vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 19:42:58 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 0.666 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.79 26 2.79 23 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.79 6 0.916 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 1.000- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.79 29 2.79 18 2.79 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.79 24 2.79 22 2.79 9 0.916 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79 28 2.79 10 0.916 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.79 21 2.79 17 2.79 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 2.79 28 2.79 27 2.79 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.79 14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.79 16 0.167 0.417 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 12 2.77 14 2.77 27 2.79 20 2.79 22 2.79 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.000 0.500 0.078- 36 2.76 22 2.77 24 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.76 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.79 2 2.79 4 2.79 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 32 2.78 29 2.78 8 2.79 35 2.79 5 2.79 6 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.79 3 2.79 7 2.79 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 2.78 3 2.79 12 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 25 2.77 26 2.78 16 2.79 14 2.79 12 2.79 28 0.000 0.749 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.78 9 2.79 13 2.79 11 2.79 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.79 13 2.79 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.79 9 2.79 4 2.79 33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 22 2.78 20 2.78 44 2.78 46 2.78 58 2.79 24 2.79 57 2.79 51 2.81 36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 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 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.81 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 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 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.63 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 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 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.82 45 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.477 0.353 0.330- 69 0.98 66 1.56 67 2.21 66 0.398 0.512 0.318- 69 0.99 65 1.56 67 2.20 49 2.63 67 0.252 0.432 0.323- 70 1.01 68 1.59 66 2.20 65 2.21 51 2.71 68 0.086 0.514 0.321- 70 0.98 67 1.59 51 2.64 69 0.390 0.440 0.336- 65 0.98 66 0.99 70 0.168 0.424 0.314- 68 0.98 67 1.01 71 0.532 0.466 0.405- 72 0.286 0.594 0.429- 73 0.403 0.470 0.413- 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 11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552 length of vectors 11.086899970 11.086899968 29.052410060 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666490400 0.666639740 0.999638620 0.416566560 0.916562410 0.999633090 0.416561790 0.666642450 0.999635190 0.166525570 0.916627740 0.999563360 0.916522580 0.416574520 0.999676900 0.916465060 0.166575220 0.999576870 0.666559820 0.416571530 0.999573450 0.166506740 0.166606610 0.999671480 0.916467080 0.916727390 0.999581420 0.916481370 0.666674860 0.999660770 0.666541550 0.916621230 0.999581400 0.166520130 0.666669060 0.999649900 0.666660170 0.166554260 0.999575510 0.416603310 0.416585590 0.999652310 0.416604700 0.166556680 0.999666770 0.166527810 0.416600050 0.999632060 0.749945120 0.749767230 0.078214580 0.749959900 0.499954890 0.078199660 0.499936870 0.749867140 0.078302700 0.000250190 0.499673670 0.078460980 0.499821520 0.999876090 0.078208020 0.249662760 0.250179300 0.078428900 0.249994450 0.999933700 0.078179920 0.000227350 0.250173980 0.078345790 0.499902020 0.499988150 0.078164550 0.249964480 0.749919450 0.078178320 0.249731280 0.499740450 0.078351630 0.000095450 0.749494840 0.078241600 0.750090830 0.249776600 0.078193720 0.749930740 0.999988650 0.078189620 0.499509490 0.250043440 0.078239040 0.999861960 0.000026350 0.078156890 0.332447100 0.333016420 0.156216470 0.084035270 0.582046570 0.156417010 0.084338150 0.333439960 0.156778300 0.833483000 0.582821990 0.155835840 0.583932890 0.082914340 0.155594590 0.583893190 0.832761360 0.155726180 0.333793380 0.082344390 0.155758790 0.833892720 0.832868570 0.155549470 0.583795890 0.582413790 0.155831570 0.584389090 0.332084190 0.155363030 0.333666680 0.583195320 0.155582250 0.834056760 0.332488620 0.155598800 0.333494120 0.832752880 0.155764610 0.083349300 0.083008960 0.155570460 0.083116150 0.833175930 0.155457580 0.833733530 0.082723190 0.155930590 0.419750940 0.415127980 0.233349500 0.419410270 0.163092670 0.234580000 0.167629940 0.414664950 0.236889930 0.667980670 0.165067900 0.235249150 0.167531360 0.667371850 0.234467690 0.917386470 0.915615120 0.234985820 0.915665130 0.667020730 0.234765880 0.667739790 0.915222930 0.234900400 0.167772800 0.163187720 0.234697160 0.915443140 0.415592370 0.234808190 0.917368880 0.165274880 0.234999670 0.667772320 0.415332560 0.235071240 0.417856460 0.914665560 0.234944030 0.417768140 0.665519710 0.235387600 0.167542740 0.915254160 0.234863640 0.667041130 0.665563790 0.235028070 0.477237630 0.352984760 0.329938310 0.397645590 0.511567340 0.317633110 0.251539350 0.432220810 0.322927510 0.085979600 0.513505680 0.320801900 0.390400400 0.440196260 0.335823230 0.167902710 0.423525600 0.313984060 0.532015060 0.466272100 0.404520050 0.285958070 0.593894300 0.428844130 0.402919300 0.470327900 0.413320540 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 11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552 length of vectors 11.086899970 11.086899968 29.052410060 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) 0.66649040 0.66663974 0.99963862 0.41656656 0.91656241 0.99963309 0.41656179 0.66664245 0.99963519 0.16652557 0.91662774 0.99956336 0.91652258 0.41657452 0.99967690 0.91646506 0.16657522 0.99957687 0.66655982 0.41657153 0.99957345 0.16650674 0.16660661 0.99967148 0.91646708 0.91672739 0.99958142 0.91648137 0.66667486 0.99966077 0.66654155 0.91662123 0.99958140 0.16652013 0.66666906 0.99964990 0.66666017 0.16655426 0.99957551 0.41660331 0.41658559 0.99965231 0.41660470 0.16655668 0.99966677 0.16652781 0.41660005 0.99963206 0.74994512 0.74976723 0.07821458 0.74995990 0.49995489 0.07819966 0.49993687 0.74986714 0.07830270 0.00025019 0.49967367 0.07846098 0.49982152 0.99987609 0.07820802 0.24966276 0.25017930 0.07842890 0.24999445 0.99993370 0.07817992 0.00022735 0.25017398 0.07834579 0.49990202 0.49998815 0.07816455 0.24996448 0.74991945 0.07817832 0.24973128 0.49974045 0.07835163 0.00009545 0.74949484 0.07824160 0.75009083 0.24977660 0.07819372 0.74993074 0.99998865 0.07818962 0.49950949 0.25004344 0.07823904 0.99986196 0.00002635 0.07815689 0.33244710 0.33301642 0.15621647 0.08403527 0.58204657 0.15641701 0.08433815 0.33343996 0.15677830 0.83348300 0.58282199 0.15583584 0.58393289 0.08291434 0.15559459 0.58389319 0.83276136 0.15572618 0.33379338 0.08234439 0.15575879 0.83389272 0.83286857 0.15554947 0.58379589 0.58241379 0.15583157 0.58438909 0.33208419 0.15536303 0.33366668 0.58319532 0.15558225 0.83405676 0.33248862 0.15559880 0.33349412 0.83275288 0.15576461 0.08334930 0.08300896 0.15557046 0.08311615 0.83317593 0.15545758 0.83373353 0.08272319 0.15593059 0.41975094 0.41512798 0.23334950 0.41941027 0.16309267 0.23458000 0.16762994 0.41466495 0.23688993 0.66798067 0.16506790 0.23524915 0.16753136 0.66737185 0.23446769 0.91738647 0.91561512 0.23498582 0.91566513 0.66702073 0.23476588 0.66773979 0.91522293 0.23490040 0.16777280 0.16318772 0.23469716 0.91544314 0.41559237 0.23480819 0.91736888 0.16527488 0.23499967 0.66777232 0.41533256 0.23507124 0.41785646 0.91466556 0.23494403 0.41776814 0.66551971 0.23538760 0.16754274 0.91525416 0.23486364 0.66704113 0.66556379 0.23502807 0.47723763 0.35298476 0.32993831 0.39764559 0.51156734 0.31763311 0.25153935 0.43222081 0.32292751 0.08597960 0.51350568 0.32080190 0.39040040 0.44019626 0.33582323 0.16790271 0.42352560 0.31398406 0.53201506 0.46627210 0.40452005 0.28595807 0.59389430 0.42884413 0.40291930 0.47032790 0.41332054 position of ions in cartesian coordinates (Angst): 11.08479644 6.40076615 29.04191110 9.69934965 8.80040792 29.04175044 8.31387797 6.40079217 29.04181145 6.92753235 8.80103519 29.03972462 12.47065418 3.99975568 29.04302323 11.08415784 1.59937814 29.04011711 9.69932548 3.99972697 29.04001775 2.76961898 1.59967954 29.04286576 15.24261126 8.80199198 29.04024930 13.85661601 6.40110336 29.04255461 12.47112342 8.80097268 29.04024872 5.54183860 6.40104767 29.04223881 8.31447983 1.59917689 29.04007760 6.92816060 3.99986197 29.04230883 5.54215326 1.59920013 29.04272893 4.15567871 4.00000081 29.04172052 12.47086366 7.19891782 2.27232205 11.08620531 4.80033539 2.27188859 9.69960104 7.19987711 2.27488215 2.77268982 4.79763525 2.27948056 11.08423428 9.60034730 2.27213147 4.15484248 2.40210581 2.27854856 8.31474590 9.60090045 2.27131509 1.38934755 2.40205473 2.27613402 8.31402299 4.80065474 2.27086856 6.92847214 7.20037937 2.27126861 5.53903190 4.79827644 2.27630368 4.15584539 7.19630246 2.27310705 9.70080609 2.39823927 2.27171602 13.85779415 9.60142805 2.27159690 6.92411505 2.40080135 2.27303267 11.08551560 0.00025300 2.27064602 5.53186761 3.19746949 4.53846494 4.15823667 5.58854170 4.54429111 2.78345637 3.20153612 4.55478746 12.47158719 5.59598692 4.52740673 6.93363704 0.79610511 4.52039783 11.08993633 7.99578904 4.52422084 4.15720582 0.79063271 4.52516824 13.86225042 7.99681842 4.51908699 9.70106834 5.59206757 4.52728267 8.31995548 3.18851865 4.51367046 6.93224318 5.59957146 4.52003933 11.09023790 3.19240180 4.52052014 8.31373988 7.99570761 4.52533732 1.38424137 0.79701360 4.51969680 5.54016953 7.99976954 4.51641736 9.70209211 0.79426977 4.53015944 6.95497787 3.98586667 6.77936536 5.55405577 1.56594031 6.81511435 4.15717078 3.98142087 6.88222339 8.32088052 1.58490555 6.83455477 5.55694589 6.40779553 6.81185148 15.24663864 8.79131248 6.82690440 13.84948375 6.40442424 6.82051461 12.47665678 8.78754685 6.82442274 2.76470321 1.56685294 6.81851813 12.45324203 3.99032553 6.82174382 11.08697004 1.58689288 6.82730678 9.70590018 3.98783095 6.82938606 9.70313554 8.78219524 6.82569030 8.32102880 6.39001214 6.83857708 6.93119524 8.78784671 6.82335478 11.08493786 6.39043538 6.82813187 7.24783922 3.38919624 9.58550308 7.24450484 4.91183276 9.22800736 5.18478605 4.14998411 9.38182244 3.79984027 4.93044380 9.32006835 6.76853613 4.22656069 9.75647419 4.20931353 4.06649673 9.12199366 8.48315381 4.47692883 11.75228237 6.46261186 5.70229811 12.45895552 7.07436516 4.51587075 12.00795781 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4221761E+04 (-0.2538601E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14406.283712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004234 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794992 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -400180.08494225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20376881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00032387 eigenvalues EBANDS = 2456.82415200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.76091740 eV energy without entropy = 4221.76059353 energy(sigma->0) = 4221.76080944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4326742E+04 (-0.3928081E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14406.283712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004234 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794992 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -400180.08494225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20376881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00237756 eigenvalues EBANDS = -1869.91505462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.98099065 eV energy without entropy = -104.97861309 energy(sigma->0) = -104.98019813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3216271E+03 (-0.3011804E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14406.283712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004234 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794992 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -400180.08494225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20376881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00772872 eigenvalues