAW double counting = 61968.49872267 -60348.21738811 entropy T*S EENTRO = 0.00240785 eigenvalues EBANDS = -2618.68387811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00767866 eV energy without entropy = -417.01008651 energy(sigma->0) = -417.00848128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11550 total energy-change (2. order) :-0.2420956E-01 (-0.5822515E-03) number of electron 674.0000015 magnetization -0.1545682 augmentation part 200.1897626 magnetization -0.2094087 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.309596 electrons x Angstroem Tr[quadrupol] -14398.182729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002804 eV added-field ion interaction 7.459028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35381E-01 rms(broyden)= 0.35380E-01 rms(prec ) = 0.38922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 23.2175 7.0659 2.4944 2.4944 2.5536 2.5536 2.5167 1.4211 1.4211 1.2316 1.2316 0.8676 0.8676 0.7150 0.7150 0.7740 0.7740 0.7013 0.6420 0.6420 0.6200 0.5018 0.5018 0.3913 0.3913 0.3914 0.1241 0.3612 0.3428 0.3152 0.2987 0.2738 0.2600 0.2600 0.2462 0.2439 0.2379 0.2019 0.1919 0.1831 0.1752 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.10840502 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399807.45985600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53134946 PAW double counting = 61971.34338999 -60351.07302941 entropy T*S EENTRO = 0.00233823 eigenvalues EBANDS = -2632.98853823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03188823 eV energy without entropy = -417.03422646 energy(sigma->0) = -417.03266764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11201 total energy-change (2. order) :-0.5872394E-01 (-0.3971060E-03) number of electron 674.0000015 magnetization -0.1645808 augmentation part 200.1855196 magnetization -0.0997641 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.305319 electrons x Angstroem Tr[quadrupol] -14398.617234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002727 eV added-field ion interaction 21.020410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29749E-01 rms(broyden)= 0.29749E-01 rms(prec ) = 0.31372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 23.1245 7.9415 2.4911 2.4911 2.6226 2.6226 2.1645 1.6006 1.6006 1.3636 1.3636 0.8723 0.8723 0.7150 0.7150 0.8695 0.8695 0.6515 0.6515 0.6278 0.6278 0.6166 0.4972 0.4972 0.3913 0.3913 0.1241 0.3643 0.3621 0.3269 0.3075 0.2974 0.2731 0.2600 0.2600 0.2461 0.2434 0.2380 0.2019 0.1919 0.1831 0.1752 0.1670 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.66986415 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399803.01940033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47499042 PAW double counting = 61970.52428799 -60350.24150581 entropy T*S EENTRO = 0.00235303 eigenvalues EBANDS = -2651.00525433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09061217 eV energy without entropy = -417.09296520 energy(sigma->0) = -417.09139651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11153 total energy-change (2. order) :-0.7085195E-01 (-0.2468250E-03) number of electron 674.0000015 magnetization -0.0870305 augmentation part 200.1798377 magnetization -0.0197108 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.308520 electrons x Angstroem Tr[quadrupol] -14398.046820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002785 eV added-field ion interaction 13.876686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23444E-01 rms(broyden)= 0.23443E-01 rms(prec ) = 0.25088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4535 23.0129 7.2355 2.3368 2.3368 2.6200 2.1811 1.9467 1.9467 1.1771 1.1771 0.8317 0.8317 0.7060 0.7060 0.7397 0.6924 0.5942 0.5942 0.5722 0.5722 0.4605 0.4605 0.3693 0.3600 0.1435 0.3162 0.1684 0.1651 0.1747 0.1824 0.1955 0.2053 0.3054 0.2973 0.2728 0.2625 0.2625 0.2466 0.2431 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.52608273 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399799.66693094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40343694 PAW double counting = 61972.33984650 -60352.05398697 entropy T*S EENTRO = 0.00225584 eigenvalues EBANDS = -2647.21622094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16146412 eV energy without entropy = -417.16371996 energy(sigma->0) = -417.16221607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.2459818E-01 (-0.1905999E-03) number of electron 674.0000015 magnetization 0.0135258 augmentation part 200.1664507 magnetization 0.0666322 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.281281 electrons x Angstroem Tr[quadrupol] -14398.657349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002315 eV added-field ion interaction 22.722405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16374E-01 rms(broyden)= 0.16372E-01 rms(prec ) = 0.19250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 22.7906 8.1661 2.3433 2.3433 2.7798 2.1261 2.1261 1.6014 1.2653 1.2653 1.0335 0.8132 0.8132 0.7528 0.7528 0.7024 0.5868 0.5868 0.5750 0.5333 0.5333 0.5066 0.3725 0.3725 0.1450 0.3418 0.1685 0.1651 0.1746 0.1825 0.1955 0.2053 0.3085 0.3023 0.2872 0.2630 0.2630 0.2722 0.2382 0.2466 