EBANDS = -2191.55230899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.60813874 eV energy without entropy = -426.61586746 energy(sigma->0) = -426.61071498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8507457E+01 (-0.8367319E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14406.283712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004234 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794992 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -400180.08494225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20376881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01623504 eigenvalues EBANDS = -2200.06827203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11559546 eV energy without entropy = -435.13183050 energy(sigma->0) = -435.12100714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.2801444E+00 (-0.2794918E+00) number of electron 674.0000014 magnetization 69.8831381 augmentation part 188.3762960 magnetization 53.6002792 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14406.283712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10167E+02 rms(broyden)= 0.10166E+02 rms(prec ) = 0.10240E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794992 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -400180.08494225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.20376881 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01624159 eigenvalues EBANDS = -2200.34842303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.39573991 eV energy without entropy = -435.41198150 energy(sigma->0) = -435.40115378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.4714399E+02 (-0.1082733E+02) number of electron 674.0000015 magnetization 66.9839641 augmentation part 199.5061214 magnetization 50.9854422 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.834601 electrons x Angstroem Tr[quadrupol] -14392.083787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020378 eV added-field ion interaction 17.587395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72616E+01 rms(broyden)= 0.72611E+01 rms(prec ) = 0.77565E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9253 0.9253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.21920054 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399327.31309394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.39931230 PAW double counting = 52244.50232246 -50536.66498258 entropy T*S EENTRO = 0.01742536 eigenvalues EBANDS = -2938.72967888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.25175340 eV energy without entropy = -388.26917876 energy(sigma->0) = -388.25756185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.4150866E+03 (-0.4565382E+02) number of electron 674.0000013 magnetization 65.3918607 augmentation part 181.7994540 magnetization 45.8550370 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.574404 electrons x Angstroem Tr[quadrupol] -14410.797563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.264492 eV added-field ion interaction -158.156820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14825E+02 rms(broyden)= 0.14824E+02 rms(prec ) = 0.19840E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6259 1.0942 0.1575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1194.23087234 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -400220.74513013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.51806158 PAW double counting = 56414.46838354 -54741.02111038 entropy T*S EENTRO = 0.00259038 eigenvalues EBANDS = -2242.10975676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -803.33834808 eV energy without entropy = -803.34093847 energy(sigma->0) = -803.33921154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10037 total energy-change (2. order) : 0.3032734E+03 (-0.1175181E+02) number of electron 674.0000015 magnetization 62.6361629 augmentation part 195.8389957 magnetization 50.3778075 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.275737 electrons x Angstroem Tr[quadrupol] -14409.867798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.151512 eV added-field ion interaction 68.326030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92023E+01 rms(broyden)= 0.92020E+01 rms(prec ) = 0.10418E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6410 1.4266 0.3335 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.82670221 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399941.32412156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.42913404 PAW double counting = 58467.63522848 -56819.26041354 entropy T*S EENTRO = -0.01790768 eigenvalues EBANDS = -2420.67129705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -500.06493376 eV energy without entropy = -500.04702608 energy(sigma->0) = -500.05896453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.8818700E+02 (-0.6947135E+01) number of electron 674.0000015 magnetization 60.2598457 augmentation part 200.7304257 magnetization 48.1797971 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.310493 electrons x Angstroem Tr[quadrupol] -14388.915674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002820 eV added-field ion interaction -6.542966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55365E+01 rms(broyden)= 0.55364E+01 rms(prec ) = 0.72444E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7104 1.6995 0.6275 0.3901 0.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.10639797 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399316.11252285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11028900 PAW double counting = 61198.40142916 -59578.93385392 entropy T*S EENTRO = -0.00049674 eigenvalues EBANDS = -2858.76692081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.87793684 eV energy without entropy = -411.87744010 energy(sigma->0) = -411.87777126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) : 0.1486161E+02 (-0.4393469E+01) number of electron 674.0000015 magnetization 58.5737920 augmentation part 199.9203267 magnetization 43.8126134 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.443632 electrons x Angstroem Tr[quadrupol] -14413.618329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.174693 eV added-field ion interaction -66.075982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45470E+01 rms(broyden)= 0.45464E+01 rms(prec ) = 0.64596E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6895 1.8571 0.6434 0.4341 0.3845 0.1286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.40150888 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399924.24573118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08764265 PAW double counting = 61633.29796698 -60006.36260792 entropy T*S EENTRO = -0.02443813 eigenvalues EBANDS = -2183.48840505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.01632242 eV energy without entropy = -396.99188429 energy(sigma->0) = -397.00817638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.9139619E+01 (-0.2407078E+01) number of electron 674.0000015 magnetization 56.8750202 augmentation part 199.4479761 magnetization 41.2416736 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.796545 electrons x Angstroem Tr[quadrupol] -14424.727849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018562 eV added-field ion interaction -26.291827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45525E+01 rms(broyden)= 0.45522E+01 rms(prec ) = 0.57515E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6718 2.1416 0.7184 0.4173 0.4173 0.1309 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.34179460 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -400151.58820124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.49924987 PAW double counting = 62157.37811493 -60532.14328158 entropy T*S EENTRO = -0.00786043 eigenvalues EBANDS = -1987.67426058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.87670309 eV energy without entropy = -387.86884266 energy(sigma->0) = -387.87408295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9961 total energy-change (2. order) : 0.1335528E+02 (-0.7532670E+00) number of electron 674.0000015 magnetization 55.9077637 augmentation part 200.4833108 magnetization 39.8307084 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.089754 electrons x Angstroem Tr[quadrupol] -14416.249397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction -3.498125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27938E+01 rms(broyden)= 0.27930E+01 rms(prec ) = 0.34928E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6371 2.0773 0.6196 0.6196 0.3802 0.3802 0.1298 0.2532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.15382276 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399958.89671696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92278478 PAW double counting = 62946.04652342 -61329.94375453 entropy T*S EENTRO = 0.00311675 eigenvalues EBANDS = -2179.12493704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.52141947 eV energy without entropy = -374.52453622 energy(sigma->0) = -374.52245839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) :-0.6174324E+00 (-0.3452159E+00) number of electron 674.0000015 magnetization 55.2551861 augmentation part 200.8295852 magnetization 39.3133575 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.176013 electrons x Angstroem Tr[quadrupol] -14411.303837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000906 eV added-field ion interaction 4.759392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23390E+01 rms(broyden)= 0.23389E+01 rms(prec ) = 0.29707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5971 2.0848 0.5157 0.5157 0.4333 0.4333 0.4429 0.1301 0.2215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.41066941 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399842.93701761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.32783780 PAW double counting = 62764.35195388 -61147.06374465 entropy T*S EENTRO = -0.00521730 eigenvalues EBANDS = -2303.54107478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.13885190 eV energy without entropy = -375.13363460 energy(sigma->0) = -375.13711280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10121 total energy-change (2. order) : 0.9254241E+00 (-0.1365003E+00) number of electron 674.0000015 magnetization 53.8775734 augmentation part 200.8793537 magnetization 37.8803786 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.222551 electrons x Angstroem Tr[quadrupol] -14408.379808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001449 eV added-field ion interaction 8.009830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15083E+01 rms(broyden)= 0.15082E+01 rms(prec ) = 0.17674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6255 2.1344 0.7673 0.7673 0.5870 0.4020 0.4020 0.1300 0.2424 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.66056485 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399778.75153120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.61543829 PAW double counting = 62753.29558252 -61135.91396225 entropy T*S EENTRO = -0.01130387 eigenvalues EBANDS = -2368.42595748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.21342779 eV energy without entropy = -374.20212393 energy(sigma->0) = -374.20965984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) :-0.3642861E+01 (-0.1377867E+00) number of electron 674.0000015 magnetization 51.8995378 augmentation part 201.0347571 magnetization 35.8976578 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.323630 electrons x Angstroem Tr[quadrupol] -14402.814994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003064 eV added-field ion interaction 11.647745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12806E+01 rms(broyden)= 0.12805E+01 rms(prec ) = 0.14421E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6336 2.1049 0.9357 0.9357 0.5284 0.5284 0.3643 0.3643 0.1300 0.2353 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.29686513 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399670.07139229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.37901780 PAW double counting = 62847.09042039 -61230.69518450 entropy T*S EENTRO = -0.00543751 eigenvalues EBANDS = -2480.16831879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.85628842 eV energy without entropy = -377.85085091 energy(sigma->0) = -377.85447592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10525 total energy-change (2. order) :-0.5270230E+01 (-0.1329312E+00) number of