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.37227116 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399805.93899202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41535602 PAW double counting = 61964.96959299 -60344.59726767 entropy T*S EENTRO = 0.00240631 eigenvalues EBANDS = -2649.91348180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18606230 eV energy without entropy = -417.18846861 energy(sigma->0) = -417.18686440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10938 total energy-change (2. order) :-0.3044626E-01 (-0.8948483E-04) number of electron 674.0000015 magnetization -0.0036898 augmentation part 200.1613178 magnetization 0.0196202 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.271104 electrons x Angstroem Tr[quadrupol] -14398.776769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002150 eV added-field ion interaction 25.944637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18447E-01 rms(broyden)= 0.18446E-01 rms(prec ) = 0.25460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 22.8074 8.9223 2.3391 2.3391 2.8082 2.2292 2.2292 1.5833 1.5833 1.1435 1.1435 0.8181 0.8181 0.7513 0.7513 0.7006 0.5879 0.5879 0.6210 0.5410 0.5410 0.4964 0.4486 0.3638 0.3638 0.1448 0.3166 0.3166 0.1686 0.1651 0.1746 0.1825 0.1955 0.2053 0.2978 0.2847 0.2631 0.2631 0.2721 0.2466 0.2382 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.59466743 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399805.92948831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39099492 PAW double counting = 61964.49947794 -60344.11203242 entropy T*S EENTRO = 0.00238377 eigenvalues EBANDS = -2653.16656460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21650856 eV energy without entropy = -417.21889233 energy(sigma->0) = -417.21730315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10755 total energy-change (2. order) :-0.3391648E-01 (-0.4976905E-04) number of electron 674.0000015 magnetization -0.0493567 augmentation part 200.1596252 magnetization -0.0313002 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.268830 electrons x Angstroem Tr[quadrupol] -14398.324934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002114 eV added-field ion interaction 16.904028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12034E-01 rms(broyden)= 0.12033E-01 rms(prec ) = 0.16136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 22.9654 9.9700 2.3314 2.3314 2.7811 2.3674 2.3674 1.7305 1.7305 1.1830 1.1830 0.8284 0.8284 0.7336 0.7336 0.7649 0.7268 0.5856 0.5856 0.5823 0.5449 0.5449 0.4899 0.3762 0.3762 0.1419 0.3444 0.3197 0.1684 0.1651 0.1747 0.1824 0.1951 0.2044 0.3049 0.2967 0.2726 0.2668 0.2668 0.2382 0.2430 0.2464 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.55409433 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399806.31229590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35838170 PAW double counting = 61963.44058996 -60343.04713749 entropy T*S EENTRO = 0.00237599 eigenvalues EBANDS = -2643.75048634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25042504 eV energy without entropy = -417.25280102 energy(sigma->0) = -417.25121703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11279 total energy-change (2. order) :-0.5329890E-01 (-0.6000941E-04) number of electron 674.0000015 magnetization -0.0107893 augmentation part 200.1604855 magnetization 0.0094872 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.254855 electrons x Angstroem Tr[quadrupol] -14398.134785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001900 eV added-field ion interaction 12.223342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13006E-01 rms(broyden)= 0.13006E-01 rms(prec ) = 0.17883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 22.8918 10.7423 2.3309 2.3309 2.7482 2.5402 2.5402 1.7655 1.7655 1.1832 1.1832 1.0756 0.8398 0.8398 0.7343 0.7343 0.7497 0.5845 0.5845 0.5947 0.5947 0.5537 0.5537 0.4698 0.1393 0.3753 0.3753 0.3449 0.1653 0.1683 0.1748 0.1825 0.1942 0.2041 0.3137 0.3060 0.2954 0.2727 0.2628 0.2628 0.2383 0.2432 0.2483 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.87362278 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399806.58218064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30063648 PAW double counting = 61961.66407835 -60341.27309823 entropy T*S EENTRO = 0.00245483 eigenvalues EBANDS = -2638.79329022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30372394 eV energy without entropy = -417.30617877 energy(sigma->0) = -417.30454221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11025 total energy-change (2. order) :-0.2455720E-01 (-0.3114614E-04) number of electron 674.0000015 magnetization 0.0310189 augmentation part 200.1610272 magnetization 0.0405248 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.243277 electrons x Angstroem Tr[quadrupol] -14398.092942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001731 eV added-field ion interaction 10.216344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11804E-01 rms(broyden)= 0.11804E-01 rms(prec ) = 0.16761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 16.1232 8.3398 2.4455 2.4455 2.5882 2.2153 2.2153 1.8973 1.2329 0.9623 0.9623 0.7910 0.7910 0.7386 0.7386 0.7295 0.6489 0.6489 0.5074 0.5074 0.4757 0.0965 0.3919 0.3729 0.3602 0.3403 0.1652 0.1668 0.1748 0.1835 0.2014 0.2133 0.3193 0.3066 0.2944 0.2736 0.2521 0.2500 0.2380 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.86679381 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399807.68826685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27652091 PAW double counting = 61961.16760039 -60340.78227206 entropy T*S EENTRO = 0.00247706 eigenvalues EBANDS = -2635.67518712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32828114 eV energy without entropy = -417.33075820 energy(sigma->0) = -417.32910683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) : 0.3329165E-03 (-0.9570520E-05) number of electron 674.0000015 magnetization -0.0213376 augmentation part 200.1607921 magnetization -0.0199578 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.236666 electrons x Angstroem Tr[quadrupol] -14398.136906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001639 eV added-field ion interaction 9.232584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87385E-02 rms(broyden)= 0.87383E-02 rms(prec ) = 0.12283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 16.4768 8.6463 2.4069 2.4069 2.5457 2.3658 2.3658 2.0642 1.4010 0.9820 0.9820 0.8053 0.8053 0.7427 0.7427 0.6733 0.6733 0.6497 0.5913 0.5144 0.5144 0.4820 0.1023 0.3877 0.3632 0.3523 0.1650 0.1668 0.1748 0.1835 0.2006 0.2099 0.3315 0.3170 0.3059 0.2924 0.2733 0.2380 0.2529 0.2492 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.88312597 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399809.69375291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28408589 PAW double counting = 61961.86477803 -60341.48658528 entropy T*S EENTRO = 0.00248939 eigenvalues EBANDS = -2632.68614203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32794822 eV energy without entropy = -417.33043761 energy(sigma->0) = -417.32877802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9218 total energy-change (2. order) :-0.5697005E-02 (-0.8289213E-05) number of electron 674.0000015 magnetization -0.0207282 augmentation part 200.1608594 magnetization -0.0113042 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.231009 electrons x Angstroem Tr[quadrupol] -14398.153990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001561 eV added-field ion interaction 8.322631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54590E-02 rms(broyden)= 0.54588E-02 rms(prec ) = 0.76461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 16.5414 8.9399 2.4079 2.4079 2.7734 2.7734 2.1834 2.1834 1.4074 1.0269 1.0269 0.8097 0.8097 0.7760 0.7760 0.7421 0.7421 0.6421 0.6421 0.5128 0.5128 0.4688 0.0996 0.4120 0.3735 0.3700 0.3389 0.1650 0.1668 0.1748 0.1833 0.2010 0.2056 0.3213 0.3059 0.2968 0.2781 0.2736 0.2380 0.2528 0.2499 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.97325110 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399810.76042350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28102774 PAW double counting = 61961.62780663 -60341.25216331 entropy T*S EENTRO = 0.00243663 eigenvalues EBANDS = -2630.70963324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33364523 eV energy without entropy = -417.33608185 energy(sigma->0) = -417.33445744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8733 total energy-change (2. order) :-0.2317449E-02 (-0.6066514E-05) number of electron 674.0000015 magnetization 0.0026076 augmentation part 200.1605722 magnetization 0.0108298 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.224172 electrons x Angstroem Tr[quadrupol] -14398.246175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001470 eV added-field ion interaction 8.076323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24002E-02 rms(broyden)= 0.23995E-02 rms(prec ) = 0.25210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 16.6040 9.6282 2.3964 2.3964 2.8811 2.8811 2.2031 2.2031 1.4438 0.8379 0.8379 1.0120 1.0120 0.8783 0.8783 0.8004 0.8004 0.6858 0.6858 0.5203 0.5203 0.4926 0.4926 0.0812 0.3946 0.3621 0.3621 0.1650 0.1668 0.1747 0.1832 0.3374 0.3200 0.2052 0.2017 0.3049 0.2940 0.2622 0.2379 0.2432 0.2519 0.2500 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72703414 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399812.69761150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28230344 PAW double counting = 61961.68587810 -60341.31359385 entropy T*S EENTRO = 0.00248356 eigenvalues EBANDS = -2628.52650928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33596268 eV energy without entropy = -417.33844624 energy(sigma->0) = -417.33679053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8067 total energy-change (2. order) :-0.1504217E-02 (-0.4005921E-05) number of electron 674.0000015 magnetization 0.0220341 augmentation part 200.1605967 magnetization 0.0242790 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.221004 electrons x Angstroem Tr[quadrupol] -14398.278510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001429 eV added-field ion interaction 7.962173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23607E-02 