electron 674.0000015 magnetization 49.2383082 augmentation part 200.9576903 magnetization 33.9137172 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.485688 electrons x Angstroem Tr[quadrupol] -14401.023260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006901 eV added-field ion interaction 30.522357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13995E+01 rms(broyden)= 0.13995E+01 rms(prec ) = 0.17053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6524 1.8519 1.1573 1.1573 0.6796 0.6796 0.3741 0.3741 0.1300 0.3293 0.2499 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.16764031 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399631.61175884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.53744063 PAW double counting = 62811.51539610 -61193.57943541 entropy T*S EENTRO = -0.02031994 eigenvalues EBANDS = -2541.45322290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12651871 eV energy without entropy = -383.10619877 energy(sigma->0) = -383.11974539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11111 total energy-change (2. order) :-0.4510877E+01 (-0.1930455E+00) number of electron 674.0000015 magnetization 47.2995625 augmentation part 200.5713859 magnetization 32.3220685 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.626600 electrons x Angstroem Tr[quadrupol] -14401.318216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011486 eV added-field ion interaction 43.116847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99354E+00 rms(broyden)= 0.99351E+00 rms(prec ) = 0.11131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6607 1.7690 1.7690 0.9615 0.6837 0.6837 0.5436 0.3597 0.3597 0.1300 0.2549 0.2248 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.75754487 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399646.41558089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78726725 PAW double counting = 62683.96868518 -61062.73729822 entropy T*S EENTRO = 0.00067567 eigenvalues EBANDS = -2544.31643100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.63739579 eV energy without entropy = -387.63807146 energy(sigma->0) = -387.63762101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10357 total energy-change (2. order) :-0.2792800E+01 (-0.6616098E-01) number of electron 674.0000015 magnetization 44.9933968 augmentation part 200.4637999 magnetization 30.4486697 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.777796 electrons x Angstroem Tr[quadrupol] -14400.125809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017698 eV added-field ion interaction 32.634907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66708E+00 rms(broyden)= 0.66705E+00 rms(prec ) = 0.70050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6713 1.9229 1.9229 0.9189 0.6607 0.6607 0.6740 0.3784 0.3784 0.4091 0.1300 0.2408 0.2408 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.26939203 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399644.16349537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.67772055 PAW double counting = 62689.60197146 -61067.77144180 entropy T*S EENTRO = -0.00858411 eigenvalues EBANDS = -2537.35349986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.43019574 eV energy without entropy = -390.42161164 energy(sigma->0) = -390.42733437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) :-0.3447586E+01 (-0.5870503E-01) number of electron 674.0000015 magnetization 42.2429737 augmentation part 200.5014467 magnetization 28.4461861 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.878896 electrons x Angstroem Tr[quadrupol] -14398.427747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022598 eV added-field ion interaction 26.387715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66632E+00 rms(broyden)= 0.66631E+00 rms(prec ) = 0.73108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7004 2.0823 2.0823 0.8661 0.8661 0.7049 0.7049 0.6271 0.3756 0.3756 0.1300 0.3217 0.2470 0.2329 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.01730002 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399616.81416605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.17682521 PAW double counting = 62737.96993396 -61116.68954336 entropy T*S EENTRO = -0.01284735 eigenvalues EBANDS = -2558.84302555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.87778178 eV energy without entropy = -393.86493443 energy(sigma->0) = -393.87349933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11292 total energy-change (2. order) :-0.2788720E+01 (-0.7006847E-01) number of electron 674.0000015 magnetization 38.9495712 augmentation part 200.5210976 magnetization 26.1134308 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.915675 electrons x Angstroem Tr[quadrupol] -14398.369494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024529 eV added-field ion interaction 43.884143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70517E+00 rms(broyden)= 0.70516E+00 rms(prec ) = 0.80563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7268 2.2492 2.2492 1.0787 1.0787 0.6832 0.6832 0.5960 0.4451 0.3687 0.3687 0.1300 0.3097 0.2431 0.2299 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.51179805 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399599.31952872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.23616266 PAW double counting = 62735.66186961 -61114.65246957 entropy T*S EENTRO = -0.01393218 eigenvalues EBANDS = -2594.40814298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.66650179 eV energy without entropy = -396.65256961 energy(sigma->0) = -396.66185773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11795 total energy-change (2. order) :-0.3024863E+01 (-0.9757169E-01) number of electron 674.0000015 magnetization 35.5448192 augmentation part 200.4401773 magnetization 24.0094718 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.925703 electrons x Angstroem Tr[quadrupol] -14398.752562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025070 eV added-field ion interaction 47.126677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66028E+00 rms(broyden)= 0.66027E+00 rms(prec ) = 0.72985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7567 2.5026 2.5026 1.2383 1.2383 0.6650 0.6650 0.5972 0.5972 0.3702 0.3702 0.1300 0.3418 0.1895 0.2382 0.2360 0.2258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.75379115 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399603.01440030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.10146508 PAW double counting = 62686.44458215 -61065.19302834 entropy T*S EENTRO = -0.01449295 eigenvalues EBANDS = -2595.08702281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.69136467 eV energy without entropy = -399.67687173 energy(sigma->0) = -399.68653369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11966 total energy-change (2. order) :-0.3046553E+01 (-0.9233886E-01) number of electron 674.0000015 magnetization 29.7286254 augmentation part 200.3419812 magnetization 19.3906008 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.881057 electrons x Angstroem Tr[quadrupol] -14399.019306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022710 eV added-field ion interaction 42.225043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55849E+00 rms(broyden)= 0.55848E+00 rms(prec ) = 0.61331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 3.9296 2.3009 1.3374 1.3374 0.6674 0.6674 0.6841 0.6841 0.3719 0.3719 0.4295 0.1300 0.2992 0.2453 0.2327 0.1894 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.85451687 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399611.78016295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.85187295 PAW double counting = 62610.90586093 -60989.17486449 entropy T*S EENTRO = -0.01626634 eigenvalues EBANDS = -2582.69661605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.73791775 eV energy without entropy = -402.72165141 energy(sigma->0) = -402.73249564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12937 total energy-change (2. order) :-0.4637817E+01 (-0.2030380E+00) number of electron 674.0000015 magnetization 25.9393910 augmentation part 200.1337080 magnetization 17.8525778 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.733812 electrons x Angstroem Tr[quadrupol] -14399.679449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015753 eV added-field ion interaction 30.789425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63315E+00 rms(broyden)= 0.63314E+00 rms(prec ) = 0.74522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8557 4.6650 2.3698 1.3776 1.3776 0.6753 0.6753 0.7026 0.7026 0.5236 0.3717 0.3717 0.1300 0.3049 0.3049 0.2384 0.2340 0.1895 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.42585532 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399630.93565565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.50430974 PAW double counting = 62490.20863781 -60867.78833183 entropy T*S EENTRO = -0.02466180 eigenvalues EBANDS = -2554.08363007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.37573514 eV energy without entropy = -407.35107334 energy(sigma->0) = -407.36751454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12072 total energy-change (2. order) :-0.2208770E+01 (-0.8097215E-01) number of electron 674.0000015 magnetization 24.6780016 augmentation part 200.0180840 magnetization 18.4077056 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.565255 electrons x Angstroem Tr[quadrupol] -14400.811493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009347 eV added-field ion interaction 20.344064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71179E+00 rms(broyden)= 0.71178E+00 rms(prec ) = 0.86553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8115 4.6270 2.3493 1.3701 1.3701 0.6741 0.6741 0.7070 0.7070 0.5233 0.3717 0.3717 0.1300 0.3060 0.3060 0.2396 0.2335 0.1893 0.1901 0.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.98690099 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399653.39504137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.91850297 PAW double counting = 62407.31449628 -60784.56444174 entropy T*S EENTRO = -0.02128083 eigenvalues EBANDS = -2522.14138306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.58450541 eV energy without entropy = -409.56322458 energy(sigma->0) = -409.57741180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.1691116E+00 (-0.1037198E-01) number of electron 674.0000015 magnetization 24.5575516 augmentation part 199.9852579 magnetization 18.8544852 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.533813 electrons x Angstroem Tr[quadrupol] -14402.701088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008336 eV added-field ion interaction 41.510163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65400E+00 rms(broyden)= 0.65400E+00 rms(prec ) = 0.78330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7997 4.5990 2.3366 1.3634 1.3634 0.6757 0.6757 0.7163 0.7163 0.4788 0.5434 0.3715 0.3715 0.3128 0.3128 0.1300 0.2386 0.2341 0.1893 0.1827 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.15401033 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399664.94891725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.81136413 PAW double counting = 62373.87834748 -60751.00621251 entropy T*S EENTRO = -0.02049615 eigenvalues EBANDS = -2531.93945434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75361697 eV energy without entropy = -409.73312082 energy(sigma->0) = -409.74678492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.1357015E+00 (-0.1502428E-02) number of electron 674.0000015 magnetization 24.9775581 augmentation part 199.9830108 magnetization 19.3398932 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.554773 electrons x Angstroem Tr[quadrupol] -14403.383458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009004 eV added-field ion interaction 54.726717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63744E+00 rms(broyden)= 0.63744E+00 rms(prec ) = 0.75618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7798 4.6181 2.3335 1.3658 1.3658 0.6780 0.6771 0.6771 0.7142 0.7142 0.5502 0.3714 0.3714 0.3109 0.3109 0.1300 0.2384 0.2341 0.1893 0.1893 0.1684 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.36989736 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399665.91180868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66386586 PAW double counting = 62371.34145772 -60748.46982344 entropy T*S EENTRO = -0.02098394 eigenvalues EBANDS = -2544.17966474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88931852 eV energy without entropy = -409.86833458 energy(sigma->0) = -409.88232387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) : 0.1127706E+00 (-0.5662999E-03) number of electron 674.0000015 magnetization 25.9406422 augmentation part 199.9805966 magnetization 20.0689259 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.608022 electrons x Angstroem Tr[quadrupol] -14403.713818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010815 eV added-field ion interaction 67.235975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57657E+00 rms(broyden)= 0.57657E+00 rms(prec ) = 0.65974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7963 4.5840 2.3217 1.3532 1.3601 1.3601 0.6799 0.6799 0.7188 0.7188 0.5328 0.3725 0.3725 0.3374 0.3374 0.1300 0.3077 0.3077 0.2407 0.2326 0.1897 0.1910 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.87734342 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399665.72082695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.71344633 PAW double counting = 62382.26776433 -60759.39019971 entropy T*S EENTRO = -0.02451632 eigenvalues EBANDS = -2556.81730040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77654796 eV energy without entropy = -409.75203164 energy(sigma->0) = -409.76837586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11520 total energy-change (2. order) :-0.9342283E-02 (-0.2238436E-02) number of electron 674.0000015 magnetization 30.2307290 augmentation part 199.9816326 magnetization 23.7819175 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.605023 electrons x Angstroem Tr[quadrupol] -14402.464623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010709 eV added-field ion interaction 43.437263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53420E+00 rms(broyden)= 0.53420E+00 rms(prec ) = 0.59899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9099 4.6465 4.0210 2.2816 1.3280 1.3280 0.6897 0.6897 0.7633 0.7633 0.5625 0.5625 0.4787 0.3710 0.3710 0.1300 0.3211 0.3211 0.2478 0.2478 0.2307 0.1972 0.1891 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.07873808 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399665.51574014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69177346 PAW double counting = 62404.41325875 -60781.54457769 entropy T*S EENTRO = -0.02661450 eigenvalues EBANDS = -2533.20046954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.78589025 eV energy without entropy = -409.75927575 energy(sigma->0) = -409.77701875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16155 total energy-change (2. order) : 0.1326983E+01 (-0.4146959E-01) number of electron 674.0000015 magnetization 34.4285943 augmentation part 200.0101330 magnetization 25.6537446 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.804561 electrons x Angstroem Tr[quadrupol] -14400.813501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018937 eV added-field ion interaction 40.959423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43570E+00 rms(broyden)= 0.43568E+00 rms(prec ) = 0.44392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 7.0091 5.0641 2.3449 1.3609 1.3609 0.8174 0.8174 0.6806 0.6806 0.6188 0.6188 0.5203 0.3703 0.3703 0.3776 0.3776 0.1300 0.2991 0.2484 0.2389 0.2331 0.1893 0.1912 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.59266923 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399655.76052244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.03572805 PAW double counting = 62485.68885006 -60862.84906078 entropy T*S EENTRO = -0.01340465 eigenvalues EBANDS = -2540.47090824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.45890742 eV energy without entropy = -408.44550277 energy(sigma->0) = -408.45443920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15780 total energy-change (2. order) : 0.6741593E-01 (-0.2295387E-01) number of electron 674.0000015 magnetization 29.6190883 augmentation part 199.9770060 magnetization 19.4406522 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.953768 electrons x Angstroem Tr[quadrupol] -14399.737151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026613 eV added-field ion interaction 40.018377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64032E+00 rms(broyden)= 0.64031E+00 rms(prec ) = 0.73006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9301 5.6302 4.0673 2.2981 1.3676 1.3676 0.5934 0.6827 0.6827 0.8032 0.8032 0.6077 0.5875 0.5875 0.3701 0.3701 0.3678 0.3678 0.1300 0.2976 0.2483 0.2384 0.2335 0.1893 0.1914 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.64394865 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399654.53322556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.60140696 PAW double counting = 62537.02220272 -60914.08256789 entropy T*S EENTRO = -0.00817397 eigenvalues EBANDS = -2541.35282374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.39149149 eV energy without entropy = -408.38331752 energy(sigma->0) = -408.38876684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15305 total energy-change (2. order) :-0.1651799E+01 (-0.2902547E-01) number of electron 674.0000015 magnetization 19.1165474 augmentation part 199.9578630 magnetization 10.4961618 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.770510 electrons x Angstroem Tr[quadrupol] -14400.926553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017368 eV added-field ion interaction 27.731379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54570E+00 rms(broyden)= 0.54569E+00 rms(prec ) = 0.58496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 7.8602 2.1941 2.1941 2.2715 1.4310 1.4310 0.6811 0.6811 0.7807 0.7807 0.7383 0.5357 0.5357 0.3705 0.3705 0.4073 0.4073 0.1300 0.3046 0.2434 0.2434 0.2292 0.2292 0.1893 0.1915 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.36619459 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399669.61676106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.79117339 PAW double counting = 62469.82009894 -60846.82681538 entropy T*S EENTRO = -0.01634820 eigenvalues EBANDS = -2513.87857393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.04329031 eV energy without entropy = -410.02694211 energy(sigma->0) = -410.03784091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17294 total energy-change (2. order) :-0.2423767E+01 (-0.1692609E+00) number of electron 674.0000015 magnetization 10.6779305 augmentation part 199.8675838 magnetization 7.0366819 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.408333 electrons x Angstroem Tr[quadrupol] -14406.179070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004878 eV added-field ion interaction 30.534349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64186E+00 rms(broyden)= 0.64183E+00 rms(prec ) = 0.68050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0690 9.8064 2.6342 2.6342 2.2628 1.4538 1.4538 0.8595 0.8595 0.6804 0.6804 0.6480 0.6480 0.4586 0.4586 0.3707 0.3707 0.3527 0.3527 0.1300 0.2936 0.2494 0.2380 0.2341 0.1893 0.1919 0.1702 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.18165460 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399729.47169166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.66853393 PAW double counting = 62305.82126750 -60682.55776998 entropy T*S EENTRO = -0.00775979 eigenvalues EBANDS = -2457.41903316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.46705721 eV energy without entropy = -412.45929742 energy(sigma->0) = -412.46447061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16453 total energy-change (2. order) :-0.1530900E+01 (-0.5143945E-01) number of electron 674.0000015 magnetization 5.4327212 augmentation part 199.8297455 magnetization 3.7706947 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.045051 electrons x Angstroem Tr[quadrupol] -14409.724167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 1.890260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54680E+00 rms(broyden)= 0.54679E+00 rms(prec ) = 0.63862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1256 12.0249 2.6458 2.6458 2.2248 1.4919 1.4919 0.8393 0.8393 0.6800 0.6800 0.6052 0.6052 0.5740 0.3688 0.3688 0.3972 0.3972 0.3762 0.3762 0.1300 0.2954 0.2462 0.2350 0.2350 0.1895 0.1926 0.1907 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.54238470 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399785.90592239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38522753 PAW double counting = 62203.60670941 -60580.10211154 entropy T*S EENTRO = 0.01404291 eigenvalues EBANDS = -2372.85602873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99795677 eV energy without entropy = -414.01199968 energy(sigma->0) = -414.00263774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15290 total energy-change (2. order) :-0.6102545E+00 (-0.1793988E-01) number of electron 674.0000015 magnetization 4.9991761 augmentation part 199.8369232 magnetization 4.2070389 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.216818 electrons x Angstroem Tr[quadrupol] -14412.148895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001375 eV added-field ion interaction -5.862768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44138E+00 rms(broyden)= 0.44137E+00 rms(prec ) = 0.49881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1267 12.7605 2.5962 2.5962 2.1819 1.5240 1.5240 0.7649 0.7649 0.6786 0.6786 0.6518 0.6518 0.6955 0.4346 0.4346 0.3707 0.3707 0.4246 0.3826 0.1300 0.3145 0.2888 0.2490 0.2381 0.2338 0.1893 0.1915 0.1702 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.78804030 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399814.96979053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71901925 PAW double counting = 62163.54090588 -60540.14947477 entropy T*S EENTRO = 0.00645097 eigenvalues EBANDS = -2335.86110376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.60821131 eV energy without entropy = -414.61466228 energy(sigma->0) = -414.61036163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11985 total energy-change (2. order) :-0.2999815E+00 (-0.2356476E-02) number of electron 674.0000015 magnetization 5.4420426 augmentation part 199.8476209 magnetization 4.7602135 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.277621 electrons x Angstroem Tr[quadrupol] -14412.489963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002255 eV added-field ion interaction -5.021943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35957E+00 rms(broyden)= 0.35956E+00 rms(prec ) = 0.38709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1433 13.3647 2.6637 2.6637 2.1285 1.5613 1.5613 0.8688 0.8688 0.6823 0.6823 0.7820 0.7820 0.6078 0.6078 0.4516 0.4516 0.3706 0.3706 0.3574 0.3574 0.1300 0.2997 0.2478 0.2443 0.2303 0.2303 0.1892 0.1914 0.1701 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.62798597 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399816.02325478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31470802 PAW double counting = 62187.07649689 -60564.03185536 entropy T*S EENTRO = 0.00684841 eigenvalues EBANDS = -2335.19686327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90819278 eV energy without entropy = -414.91504119 energy(sigma->0) = -414.91047559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12250 total energy-change (2. order) :-0.5139541E+00 (-0.3346995E-02) number of electron 674.0000015 magnetization 4.0983910 augmentation part 199.8730446 magnetization 3.3471480 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.265656 electrons x Angstroem Tr[quadrupol] -14412.244255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002065 eV added-field ion interaction -15.109526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34809E+00 rms(broyden)= 0.34809E+00 rms(prec ) = 0.38964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2188 15.7025 2.7030 2.7030 1.8914 1.7401 1.7401 1.0899 1.0899 0.8872 0.8872 0.6817 0.6817 0.6096 0.6096 0.4271 0.4271 0.3702 0.3702 0.4006 0.4006 0.3197 0.1300 0.2876 0.2472 0.2351 0.2351 0.1917 0.1889 0.1889 0.1709 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.54059355 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399813.69728850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72434740 PAW double counting = 62231.60537193 -60609.06049628 entropy T*S EENTRO = 0.00609884 eigenvalues EBANDS = -2326.85851516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42214688 