rms(broyden)= 0.23604E-02 rms(prec ) = 0.26622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 17.0050 10.4843 2.9338 2.9338 2.3243 2.3243 2.2405 2.2405 1.5841 1.0864 1.0424 1.0424 0.8474 0.8474 0.9364 0.7831 0.7831 0.7063 0.7063 0.0744 0.5236 0.5236 0.4959 0.4959 0.4008 0.3714 0.3612 0.1650 0.1668 0.1746 0.1832 0.2046 0.2013 0.3390 0.3252 0.3200 0.3033 0.2949 0.2731 0.2614 0.2379 0.2432 0.2518 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.61292487 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399813.44461234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28220546 PAW double counting = 61961.36790643 -60340.99402970 entropy T*S EENTRO = 0.00248767 eigenvalues EBANDS = -2627.66840200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33746689 eV energy without entropy = -417.33995457 energy(sigma->0) = -417.33829612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7761 total energy-change (2. order) :-0.1057653E-02 (-0.3222472E-05) number of electron 674.0000015 magnetization 0.0267654 augmentation part 200.1606809 magnetization 0.0237634 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.219263 electrons x Angstroem Tr[quadrupol] -14398.252768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001406 eV added-field ion interaction 7.245267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14876E-02 rms(broyden)= 0.14873E-02 rms(prec ) = 0.15782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 13.4552 8.9924 3.1776 2.6172 2.0584 2.0584 1.9278 1.9278 1.7496 1.1559 0.8130 0.8130 0.8912 0.8912 0.8130 0.6438 0.4989 0.4989 0.5554 0.5554 0.5745 0.0745 0.3946 0.3846 0.3487 0.3429 0.1649 0.1668 0.1746 0.1829 0.3148 0.2983 0.2846 0.2747 0.2733 0.2324 0.2543 0.2480 0.2381 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.89604123 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399813.69576564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28181187 PAW double counting = 61961.03410862 -60340.65732767 entropy T*S EENTRO = 0.00246744 eigenvalues EBANDS = -2626.70391311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33852455 eV energy without entropy = -417.34099199 energy(sigma->0) = -417.33934703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6834 total energy-change (2. order) :-0.5235984E-03 (-0.1032401E-05) number of electron 674.0000015 magnetization 0.0125594 augmentation part 200.1605912 magnetization 0.0080766 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.217841 electrons x Angstroem Tr[quadrupol] -14398.266960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001388 eV added-field ion interaction 7.198275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14014E-02 rms(broyden)= 0.14011E-02 rms(prec ) = 0.15221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 13.5627 8.9194 3.3528 2.1204 2.1204 2.5880 2.0673 2.0673 1.7762 1.1672 0.8051 0.8051 0.9332 0.8532 0.8532 0.7225 0.6107 0.5743 0.5743 0.4949 0.4949 0.0766 0.4289 0.3925 0.3776 0.1649 0.1668 0.1746 0.1829 0.3487 0.3384 0.3156 0.2962 0.2846 0.2733 0.2648 0.2311 0.2382 0.2418 0.2485 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.84906801 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399814.03117865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28221555 PAW double counting = 61961.02738981 -60340.64978660 entropy T*S EENTRO = 0.00247974 eigenvalues EBANDS = -2626.32328871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33904814 eV energy without entropy = -417.34152789 energy(sigma->0) = -417.33987473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6601 total energy-change (2. order) :-0.4335381E-03 (-0.7340670E-06) number of electron 674.0000015 magnetization 0.0002568 augmentation part 200.1607360 magnetization -0.0015951 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.216390 electrons x Angstroem Tr[quadrupol] -14398.610414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction 13.606644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10387E-02 rms(broyden)= 0.10384E-02 rms(prec ) = 0.13082E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 13.8925 8.8982 3.4366 2.1394 2.1394 2.6356 2.2313 2.2313 1.7776 1.1516 1.1516 0.8077 0.8077 0.8820 0.8820 0.8463 0.5985 0.5985 0.6107 0.4993 0.4993 0.0766 0.4943 0.3991 0.3848 0.1649 0.1668 0.1746 0.3614 0.1829 0.3444 0.3245 0.3142 0.2950 0.2836 0.2266 0.2733 0.2380 0.2417 0.2483 0.2454 0.2604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.25745529 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399814.34229170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28233388 PAW double counting = 61960.98099296 -60340.60336909 entropy T*S EENTRO = 0.00246825 eigenvalues EBANDS = -2632.42112399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33948168 eV energy without entropy = -417.34194993 energy(sigma->0) = -417.34030443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6252 total energy-change (2. order) :-0.4311847E-03 (-0.5643962E-06) number of electron 674.0000015 magnetization -0.0037539 augmentation part 200.1607697 magnetization -0.0034402 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.215336 electrons