eV energy without entropy = -415.42824573 energy(sigma->0) = -415.42417983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14246 total energy-change (2. order) :-0.5523293E+00 (-0.7644582E-02) number of electron 674.0000015 magnetization 1.8917307 augmentation part 199.9426070 magnetization 1.4069025 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.336811 electrons x Angstroem Tr[quadrupol] -14412.920219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003319 eV added-field ion interaction -24.181187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33633E+00 rms(broyden)= 0.33633E+00 rms(prec ) = 0.41068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 18.3758 2.5506 2.5506 2.0881 2.0881 1.5046 1.1327 1.1327 0.9757 0.9757 0.6810 0.6810 0.6146 0.6146 0.5299 0.4159 0.4159 0.3701 0.3701 0.3726 0.3726 0.1300 0.2997 0.2608 0.2493 0.2349 0.2349 0.1892 0.1915 0.1835 0.1698 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.46767849 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399816.10431387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.99157167 PAW double counting = 62283.22776737 -60661.55397875 entropy T*S EENTRO = 0.00448115 eigenvalues EBANDS = -2314.32542355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97447616 eV energy without entropy = -415.97895731 energy(sigma->0) = -415.97596987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13124 total energy-change (2. order) :-0.6041884E-01 (-0.4614200E-02) number of electron 674.0000015 magnetization 1.3074559 augmentation part 200.0100760 magnetization 1.2785985 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.417691 electrons x Angstroem Tr[quadrupol] -14413.455844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005104 eV added-field ion interaction -32.480330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26419E+00 rms(broyden)= 0.26418E+00 rms(prec ) = 0.32915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 20.3443 2.4819 2.4819 2.3042 2.3042 1.4039 1.1769 1.1769 1.0599 1.0599 0.6815 0.6815 0.6620 0.6620 0.6356 0.4105 0.4105 0.3702 0.3702 0.4097 0.3936 0.1300 0.3240 0.2941 0.2511 0.2472 0.2336 0.2336 0.1892 0.1915 0.1834 0.1697 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.16674969 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399814.76496854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.69683365 PAW double counting = 62292.95463735 -60671.81396567 entropy T*S EENTRO = 0.00438020 eigenvalues EBANDS = -2306.59630302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03489500 eV energy without entropy = -416.03927520 energy(sigma->0) = -416.03635506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11613 total energy-change (2. order) :-0.2587947E+00 (-0.1868909E-02) number of electron 674.0000015 magnetization 1.3769356 augmentation part 200.0474526 magnetization 1.4445097 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.416534 electrons x Angstroem Tr[quadrupol] -14413.235142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005076 eV added-field ion interaction -32.390402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22363E+00 rms(broyden)= 0.22363E+00 rms(prec ) = 0.28072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 21.0102 2.4562 2.4562 2.3529 2.3529 1.4215 1.2141 1.2141 1.1261 1.1261 0.6824 0.6824 0.6897 0.6897 0.6392 0.4623 0.4222 0.4222 0.3704 0.3704 0.3780 0.3780 0.1300 0.3203 0.2870 0.2458 0.2418 0.2335 0.2335 0.1892 0.1915 0.1830 0.1701 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.25670607 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399801.78589774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29234113 PAW double counting = 62296.50473244 -60675.60012786 entropy T*S EENTRO = 0.00388374 eigenvalues EBANDS = -2319.28306882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29368970 eV energy without entropy = -416.29757344 energy(sigma->0) = -416.29498428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10710 total energy-change (2. order) :-0.1939218E+00 (-0.8187165E-03) number of electron 674.0000015 magnetization 1.0580179 augmentation part 200.0678939 magnetization 1.0836151 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.381051 electrons x Angstroem Tr[quadrupol] -14412.649703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004248 eV added-field ion interaction -29.631144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18381E+00 rms(broyden)= 0.18381E+00 rms(prec ) = 0.23074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 21.6135 2.4014 2.4014 2.3533 2.3533 1.5408 1.3372 1.3372 1.0946 1.0946 0.6828 0.6828 0.7249 0.7249 0.5629 0.5485 0.5485 0.4168 0.4168 0.3702 0.3702 0.3655 0.3655 0.1300 0.3022 0.2805 0.2472 0.2431 0.2324 0.2324 0.1892 0.1915 0.1831 0.1701 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.01679220 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399784.04963189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00760243 PAW double counting = 62297.84804711 -60677.00988994 entropy T*S EENTRO = 0.00328564 eigenvalues EBANDS = -2339.62155841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48761152 eV energy without entropy = -416.49089716 energy(sigma->0) = -416.48870674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10621 total energy-change (2. order) :-0.1188043E+00 (-0.5483298E-03) number of electron 674.0000015 magnetization 0.8480439 augmentation part 200.0888064 magnetization 0.9157823 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.353288 electrons x Angstroem Tr[quadrupol] -14412.155872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003651 eV added-field ion interaction -27.472298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16478E+00 rms(broyden)= 0.16478E+00 rms(prec ) = 0.20447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 21.8420 2.3771 2.3771 2.3855 2.3855 1.7556 1.3184 1.3184 1.0928 1.0928 0.7975 0.7975 0.6819 0.6819 0.6157 0.6157 0.5691 0.4179 0.4179 0.3703 0.3703 0.3796 0.3796 0.1300 0.3122 0.2891 0.2727 0.2459 0.2405 0.2323 0.2323 0.1892 0.1915 0.1830 0.1701 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.17623446 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399767.55882622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.82430098 PAW double counting = 62288.56646130 -60667.68824569 entropy T*S EENTRO = 0.00307519 eigenvalues EBANDS = -2358.24715714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60641578 eV energy without entropy = -416.60949097 energy(sigma->0) = -416.60744085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11091 total energy-change (2. order) :-0.8794052E-01 (-0.5829021E-03) number of electron 674.0000015 magnetization 0.9165843 augmentation part 200.1066423 magnetization 1.0008896 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.324188 electrons x Angstroem Tr[quadrupol] -14411.940256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003075 eV added-field ion interaction -16.504115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13769E+00 rms(broyden)= 0.13769E+00 rms(prec ) = 0.16616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 21.9087 2.5241 2.5241 2.3700 2.3700 1.9539 1.2542 1.2542 1.0538 1.0538 0.9817 0.9817 0.6814 0.6814 0.6541 0.6541 0.5803 0.4180 0.4180 0.3703 0.3703 0.4199 0.3580 0.3580 0.1300 0.3084 0.2847 0.2454 0.2426 0.2338 0.2338 0.2156 0.1892 0.1915 0.1831 0.1701 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.14499474 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399748.62896449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67240116 PAW double counting = 62283.56625515 -60662.66389852 entropy T*S EENTRO = 0.00287112 eigenvalues EBANDS = -2388.10575681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69435630 eV energy without entropy = -416.69722742 energy(sigma->0) = -416.69531334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.1397148E+00 (-0.6213296E-03) number of electron 674.0000015 magnetization 1.2320454 augmentation part 200.1239936 magnetization 1.2723997 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.251609 electrons x Angstroem Tr[quadrupol] -14410.969202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001852 eV added-field ion interaction -14.310563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12734E+00 rms(broyden)= 0.12734E+00 rms(prec ) = 0.15796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 21.8645 2.8122 2.8122 2.3763 2.3763 2.0936 1.2660 1.2660 1.0661 1.0661 1.0858 1.0858 0.6818 0.6818 0.6727 0.6727 0.5678 0.5074 0.4178 0.4178 0.3703 0.3703 0.3731 0.3731 0.1300 0.3221 0.2910 0.2720 0.2468 0.2422 0.2320 0.2320 0.1892 0.1915 0.1831 0.1701 0.1678 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.33976905 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399725.23983351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47103956 PAW double counting = 62286.79707805 -60665.90128246 entropy T*S EENTRO = 0.00324408 eigenvalues EBANDS = -2413.62182724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83407112 eV energy without entropy = -416.83731520 energy(sigma->0) = -416.83515248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12208 total energy-change (2. order) :-0.1229877E+00 (-0.1018771E-02) number of electron 674.0000015 magnetization 1.4080823 augmentation part 200.1465491 magnetization 1.3409610 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.144228 electrons x Angstroem Tr[quadrupol] -14409.614461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000609 eV added-field ion interaction -7.772833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10804E+00 rms(broyden)= 0.10804E+00 rms(prec ) = 0.14126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 21.8327 3.0289 3.0289 2.3786 2.3786 2.2241 1.3092 1.3092 1.0752 1.0752 1.1325 1.1325 0.6820 0.6820 0.6878 0.6878 0.5900 0.5900 0.4184 0.4184 0.3703 0.3703 0.4434 0.3658 0.3658 0.1300 0.3066 0.2869 0.2603 0.2464 0.2401 0.2322 0.2322 0.1915 0.1892 0.1831 0.1701 0.1677 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.87874218 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399691.22394473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26353691 PAW double counting = 62299.49972506 -60678.66569111 entropy T*S EENTRO = 0.00236142 eigenvalues EBANDS = -2454.02952987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95705880 eV energy without entropy = -416.95942022 energy(sigma->0) = -416.95784594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11988 total energy-change (2. order) :-0.9397771E-01 (-0.8369325E-03) number of electron 674.0000015 magnetization 1.1249389 augmentation part 200.1645792 magnetization 0.9736555 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.045944 electrons x Angstroem Tr[quadrupol] -14408.259684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -2.201868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97256E-01 rms(broyden)= 0.97254E-01 rms(prec ) = 0.12966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 21.9696 3.1373 3.1373 2.3898 2.3898 2.3723 1.4260 1.4260 1.0883 1.0883 1.1263 1.1263 0.6820 0.6820 0.6921 0.6921 0.6553 0.6553 0.4726 0.4182 0.4182 0.3703 0.3703 0.3816 0.3816 0.3441 0.1300 0.3111 0.2856 0.2543 0.2462 0.2418 0.2321 0.2321 0.1892 0.1915 0.1831 0.1701 0.1679 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45025437 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399658.35410855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09089772 PAW double counting = 62311.55949360 -60690.78565540 entropy T*S EENTRO = 0.00229366 eigenvalues EBANDS = -2492.33195325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05103651 eV energy without entropy = -417.05333017 energy(sigma->0) = -417.05180106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11898 total energy-change (2. order) :-0.1039328E+00 (-0.7972690E-03) number of electron 674.0000015 magnetization 0.4882317 augmentation part 200.1853163 magnetization 0.3459157 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.033130 electrons x Angstroem Tr[quadrupol] -14406.905227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 1.390074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77015E-01 rms(broyden)= 0.77013E-01 rms(prec ) = 0.10390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 22.2650 4.4045 2.6962 2.6962 2.4114 2.4114 1.6587 1.6587 1.1066 1.1066 1.1121 1.1121 0.6819 0.6819 0.7645 0.7645 0.6854 0.6854 0.5588 0.5203 0.4170 0.4170 0.3703 0.3703 0.3661 0.3661 0.1300 0.3147 0.2971 0.2803 0.2493 0.2444 0.2402 0.2320 0.2320 0.1915 0.1892 0.1831 0.1701 0.1679 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04222545 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399625.99285905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89820009 PAW double counting = 62319.13110861 -60698.41759907 entropy T*S EENTRO = 0.00180474 eigenvalues EBANDS = -2528.13559142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15496930 eV energy without entropy = -417.15677404 energy(sigma->0) = -417.15557088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12465 total energy-change (2. order) :-0.1098867E+00 (-0.1110855E-02) number of electron 674.0000015 magnetization 0.2146778 augmentation part 200.2087343 magnetization 0.1624617 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.109515 electrons x Angstroem Tr[quadrupol] -14405.303311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction 3.614810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50518E-01 rms(broyden)= 0.50516E-01 rms(prec ) = 0.63961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 22.4094 5.9872 2.4149 2.4149 2.4493 2.4493 2.1518 1.5307 1.1017 1.1017 1.1092 1.1092 0.9777 0.6819 0.6819 0.6842 0.6842 0.6121 0.6121 0.5314 0.4169 0.4169 0.3703 0.3703 0.4014 0.3687 0.3687 0.1300 0.3118 0.2866 0.2743 0.2472 0.2444 0.2395 0.2320 0.2320 0.1892 0.1915 0.1831 0.1701 0.1679 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.26664300 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399589.58390808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69013619 PAW double counting = 62327.32457478 -60706.69201819 entropy T*S EENTRO = 0.00176802 eigenvalues EBANDS = -2566.58979310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26485603 eV energy without entropy = -417.26662405 energy(sigma->0) = -417.26544537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11445 total energy-change (2. order) :-0.4338453E-01 (-0.4717226E-03) number of electron 674.0000015 magnetization 0.0494272 augmentation part 200.2179318 magnetization 0.0394313 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.157793 electrons x Angstroem Tr[quadrupol] -14404.242768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000728 eV added-field ion interaction 4.737533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36167E-01 rms(broyden)= 0.36166E-01 rms(prec ) = 0.40912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 22.5455 6.5768 2.4172 2.4172 2.4561 2.4561 2.4351 1.3496 1.1477 1.1477 1.0730 1.0730 1.0743 0.6820 0.6820 0.7048 0.7048 0.6429 0.6429 0.5565 0.5565 0.4178 0.4178 0.3703 0.3703 0.3759 0.3759 0.1300 0.3336 0.3078 0.2881 0.2723 0.2477 0.2421 0.2402 0.2320 0.2320 0.1892 0.1915 0.1831 0.1701 0.1679 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.38898889 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399566.89545664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60045390 PAW double counting = 62336.34407756 -60715.77306595 entropy T*S EENTRO = 0.00163662 eigenvalues EBANDS = -2590.29261629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30824056 eV energy without entropy = -417.30987719 energy(sigma->0) = -417.30878610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10750 total energy-change (2. order) :-0.3271151E-01 (-0.1615494E-03) number of electron 674.0000015 magnetization -0.2880115 augmentation part 200.2179256 magnetization -0.2572214 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.167495 electrons x Angstroem Tr[quadrupol] -14404.138435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000821 eV added-field ion interaction 12.025208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32307E-01 rms(broyden)= 0.32307E-01 rms(prec ) = 0.33906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 22.8589 7.1582 2.4150 2.4150 2.5909 2.5909 2.4735 1.2525 1.2525 1.2529 1.2529 1.0565 1.0565 0.8582 0.8582 0.6820 0.6820 0.6803 0.6803 0.5903 0.5903 0.4177 0.4177 0.4543 0.3703 0.3703 0.3670 0.3670 0.1300 0.3304 0.3096 0.2856 0.2697 0.2472 0.2429 0.2391 0.2320 0.2320 0.1892 0.1915 0.1831 0.1701 0.1679 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.67657088 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399558.91499709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55674161 PAW double counting = 62340.49958448 -60719.96100633 entropy T*S EENTRO = 0.00167028 eigenvalues EBANDS = -2605.51725724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34095207 eV energy without entropy = -417.34262235 energy(sigma->0) = -417.34150883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11434 total energy-change (2. order) :-0.6047833E-01 (-0.2855283E-03) number of electron 674.0000015 magnetization -0.4173454 augmentation part 200.2141161 magnetization -0.3039644 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.163658 electrons x Angstroem Tr[quadrupol] -14403.701229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000784 eV added-field ion interaction 8.331666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32760E-01 rms(broyden)= 0.32759E-01 rms(prec ) = 0.33888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4138 23.2855 6.5148 2.3985 2.3985 2.6309 2.3587 1.4950 1.4950 1.3143 0.8710 0.8710 0.8526 0.7378 0.7378 0.6942 0.6942 0.5868 0.5868 0.3765 0.3765 0.4431 0.4431 0.3722 0.3457 0.3457 0.1352 0.3145 0.2971 0.1692 0.1692 0.1681 0.1831 0.1951 0.1911 0.2848 0.2680 0.2442 0.2335 0.2335 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.98306645 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399554.28736043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49752146 PAW double counting = 62338.30211942 -60717.75880616 entropy T*S EENTRO = 0.00192562 eigenvalues EBANDS = -2606.45763811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40143040 eV energy without entropy = -417.40335602 energy(sigma->0) = -417.40207227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.1942329E-01 (-0.2158096E-03) number of electron 674.0000015 magnetization -0.1639291 augmentation part 200.2021871 magnetization -0.0159293 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.132916 electrons x Angstroem Tr[quadrupol] -14403.877234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000517 eV added-field ion interaction 5.973490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28779E-01 rms(broyden)= 0.28778E-01 rms(prec ) = 0.29732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 22.9262 7.6582 2.3663 2.3663 2.7548 1.8909 1.8909 1.4038 1.4038 0.8611 0.8611 0.8535 0.7939 0.7939 0.7416 0.7416 0.5964 0.5964 0.4088 0.4088 0.4811 0.4470 0.3972 0.1246 0.3396 0.3396 0.3415 0.3110 0.1683 0.1683 0.1681 0.1831 0.1933 0.1910 0.2888 0.2788 0.2656 0.2443 0.2337 0.2337 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.62515730 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399562.25847136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51296220 PAW double counting = 62329.84423675 -60709.23248113 entropy T*S EENTRO = 0.00205162 eigenvalues EBANDS = -2596.23205041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42085369 eV energy without entropy = -417.42290531 energy(sigma->0) = -417.42153756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10961 total energy-change (2. order) :-0.3727170E-01 (-0.1127045E-03) number of electron 674.0000015 magnetization 0.0445202 augmentation part 200.1949057 magnetization 0.1273662 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.138490 electrons x Angstroem Tr[quadrupol] -14403.662766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000561 eV added-field ion interaction 5.810787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17985E-01 rms(broyden)= 0.17985E-01 rms(prec ) = 0.19249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 22.5767 8.7210 2.7837 2.3814 2.3814 1.9265 1.9265 1.3277 1.3277 1.2115 0.8692 0.8692 0.9168 0.9168 0.7481 0.7481 0.6059 0.6059 0.5056 0.3931 0.3931 0.4493 0.4493 0.3655 0.3541 0.3541 0.1334 0.3124 0.3027 0.2874 0.2690 0.2532 0.2436 0.2408 0.2333 0.2333 0.1940 0.1911 0.1834 0.1696 0.1696 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.46241024 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399560.13392726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49191269 PAW double counting = 62330.94344311 -60710.30676195 entropy T*S EENTRO = 0.00185085 eigenvalues EBANDS = -2598.23479441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45812539 eV energy without entropy = -417.45997624 energy(sigma->0) = -417.45874234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11389 total energy-change (2. order) :-0.2927585E-01 (-0.1374375E-03) number of electron 674.0000015 magnetization 0.0008738 augmentation part 200.1873361 magnetization 0.0226811 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.131150 electrons x Angstroem Tr[quadrupol] -14403.583419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000503 eV added-field ion interaction 5.111510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12789E-01 rms(broyden)= 0.12788E-01 rms(prec ) = 0.13981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 22.6098 9.0343 2.3779 2.3779 2.7860 1.9373 1.9373 1.4827 1.4827 1.4217 0.8797 0.8797 0.8684 0.8684 0.7474 0.7474 0.5995 0.5995 0.5158 0.4868 0.4868 0.3501 0.3501 0.3922 0.3922 0.3522 0.3315 0.3048 0.3048 0.1716 0.1716 0.1653 0.1678 0.1837 0.1973 0.1913 0.2817 0.2701 0.2521 0.2441 0.2402 0.2299 0.2323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.76319028 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399560.57841689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47846431 PAW double counting = 62330.13192130 -60709.46657823 entropy T*S EENTRO = 0.00163944 eigenvalues EBANDS = -2597.13536279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48740123 eV energy without entropy = -417.48904067 energy(sigma->0) = -417.48794771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10628 total energy-change (2. order) :-0.2263888E-01 (-0.4120126E-04) number of electron 674.0000015 magnetization -0.0588840 augmentation part 200.1892713 magnetization -0.0369020 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.122139 electrons x Angstroem Tr[quadrupol] -14403.591826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction 4.760318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10534E-01 rms(broyden)= 0.10534E-01 rms(prec ) = 0.12993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 22.5579 9.8042 2.7968 2.3893 2.3893 2.2836 2.2836 1.5330 1.5330 0.8838 0.8838 1.0528 0.9302 0.9302 0.7555 0.7555 0.5936 0.5936 0.6094 0.6094 0.5426 0.4654 0.3759 0.3759 0.4035 0.3553 0.3248 0.3248 0.1645 0.1645 0.1601 0.1678 0.1833 0.1947 0.1912 0.3163 0.3014 0.2850 0.2687 0.2308 0.2335 0.2404 0.2434 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.41206507 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399560.73700554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45396916 PAW double counting = 62327.17994751 -60706.50736180 entropy T*S EENTRO = 0.00167890 eigenvalues EBANDS = -2596.63107476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51004011 eV energy without entropy = -417.51171901 energy(sigma->0) = -417.51059974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11262 total energy-change (2. order) :-0.4284559E-01 (-0.6466108E-04) number of electron 674.0000015 magnetization -0.1146103 augmentation part 200.1927536 magnetization -0.0886975 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.114296 electrons x Angstroem Tr[quadrupol] -14403.559418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction 4.795634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12696E-01 rms(broyden)= 0.12696E-01 rms(prec ) = 0.16829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 17.7118 8.3347 2.4717 2.4717 2.6060 2.1603 2.1603 1.2108 1.2108 0.8883 0.8883 1.0309 1.0309 0.8206 0.6387 0.6387 0.6332 0.6009 0.5019 0.5019 0.4125 0.4125 0.0800 0.3765 0.3386 0.3386 0.3094 0.1675 0.1675 0.1792 0.1918 0.1862 0.2101 0.2922 0.2830 0.2696 0.2454 0.2426 0.2401 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.44743562 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399559.72301487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40581746 PAW double counting = 62324.07816346 -60703.40396747 entropy T*S EENTRO = 0.00171563 eigenvalues EBANDS = -2597.67677687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55288570 eV energy without entropy = -417.55460133 energy(sigma->0) = -417.55345758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11183 total energy-change (2. order) :-0.3571670E-01 (-0.4194790E-04) number of electron 674.0000015 magnetization -0.0260809 augmentation part 200.1943670 magnetization 0.0113962 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.110629 electrons x Angstroem Tr[quadrupol] -14403.669226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000358 eV added-field ion interaction 7.942540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13103E-01 rms(broyden)= 0.13103E-01 rms(prec ) = 0.17730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3368 17.2250 9.1551 2.5143 2.5143 2.5978 2.1933 2.1933 0.9016 0.9016 1.1361 1.1361 1.1128 1.1128 0.9499 0.6315 0.6315 0.6577 0.6577 0.5101 0.5101 0.0805 0.4157 0.4157 0.4097 0.3625 0.3384 0.3384 0.1675 0.1675 0.1788 0.1919 0.1863 0.2098 0.3001 0.2946 0.2797 0.2694 0.2453 0.2403 0.2416 0.