x Angstroem Tr[quadrupol] -14398.781404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001357 eV added-field ion interaction 16.752754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96146E-03 rms(broyden)= 0.96114E-03 rms(prec ) = 0.12956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3128 14.7156 8.8839 3.9131 2.1165 2.1165 2.4256 2.4256 2.2774 1.7666 1.3190 1.3190 0.8072 0.8072 0.8771 0.8618 0.8618 0.6409 0.6409 0.5743 0.5743 0.4943 0.4943 0.0765 0.4052 0.3912 0.3719 0.1649 0.1668 0.1746 0.1830 0.3485 0.3281 0.3237 0.2259 0.2936 0.2979 0.2817 0.2727 0.2599 0.2377 0.2400 0.2483 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.40357827 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399814.51709622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28260975 PAW double counting = 61961.04052874 -60340.66293729 entropy T*S EENTRO = 0.00248148 eigenvalues EBANDS = -2635.39313030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33991287 eV energy without entropy = -417.34239435 energy(sigma->0) = -417.34074003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4604 total energy-change (2. order) :-0.3512173E-03 (-0.4413214E-06) number of electron 674.0000015 magnetization -0.0004431 augmentation part 200.1608032 magnetization 0.0007567 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.214233 electrons x Angstroem Tr[quadrupol] -14398.854722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001343 eV added-field ion interaction 17.945379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50118E-03 rms(broyden)= 0.50057E-03 rms(prec ) = 0.68548E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 14.6934 9.0103 4.0474 2.1304 2.1304 2.5503 2.5503 2.2011 1.7308 1.3993 1.3993 0.8087 0.8087 0.9007 0.8780 0.8780 0.7334 0.6312 0.6107 0.5746 0.5746 0.4978 0.4978 0.0767 0.3938 0.3938 0.3600 0.1649 0.1668 0.1746 0.1828 0.3462 0.3297 0.3199 0.2907 0.2964 0.2212 0.2738 0.2633 0.2557 0.2354 0.2478 0.2448 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.59621760 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399814.73873464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28261280 PAW double counting = 61961.05998020 -60340.68287849 entropy T*S EENTRO = 0.00247635 eigenvalues EBANDS = -2636.36399063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34026408 eV energy without entropy = -417.34274044 energy(sigma->0) = -417.34108954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4058 total energy-change (2. order) :-0.1391459E-03 (-0.1932795E-06) number of electron 674.0000015 magnetization 0.0017339 augmentation part 200.1607847 magnetization 0.0021132 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.213902 electrons x Angstroem Tr[quadrupol] -14398.858586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001339 eV added-field ion interaction 17.917631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24202E-03 rms(broyden)= 0.24077E-03 rms(prec ) = 0.31702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 9.7758 5.5215 3.9575 2.3547 2.2942 1.7000 1.7000 1.7001 1.4918 1.4918 0.7686 0.7686 1.0165 0.9323 0.9323 0.8934 0.7038 0.6302 0.6302 0.5978 0.0563 0.4763 0.4095 0.3781 0.1648 0.1668 0.1811 0.3489 0.3410 0.3287 0.3287 0.2999 0.2775 0.2729 0.2292 0.2517 0.2445 0.2445 0.2354 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.56847377 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399814.85194680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28280741 PAW double counting = 61961.08230140 -60340.70521294 entropy T*S EENTRO = 0.00248019 eigenvalues EBANDS = -2636.22335898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34040323 eV energy without entropy = -417.34288342 energy(sigma->0) = -417.34122996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3358 total energy-change (2. order) :-0.6803353E-04 (-0.9427787E-07) number of electron 674.0000015 magnetization -0.0006708 augmentation part 200.1607385 magnetization -0.0007766 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.213647 electrons x Angstroem Tr[quadrupol] -14398.861811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001335 eV added-field ion interaction 17.896278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20838E-03 rms(broyden)= 0.20695E-03 rms(prec ) = 0.24428E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1367 9.8526 5.3752 4.0937 2.5205 2.3508 1.7365 1.7365 1.8306 1.6940 1.2646 1.2646 0.7699 0.7699 0.9648 0.9648 0.9241 0.6675 0.6675 0.6519 0.0550 0.5922 0.5694 0.4277 0.4026 0.1648 0.1667 0.1811 0.3660 0.3400 0.3400 0.3229 0.3229 0.2993 0.2147 0.2738 0.2683 0.2261 0.2350 0.2486 0.2427 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.54712314 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399814.95445574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28304737 PAW double counting = 61961.10473854 -60340.72776587 entropy T*S EENTRO = 0.00247644 eigenvalues EBANDS = -2636.09968785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34047126 eV energy without entropy = -417.34294771 energy(sigma->0) = -417.34129675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3463 total