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.59436542 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399559.16953335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36374275 PAW double counting = 62325.36504107 -60704.71580537 entropy T*S EENTRO = 0.00182410 eigenvalues EBANDS = -2601.34597836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58860240 eV energy without entropy = -417.59042651 energy(sigma->0) = -417.58921044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10978 total energy-change (2. order) :-0.1573470E-01 (-0.2168507E-04) number of electron 674.0000015 magnetization -0.0392039 augmentation part 200.1916385 magnetization -0.0233242 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.103810 electrons x Angstroem Tr[quadrupol] -14403.636040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000315 eV added-field ion interaction 6.214081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97896E-02 rms(broyden)= 0.97895E-02 rms(prec ) = 0.14196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 17.7611 9.4498 2.4681 2.4681 2.6119 2.3667 2.3667 1.7032 1.2374 1.2374 0.8947 0.8947 0.9847 0.9847 0.6402 0.6402 0.6636 0.6636 0.5362 0.5122 0.5122 0.4100 0.4100 0.0813 0.3768 0.3453 0.3453 0.3193 0.1675 0.1675 0.1788 0.1919 0.1865 0.2074 0.3020 0.2890 0.2743 0.2682 0.2317 0.2452 0.2403 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.86594942 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399560.50067470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35378411 PAW double counting = 62327.03880850 -60706.39288053 entropy T*S EENTRO = 0.00171804 eigenvalues EBANDS = -2598.28878328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60433710 eV energy without entropy = -417.60605514 energy(sigma->0) = -417.60490978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10655 total energy-change (2. order) :-0.1469071E-01 (-0.2499167E-04) number of electron 674.0000015 magnetization -0.0246754 augmentation part 200.1920005 magnetization -0.0106261 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.091669 electrons x Angstroem Tr[quadrupol] -14403.771341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction 6.034341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53231E-02 rms(broyden)= 0.53226E-02 rms(prec ) = 0.64782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3629 17.7123 9.9558 2.4559 2.4559 2.6795 2.4998 2.4998 1.8689 1.2724 1.2724 0.8740 0.8740 0.9357 0.9357 0.7193 0.7193 0.6672 0.6386 0.6386 0.5550 0.4525 0.4525 0.0678 0.4663 0.4151 0.3760 0.3460 0.1676 0.1676 0.1747 0.1847 0.1921 0.2056 0.3196 0.3141 0.2893 0.2858 0.2739 0.2682 0.2303 0.2454 0.2413 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.68627922 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399562.94520839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34052506 PAW double counting = 62326.07668036 -60705.43134452 entropy T*S EENTRO = 0.00178822 eigenvalues EBANDS = -2595.66548910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61902782 eV energy without entropy = -417.62081604 energy(sigma->0) = -417.61962389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9393 total energy-change (2. order) :-0.3139249E-02 (-0.8561056E-05) number of electron 674.0000015 magnetization 0.0271909 augmentation part 200.1925364 magnetization 0.0360373 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.083761 electrons x Angstroem Tr[quadrupol] -14403.707483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction 3.014644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40605E-02 rms(broyden)= 0.40602E-02 rms(prec ) = 0.46841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 17.4821 10.9554 2.3683 2.3683 2.8106 2.4909 2.4909 1.8982 1.3134 1.3134 0.8897 0.8897 0.9652 0.9652 0.8952 0.7358 0.7358 0.6401 0.6401 0.5708 0.0615 0.4543 0.4543 0.4561 0.3959 0.3959 0.3455 0.3455 0.1677 0.1677 0.1743 0.1921 0.1843 0.2070 0.3142 0.3103 0.2896 0.2877 0.2742 0.2665 0.2303 0.2453 0.2392 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.66662284 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399564.37892193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33897705 PAW double counting = 62325.26189046 -60704.61449690 entropy T*S EENTRO = 0.00182781 eigenvalues EBANDS = -2591.21580774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62216706 eV energy without entropy = -417.62399487 energy(sigma->0) = -417.62277633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8595 total energy-change (2. order) :-0.9877369E-03 (-0.5217562E-05) number of electron 674.0000015 magnetization 0.0473401 augmentation part 200.1919228 magnetization 0.0436857 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.082653 electrons x Angstroem Tr[quadrupol] -14403.694848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction 1.988331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32000E-02 rms(broyden)= 0.31997E-02 rms(prec ) = 0.35886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 11.7643 11.7643 2.7042 2.7042 1.9703 1.9703 1.8978 1.5181 1.5181 0.9934 0.9934 0.8976 0.8976 0.6984 0.6984 0.6984 0.6586 0.4418 0.4418 0.0671 0.4971 0.4907 0.4637 0.3761 0.3374 0.1672 0.1674 0.1785 0.1843 0.1981 0.3193 0.2989 0.2913 0.2732 0.2704 0.2284 0.2572 0.2456 0.2378 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.64031504 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399565.33801723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34149702 PAW double counting = 62325.21835754 -60704.56694592 entropy T*S EENTRO = 0.00180432 eigenvalues EBANDS = -2589.23790692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62315480 eV energy without entropy = -417.62495912 energy(sigma->0) = -417.62375624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7503 total energy-change (2. order) :-0.2301947E-03 (-0.2452553E-05) number of electron 674.0000015 magnetization 0.0318186 augmentation part 200.1914930 magnetization 0.0228623 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.082604 electrons x Angstroem Tr[quadrupol] -14403.690957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction 1.494242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32498E-02 rms(broyden)= 0.32496E-02 rms(prec ) = 0.39136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2690 11.7434 11.7434 3.1724 2.5515 1.9583 1.9583 1.9509 1.5426 1.5426 1.0516 1.0516 0.8992 0.8992 0.7046 0.7046 0.6919 0.6549 0.6170 0.4568 0.4568 0.0725 0.4878 0.4681 0.3943 0.3742 0.3389 0.1672 0.1675 0.1767 0.1844 0.1983 0.3159 0.2913 0.2913 0.2718 0.2707 0.2277 0.2541 0.2455 0.2403 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14622675 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399565.85786907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34327255 PAW double counting = 62325.13773632 -60704.48272350 entropy T*S EENTRO = 0.00179802 eigenvalues EBANDS = -2588.22956741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62338500 eV energy without entropy = -417.62518302 energy(sigma->0) = -417.62398434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6874 total energy-change (2. order) :-0.4186978E-03 (-0.1393022E-05) number of electron 674.0000015 magnetization 0.0183477 augmentation part 200.1916700 magnetization 0.0117841 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.080197 electrons x Angstroem Tr[quadrupol] -14403.745211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction 1.689978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17977E-02 rms(broyden)= 0.17975E-02 rms(prec ) = 0.21822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 11.8303 11.8303 3.2897 2.5508 1.9210 1.9210 2.1281 1.6826 1.6826 1.0579 1.0579 0.9155 0.9155 0.9422 0.6892 0.6892 0.6752 0.6561 0.6300 0.4608 0.4608 0.0742 0.4907 0.4432 0.3798 0.1674 0.1674 0.1764 0.1845 0.1977 0.3401 0.3401 0.3158 0.2923 0.2923 0.2716 0.2682 0.2278 0.2375 0.2403 0.2447 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34197331 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399566.58569745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34281602 PAW double counting = 62325.02093121 -60704.36660929 entropy T*S EENTRO = 0.00178424 eigenvalues EBANDS = -2587.69674308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62380369 eV energy without entropy = -417.62558793 energy(sigma->0) = -417.62439844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7271 total energy-change (2. order) :-0.1033739E-02 (-0.2253905E-05) number of electron 674.0000015 magnetization 0.0096110 augmentation part 200.1915363 magnetization 0.0055982 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.078031 electrons x Angstroem Tr[quadrupol] -14403.794143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 2.109968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11961E-02 rms(broyden)= 0.11957E-02 rms(prec ) = 0.13373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 12.8005 11.2903 3.3238 2.7307 1.8769 1.8769 2.2775 1.7136 1.7136 1.0550 1.0550 1.1435 0.9108 0.9108 0.7415 0.7036 0.7036 0.6602 0.6602 0.4751 0.4751 0.0734 0.4931 0.4207 0.4112 0.3816 0.1673 0.1673 0.1768 0.1846 0.1989 0.3418 0.3308 0.3144 0.2904 0.2904 0.2696 0.2670 0.2307 0.2307 0.2403 0.2437 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76197398 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399567.06824347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34231432 PAW double counting = 62325.08483819 -60704.42996969 entropy T*S EENTRO = 0.00178935 eigenvalues EBANDS = -2587.63528146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62483743 eV energy without entropy = -417.62662679 energy(sigma->0) = -417.62543388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6865 total energy-change (2. order) :-0.7400467E-03 (-0.1130936E-05) number of electron 674.0000015 magnetization -0.0023133 augmentation part 200.1912939 magnetization -0.0043346 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.076516 electrons x Angstroem Tr[quadrupol] -14403.822481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 2.297287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97850E-03 rms(broyden)= 0.97819E-03 rms(prec ) = 0.13128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 13.0643 10.9853 4.0991 2.3458 2.3458 1.8974 1.8974 2.0095 1.4479 1.4479 1.0493 1.0493 0.9325 0.9325 0.9022 0.6790 0.6790 0.6586 0.6586 0.5618 0.4674 0.4674 0.0742 0.4866 0.4538 0.3797 0.1673 0.1673 0.1767 0.1847 0.1989 0.3469 0.3324 0.3293 0.3089 0.2891 0.2891 0.2695 0.2661 0.2313 0.2313 0.2401 0.2439 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.94930004 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399567.42743748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34223943 PAW double counting = 62325.38404188 -60704.73005693 entropy T*S EENTRO = 0.00178207 eigenvalues EBANDS = -2587.46318784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62557748 eV energy without entropy = -417.62735955 energy(sigma->0) = -417.62617150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6122 total energy-change (2. order) :-0.4054762E-03 (-0.4323614E-06) number of electron 674.0000015 magnetization 0.0001544 augmentation part 200.1913773 magnetization 0.0007811 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.075183 electrons x Angstroem Tr[quadrupol] -14403.864642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000165 eV