energy-change (2. order) :-0.6645909E-04 (-0.7755134E-07) number of electron 674.0000015 magnetization -0.0003126 augmentation part 200.1607504 magnetization 0.0000585 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.213448 electrons x Angstroem Tr[quadrupol] -14398.831607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001333 eV added-field ion interaction 17.242728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15216E-03 rms(broyden)= 0.15021E-03 rms(prec ) = 0.17186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 9.8684 5.4316 4.2266 2.5959 2.4110 1.7360 1.7360 1.9162 1.6915 1.3170 1.3170 0.7751 0.7751 0.9541 0.9541 0.9340 0.7066 0.7066 0.0550 0.6251 0.5902 0.5902 0.4429 0.4025 0.3924 0.3743 0.1669 0.1648 0.1811 0.1971 0.3404 0.3283 0.3283 0.3163 0.2995 0.2262 0.2737 0.2668 0.2350 0.2486 0.2426 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.89357607 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399815.01766278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28306495 PAW double counting = 61961.06560625 -60340.68865942 entropy T*S EENTRO = 0.00247991 eigenvalues EBANDS = -2635.38299542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34053772 eV energy without entropy = -417.34301764 energy(sigma->0) = -417.34136436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2905 total energy-change (2. order) :-0.1934835E-04 (-0.3777326E-07) number of electron 674.0000015 magnetization -0.0009266 augmentation part 200.1607519 magnetization -0.0006471 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.213298 electrons x Angstroem Tr[quadrupol] -14398.801354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001331 eV added-field ion interaction 16.594201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91971E-04 rms(broyden)= 0.88703E-04 rms(prec ) = 0.10519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1388 10.0333 4.7859 4.7859 2.9583 2.4172 1.7591 1.7591 2.0415 1.7681 1.2678 1.2678 0.7741 0.7741 0.9729 0.9729 0.9750 0.7954 0.7954 0.6388 0.6388 0.5933 0.5787 0.0553 0.4223 0.4027 0.1648 0.1668 0.1810 0.1810 0.3677 0.3444 0.3328 0.3328 0.3278 0.3072 0.2245 0.2936 0.2736 0.2660 0.2350 0.2486 0.2421 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.24505103 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399815.07803354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28317926 PAW double counting = 61961.05023413 -60340.67335074 entropy T*S EENTRO = 0.00247904 eigenvalues EBANDS = -2634.67416896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34055707 eV energy without entropy = -417.34303611 energy(sigma->0) = -417.34138342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2810 total energy-change (2. order) :-0.2106029E-04 (-0.2102220E-07) number of electron 674.0000015 magnetization -0.0008045 augmentation part 200.1607598 magnetization -0.0004232 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.213238 electrons x Angstroem Tr[quadrupol] -14398.769133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001330 eV added-field ion interaction 15.953304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12626E-03 rms(broyden)= 0.12390E-03 rms(prec ) = 0.14722E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1442 10.1252 4.7699 4.7128 3.3046 2.4408 1.8335 1.8335 2.0451 1.7711 1.3014 1.3014 1.2629 0.9859 0.9859 0.7722 0.7722 0.8816 0.7273 0.7273 0.0544 0.5941 0.5941 0.6050 0.4691 0.4119 0.3984 0.1649 0.1666 0.1723 0.1807 0.3597 0.3449 0.3297 0.3297 0.3164 0.3006 0.2187 0.2740 0.2696 0.2643 0.2350 0.2486 0.2422 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.60415459 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399815.09079806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28313861 PAW double counting = 61961.02357330 -60340.64669159 entropy T*S EENTRO = 0.00248015 eigenvalues EBANDS = -2634.02048784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34057813 eV energy without entropy = -417.34305829 energy(sigma->0) = -417.34140485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2680 total energy-change (2. order) :-0.1038826E-04 (-0.1736982E-07) number of electron 674.0000015 magnetization -0.0008692 augmentation part 200.1607551 magnetization -0.0005854 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.213122 electrons x Angstroem Tr[quadrupol] -14398.769687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001329 eV added-field ion interaction 15.944676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10887E-03 rms(broyden)= 0.10613E-03 rms(prec ) = 0.14148E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 10.5109 7.7819 4.5558 3.2690 2.3817 1.9695 1.7890 1.7890 1.6330 1.1311 1.0205 1.0205 0.9038 0.7746 0.7746 0.6634 0.6634 0.5280 0.5280 0.5855 0.0443 0.5220 0.4171 0.3783 0.3783 0.1650 0.1660 0.1776 0.3360 0.3333 0.3155 0.3047 0.2970 0.2210 0.2739 0.2324 0.2636 0.2508 0.2449 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.59552834 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399815.11832225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28318929 PAW double counting = 61961.00289109 -60340.62598848 entropy T*S EENTRO = 0.00247915 eigenvalues EBANDS = -2633.98441838 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34058852 eV energy without entropy = -417.34306768 energy(sigma->0) = -417.34141491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2388 total energy-change (2. order) :-0.4591930E-05 (-0.1022344E-07) number of electron 674.0000015 magnetization -0.0008692 augmentation part 200.1607551 magnetization -0.0005854 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.213053 electrons x Angstroem Tr[quadrupol] -14398.738364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001328 eV added-field ion interaction 15.303830 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.95468335 Ewald energy TEWEN = 349984.55341940 -Hartree energ DENC = -399815.14868888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28325170 PAW double counting = 61960.98638961 -60340.60946808 entropy T*S EENTRO = 0.00247910 eigenvalues EBANDS = -2633.31329263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34059311 eV energy without entropy = -417.34307222 energy(sigma->0) = -417.34141948 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0165 2 -74.0153 3 -74.0175 4 -74.0138 5 -74.0107 6 -73.9959 7 -74.0140 8 -74.0107 9 -73.9974 10 -74.0115 11 -74.0143 12 -74.0128 13 -73.9969 14 -74.0108 15 -74.0109 16 -73.9953 17 -74.5240 18 -74.5165 19 -74.5246 20 -74.5084 21 -74.5223 22 -74.5092 23 -74.5180 24 -74.4883 25 -74.5229 26 -74.5254 27 -74.5103 28 -74.4949 29 -74.5377 30 -74.5328 31 -74.4909 32 -74.5336 33 -74.4913 34 -74.4843 35 -74.5052 36 -74.4955 37 -74.4927 38 -74.4981 39 -74.4989 40 -74.4925 41 -74.4928 42 -74.5013 43 -74.4988 44 -74.4980 45 -74.4961 46 -74.5021 47 -74.4980 48 -74.4904 49 -74.0308 50 -73.9658 51 -74.3018 52 -73.9736 53 -73.9678 54 -73.9880 55 -73.9624 56 -74.0035 57 -73.9672 58 -73.9677 59 -73.9840 60 -73.9977 61 -73.9969 62 -73.9817 63 -74.0041 64 -73.9964 65 -41.5024 66 -41.2968 67 -40.1201 68 -40.8207 69 -78.1421 70 -77.3352 71 -75.7200 72 -76.0269 73 -94.2432 E-fermi : -0.3279 XC(G=0): -5.1610 alpha+bet : -5.3611 Fermi energy: -0.3279051896 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0330 1.00000 2 -22.4101 1.00000 3 -21.6969 1.00000 4 -20.2253 1.00000 5 -10.4852 1.00000 6 -10.2162 1.00000 7 -9.9562 1.00000 8 -9.7349 1.00000 9 -8.5983 1.00000 10 -8.1260 1.00000 11 -8.1211 1.00000 12 -8.1204 1.00000 13 -8.1168 1.00000 14 -8.1100 1.00000 15 -8.1092 1.00000 16 -7.7283 1.00000 17 -7.4691 1.00000 18 -7.4221 1.00000 19 -7.2102 1.00000 20 -7.1860 1.00000 21 -7.1820 1.00000 22 -7.1179 1.00000 23 -7.0429 1.00000 24 -7.0395 1.00000 25 -7.0386 1.00000 26 -7.0287 1.00000 27 -7.0269 1.00000 28 -7.0258 1.00000 29 -7.0238 1.00000 30 -7.0225 1.00000 31 -6.8430 1.00000 32 -6.5810 1.00000 33 -6.5779 1.00000 34 -6.5695 1.00000 35 -6.2853 1.00000 36 -6.2791 1.00000 37 -6.2784 1.00000 38 -6.2756 1.00000 39 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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) -37.67540 E6 (eV) : -19.9056 E8 (eV) : -17.7698 % E8 : 47.17 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 385576.14386384815.47255************ -197.37634 345.87229 156.80014 Hartree395722.02038395126.15421************ -74.71927 228.69596 185.27400 E(xc) -2991.42047 -2992.16151 -3010.80949 -0.50352 0.44364 -0.18691 Local ************************799264.49048 244.54837 -567.07649 -352.44055 n-local 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-.181E+01 -.289E-04 -.144E-03 0.873E-03 ----------------------------------------------------------------------------------------------- -.147E+02 0.198E+01 0.346E+02 -.853E-13 -.568E-13 0.100E-10 0.147E+02 -.197E+01 -.344E+02 -.168E-03 -.409E-03 -.157E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08765 6.40140 29.04889 -0.007882 0.007703 -0.182565 9.70177 8.80179 29.04892 -0.001416 -0.004454 -0.184866 8.31593 6.40136 29.04904 0.005414 0.007745 -0.180960 6.93009 8.80172 29.04882 -0.002870 0.004514 -0.213919 12.47320 4.00088 29.04838 -0.008915 -0.003491 -0.171332 11.08712 1.60027 29.04843 -0.019365 -0.004276 -0.213168 9.70173 4.00105 29.04871 -0.002132 -0.002735 -0.211305 2.77227 1.60039 29.04846 -0.009615 0.001514 -0.174930 15.24527 8.80220 29.04868 -0.003180 0.020585 -0.206395 13.85937 6.40178 29.04854 -0.005063 0.013714 -0.172466 12.47351 8.80178 29.04863 0.000516 0.005038 -0.208445 5.54427 6.40165 29.04883 0.000433 0.012398 -0.172195 8.31631 1.60039 29.04856 0.015087 -0.005635 -0.212575 6.93037 4.00093 29.04878 0.008562 -0.000512 -0.173152 5.54453 1.60043 29.04854 0.006872 -0.004715 -0.172973 4.15843 4.00103 29.04817 -0.003929 0.002283 -0.193421 12.47321 7.20108 2.26706 -0.002923 -0.025214 0.132242 11.08772 4.80141 2.26699 0.015910 0.003891 0.124808 9.70171 7.20133 2.26770 0.003180 -0.008779 0.179153 2.77332 4.80024 2.26868 0.041751 -0.040312 0.243368 5.54381 0.00023 2.26695 -0.016391 -0.006079 0.127454 4.15787 2.40175 2.26833 -0.019161 0.039155 0.224893 2.77270 0.00026 2.26687 0.018224 0.001773 0.115333 1.38781 2.40135 2.26773 0.083594 0.039470 0.186285 8.31596 4.80153 2.26702 0.005933 0.009312 0.116132 6.93034 7.20135 2.26699 0.011645 -0.003689 0.123582 5.54297 4.80043 2.26844 -0.046982 -0.030789 0.202093 4.15822 7.20013 2.26761 -0.001839 -0.074603 0.153250 9.70194 2.39996 2.26692 0.021874 -0.023629 0.124227 8.31629 0.00059 2.26706 0.013016 0.007615 0.124385 6.92898 2.40109 2.26746 -0.060981 0.021704 0.146493 11.08722 0.00056 2.26701 0.003369 0.012100 0.111044 5.53442 3.19842 4.53380 0.008303 0.002574 0.047506 4.16039 5.58830 4.53979 0.003138 0.003822 0.054271 2.78554 3.20214 4.54734 -0.002641 -0.001608 0.050377 12.47421 5.59697 4.52164 0.001157 -0.003229 0.064173 6.93616 0.79654 4.51544 -0.000972 0.005821 0.060899 11.09196 7.99626 4.51966 0.006507 0.007267 0.052670 4.15970 0.79134 4.51912 0.000969 0.007564 0.064902 13.86456 7.99721 4.51473 0.001895 0.000556 0.060110 9.70335 5.59351 4.52317 0.000722 -0.009872 0.051493 8.32248 3.18941 4.50958 -0.008584 0.001745 0.064303 6.93444 5.60015 4.51610 -0.003308 -0.009351 0.064733 11.09259 3.19329 4.51508 -0.002317 -0.001513 0.063760 8.31649 7.99606 4.52116 -0.009200 0.006403 0.052726 1.38643 0.79752 4.51461 -0.000821 0.002908 0.058259 5.54265 8.00004 4.51267 -0.002653 -0.001682 0.060839 9.70427 0.79471 4.52615 0.001713 0.004434 0.050802 6.95831 3.98642 6.78340 -0.010370 0.007305 -0.006029 5.55741 1.56509 6.81255 -0.007339 0.017815 -0.004410 4.16081 3.98134 6.88241 0.009026 -0.004592 -0.129044 8.32379 1.58490 6.83307 -0.000454 0.004934 -0.014994 5.55998 6.40867 6.81131 -0.007327 -0.023639 0.003319 15.24908 8.79113 6.82641 0.003440 0.006701 -0.024536 13.85194 6.40485 6.81938 0.008535 -0.014143 -0.014059 12.47951 8.78771 6.82349 -0.003566 0.000237 -0.025923 2.76687 1.56628 6.81485 0.010021 0.017624 -0.006010 12.45540 3.99091 6.81913 0.018316 -0.002038 -0.015029 11.08999 1.58746 6.82576 -0.007002 -0.003731 -0.018516 9.70925 3.98804 6.82814 -0.007478 0.003474 -0.021346 9.70603 8.78244 6.82467 -0.005012 0.001202 -0.025456 8.32412 6.39107 6.83679 -0.006601 -0.007635 -0.001919 6.93356 8.78827 6.82295 0.002272 -0.002579 -0.027409 11.08772 6.39091 6.82725 -0.001293 -0.001789 -0.025924 7.21365 3.37966 9.61802 0.185158 -0.105885 -0.085339 7.21304 4.89403 9.24676 0.304916 0.305469 -0.502745 5.17743 4.13773 9.39337 -0.050822 0.029492 -0.087012 3.78296 4.89807 9.32173 -0.037991 0.028056 0.049159 6.76661 4.22969 9.81202 -0.678985 -0.141422 -1.448046 4.21868 4.04741 9.11735 -0.283123 -0.055745 0.024667 8.48206 4.47188 11.72666 -0.616882 0.478150 0.322461 6.43730 5.72331 12.52453 0.195062 0.460721 -0.438268 7.02752 4.54073 11.92700 0.950851 -0.985424 2.210506 ----------------------------------------------------------------------------------- total drift: 0.000481 0.000417 0.003693 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0159936775 eV energy without entropy= -455.0184727818 energy(sigma->0) = -455.01682005 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.797 2 0.376 0.217 7.203 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.796 6 0.376 0.216 7.206 7.798 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.216 7.206 7.798 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.216 7.206 7.798 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.216 7.204 7.797 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.277 7.197 7.842 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.194 7.832 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 0.366 0.274 7.199 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.366 0.273 7.199 7.838 49 0.378 0.223 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.616 0.352 2.118 66 1.151 0.637 0.352 2.140 67 1.142 0.721 0.338 2.200 68 1.168 0.623 0.350 2.141 69 0.148 0.645 0.000 0.793 70 0.147 0.640 0.000 0.787 71 0.154 0.623 0.000 0.778 72 0.155 0.623 0.000 0.778 73 0.526 0.689 0.111 1.326 -------------------------------------------------- tot 29.47 21.54 462.36 513.37 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 -0.000 -0.000 2 0.000 -0.000 -0.000 -0.000 3 0.000 -0.000 -0.000 -0.000 4 0.000 -0.000 -0.000 -0.000 5 0.000 -0.000 -0.000 -0.000 6 0.000 -0.000 -0.000 -0.000 7 0.000 -0.000 -0.000 -0.000 8 0.000 -0.000 -0.000 -0.000 9 0.000 -0.000 -0.000 -0.000 10 0.000 -0.000 -0.000 -0.000 11 0.000 -0.000 -0.000 -0.000 12 0.000 -0.000 -0.000 -0.000 13 0.000 -0.000 -0.000 -0.000 14 0.000 -0.000 -0.000 -0.000 15 0.000 -0.000 -0.000 -0.000 16 0.000 -0.000 0.000 0.000 17 0.000 -0.000 -0.000 -0.000 18 0.000 -0.000 -0.000 -0.000 19 0.000 -0.000 -0.000 -0.000 20 0.000 -0.000 -0.000 -0.000 21 0.000 -0.000 -0.000 -0.000 22 0.000 -0.000 -0.000 -0.000 23 0.000 -0.000 -0.000 -0.000 24 0.000 -0.000 -0.000 -0.000 25 0.000 -0.000 -0.000 -0.000 26 0.000 -0.000 -0.000 -0.000 27 0.000 -0.000 -0.000 -0.000 28 0.000 -0.000 -0.000 -0.000 29 0.000 -0.000 -0.000 -0.000 30 0.000 -0.000 -0.000 -0.000 31 0.000 -0.000 -0.000 -0.000 32 0.000 -0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 0.000 0.000 67 -0.000 0.000 -0.000 -0.000 68 -0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 -0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6089.735 User time (sec): 4796.361 System time (sec): 1293.374 Elapsed time (sec): 6093.454 Maximum memory used (kb): 214364. Average memory used (kb): N/A Minor page faults: 212153 Major page faults: 0 Voluntary context switches: 3499