added-field ion interaction 2.705894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72662E-03 rms(broyden)= 0.72625E-03 rms(prec ) = 0.94269E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2318 10.4744 10.4744 4.0668 2.4002 2.4002 1.9409 1.6162 0.9228 0.9228 1.2034 1.0768 1.0768 0.6558 0.6558 0.8310 0.7067 0.7067 0.6423 0.0614 0.5651 0.4160 0.4160 0.4967 0.4010 0.3763 0.1667 0.1677 0.1793 0.1988 0.3466 0.3223 0.3079 0.2974 0.2807 0.2745 0.2681 0.2345 0.2368 0.2404 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.35791271 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399567.77997737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34200297 PAW double counting = 62325.39457782 -60704.74150223 entropy T*S EENTRO = 0.00178578 eigenvalues EBANDS = -2587.51852397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62598296 eV energy without entropy = -417.62776873 energy(sigma->0) = -417.62657822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4660 total energy-change (2. order) :-0.2853696E-03 (-0.2708126E-06) number of electron 674.0000015 magnetization 0.0001304 augmentation part 200.1913612 magnetization 0.0001375 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.074814 electrons x Angstroem Tr[quadrupol] -14403.884802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction 2.915825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42867E-03 rms(broyden)= 0.42804E-03 rms(prec ) = 0.49863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2353 10.5919 10.5919 3.9686 2.5904 2.5904 1.9645 1.8009 1.2537 1.1384 1.1384 0.9215 0.9215 0.6602 0.6602 0.8504 0.7807 0.6838 0.6838 0.0525 0.4223 0.4223 0.5667 0.5360 0.4006 0.3764 0.1666 0.1678 0.1784 0.1948 0.3500 0.3414 0.3126 0.3042 0.2875 0.2799 0.2740 0.2681 0.2365 0.2404 0.2439 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.56784534 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399567.98165240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34226069 PAW double counting = 62325.47066455 -60704.81773744 entropy T*S EENTRO = 0.00178650 eigenvalues EBANDS = -2587.52717691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62626833 eV energy without entropy = -417.62805483 energy(sigma->0) = -417.62686383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4327 total energy-change (2. order) :-0.2586598E-03 (-0.2718014E-06) number of electron 674.0000015 magnetization 0.0008237 augmentation part 200.1913255 magnetization 0.0008618 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.074396 electrons x Angstroem Tr[quadrupol] -14403.910712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction 3.343492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37451E-03 rms(broyden)= 0.37383E-03 rms(prec ) = 0.51678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 10.6006 10.6006 4.4190 2.9640 2.2623 2.0854 1.7658 1.3983 1.1208 1.1208 0.9221 0.9221 1.0530 0.6609 0.6609 0.8203 0.7001 0.6434 0.6434 0.5742 0.0559 0.4155 0.4155 0.4889 0.3971 0.3765 0.1666 0.1677 0.1790 0.1916 0.3459 0.3340 0.3068 0.3046 0.2874 0.2806 0.2689 0.2689 0.2355 0.2355 0.2403 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.99551419 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399568.07658481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34240920 PAW double counting = 62325.59401008 -60704.94120834 entropy T*S EENTRO = 0.00178623 eigenvalues EBANDS = -2587.86019488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62652699 eV energy without entropy = -417.62831322 energy(sigma->0) = -417.62712240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3771 total energy-change (2. order) :-0.9259210E-04 (-0.1215300E-06) number of electron 674.0000015 magnetization -0.0007959 augmentation part 200.1912852 magnetization -0.0008256 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.073987 electrons x Angstroem Tr[quadrupol] -14403.929408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction 3.545880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33379E-03 rms(broyden)= 0.33305E-03 rms(prec ) = 0.41707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2338 10.6886 10.6886 4.5397 2.8602 2.2203 2.2203 1.7480 1.6233 1.1321 1.1321 0.9176 0.9176 1.1055 0.8610 0.6521 0.6521 0.7157 0.6588 0.6588 0.0559 0.5702 0.4121 0.4121 0.5048 0.4097 0.3774 0.1663 0.1677 0.1793 0.1889 0.3479 0.2127 0.3352 0.3235 0.3045 0.3019 0.2803 0.2736 0.2680 0.2352 0.2411 0.2438 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.19790368 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399568.24535567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34269826 PAW double counting = 62325.60391830 -60704.95104083 entropy T*S EENTRO = 0.00178273 eigenvalues EBANDS = -2587.89426739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62661958 eV energy without entropy = -417.62840231 energy(sigma->0) = -417.62721382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2893 total energy-change (2. order) :-0.3835872E-04 (-0.3618153E-07) number of electron 674.0000015 magnetization -0.0018020 augmentation part 200.1913048 magnetization -0.0014618 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.073691 electrons x Angstroem Tr[quadrupol] -14403.945499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction 3.751514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16508E-03 rms(broyden)= 0.16358E-03 rms(prec ) = 0.20583E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2295 10.6371 10.6371 4.7960 2.8559 2.2696 2.2696 1.7808 1.6842 1.1842 1.1268 1.1268 0.9240 0.9240 0.6550 0.6550 0.8581 0.7845 0.7145 0.6429 0.6429 0.0567 0.5406 0.4220 0.4220 0.4616 0.4062 0.3774 0.1660 0.1677 0.1890 0.1786 0.1799 0.3485 0.3339 0.3069 0.3069 0.2864 0.2820 0.2680 0.2680 0.2373 0.2373 0.2425 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40353923 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399568.34243010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34277251 PAW double counting = 62325.57291404 -60704.92011403 entropy T*S EENTRO = 0.00178673 eigenvalues EBANDS = -2588.00286765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62665794 eV energy without entropy = -417.62844467 energy(sigma->0) = -417.62725351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2945 total energy-change (2. order) :-0.2936202E-04 (-0.3141646E-07) number of electron 674.0000015 magnetization 0.0013063 augmentation part 200.1913269 magnetization 0.0018463 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.073410 electrons x Angstroem Tr[quadrupol] -14403.960620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction 3.956239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18445E-03 rms(broyden)= 0.18311E-03 rms(prec ) = 0.24114E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 8.6991 6.6152 3.5858 2.3398 2.3398 2.0307 1.5490 1.5490 1.2082 1.2082 0.8967 0.6800 0.6800 0.7953 0.7953 0.7065 0.0463 0.6249 0.5497 0.5497 0.5531 0.4465 0.4316 0.3833 0.1657 0.1681 0.1751 0.1841 0.3600 0.3275 0.3068 0.3008 0.3008 0.2332 0.2398 0.2435 0.2458 0.2818 0.2675 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.60826485 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399568.42555775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34284168 PAW double counting = 62325.51907472 -60704.86618508 entropy T*S EENTRO = 0.00178525 eigenvalues EBANDS = -2588.12465232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62668730 eV energy without entropy = -417.62847255 energy(sigma->0) = -417.62728238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3062 total energy-change (2. order) :-0.1186431E-04 (-0.3840267E-07) number of electron 674.0000015 magnetization 0.0006758 augmentation part 200.1912899 magnetization 0.0004786 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.073203 electrons x Angstroem Tr[quadrupol] -14403.974286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction 4.163521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15656E-03 rms(broyden)= 0.15499E-03 rms(prec ) = 0.21176E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0920 8.7734 6.5882 3.8590 2.4798 2.4798 2.0381 1.7741 1.5104 1.2606 1.2606 0.9094 0.6904 0.6904 0.7876 0.7876 0.7661 0.6360 0.5969 0.5969 0.0437 0.5552 0.4826 0.4175 0.3926 0.1657 0.1681 0.1751 0.1841 0.3546 0.3360 0.3314 0.3032 0.3032 0.2923 0.2834 0.2678 0.2678 0.2329 0.2398 0.2454 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.81554862 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399568.50136793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34309656 PAW double counting = 62325.49751162 -60704.84441755 entropy T*S EENTRO = 0.00178582 eigenvalues EBANDS = -2588.25659764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62669916 eV energy without entropy = -417.62848499 energy(sigma->0) = -417.62729444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.2979214E-05 (-0.2342768E-07) number of electron 674.0000015 magnetization 0.0006758 augmentation part 200.1912899 magnetization 0.0004786 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.072949 electrons x Angstroem Tr[quadrupol] -14403.999534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction 4.584390 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.23641808 Ewald energy TEWEN = 349703.36710803 -Hartree energ DENC = -399568.56586190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34314914 PAW double counting = 62325.47207939 -60704.81898740 entropy T*S EENTRO = 0.00178532 eigenvalues EBANDS = -2588.61302611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62670214 eV energy without entropy = -417.62848746 energy(sigma->0) = -417.62729725 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9327 2 -73.9317 3 -73.9342 4 -73.9271 5 -73.9270 6 -73.9101 7 -73.9279 8 -73.9265 9 -73.9115 10 -73.9261 11 -73.9276 12 -73.9276 13 -73.9110 14 -73.9255 15 -73.9259 16 -73.9081 17 -74.4459 18 -74.4391 19 -74.4497 20 -74.4359 21 -74.4441 22 -74.4371 23 -74.4404 24 -74.4120 25 -74.4446 26 -74.4487 27 -74.4357 28 -74.4175 29 -74.4593 30 -74.4524 31 -74.4128 32 -74.4536 33 -74.4307 34 -74.4201 35 -74.4423 36 -74.4297 37 -74.4255 38 -74.4322 39 -74.4322 40 -74.4257 41 -74.4268 42 -74.4376 43 -74.4336 44 -74.4314 45 -74.4291 46 -74.4353 47 -74.4312 48 -74.4226 49 -73.9777 50 -73.9000 51 -74.2391 52 -73.9083 53 -73.9033 54 -73.9252 55 -73.8987 56 -73.9394 57 -73.9024 58 -73.9045 59 -73.9202 60 -73.9336 61 -73.9344 62 -73.9163 63 -73.9416 64 -73.9334 65 -41.2594 66 -40.9964 67 -39.8489 68 -40.7301 69 -77.8372 70 -77.2149 71 -76.0071 72 -76.3033 73 -94.3596 E-fermi : -0.2600 XC(G=0): -5.1681 alpha+bet : -5.3770 Fermi energy: -0.2600187210 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4371 1.00000 2 -22.3993 1.00000 3 -21.5370 1.00000 4 -20.8362 1.00000 5 -10.1602 1.00000 6 -9.9124 1.00000 7 -9.8784 1.00000 8 -9.5583 1.00000 9 -8.5184 1.00000 10 -8.0488 1.00000 11 -8.0434 1.00000 12 -8.0415 1.00000 13 -8.0394 1.00000 14 -8.0333 1.00000 15 -8.0327 1.00000 16 -7.5971 1.00000 17 -7.3902 1.00000 18 -7.3497 1.00000 19 -7.1331 1.00000 20 -7.1089 1.00000 21 -7.1045 1.00000 22 -7.0391 1.00000 23 -6.9672 1.00000 24 -6.9628 1.00000 25 -6.9621 1.00000 26 -6.9507 1.00000 27 -6.9463 1.00000 28 -6.9453 1.00000 29 -6.9436 1.00000 30 -6.9417 1.00000 31 -6.7953 1.00000 32 -6.5066 1.00000 33 -6.5007 1.00000 34 -6.4976 1.00000 35 -6.4090 1.00000 36 -6.2457 1.00000 37 -6.2112 1.00000 38 -6.2007 1.00000 39 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-0.0011 -0.00000 342 0.0054 -0.00000 343 0.0094 -0.00000 344 0.0140 -0.00000 345 0.0168 -0.00000 346 0.0174 -0.00000 347 0.0331 -0.00000 348 0.0346 -0.00000 349 0.0387 -0.00000 350 0.0421 -0.00000 351 0.0442 -0.00000 352 0.0473 -0.00000 353 0.1784 -0.00000 354 0.3061 -0.00000 355 0.3102 -0.00000 356 0.3196 -0.00000 357 0.3399 -0.00000 358 0.3405 -0.00000 359 0.3452 -0.00000 360 0.4419 -0.00000 361 0.6793 -0.00000 362 0.6833 -0.00000 363 0.7344 -0.00000 364 1.7946 0.00000 365 1.7968 0.00000 366 1.7988 0.00000 367 1.8007 0.00000 368 1.8023 0.00000 369 1.8025 0.00000 370 1.9435 0.00000 371 2.0742 0.00000 372 2.0963 0.00000 373 2.1109 0.00000 374 2.1259 0.00000 375 2.1311 0.00000 376 2.1343 0.00000 377 2.1440 0.00000 378 2.1708 0.00000 379 2.2928 0.00000 380 2.3192 0.00000 381 2.3236 0.00000 382 2.3342 0.00000 383 2.3400 0.00000 384 2.3486 0.00000 385 2.3841 0.00000 386 2.4690 0.00000 387 2.4761 0.00000 388 2.5088 0.00000 389 2.8089 0.00000 390 2.8151 0.00000 391 2.8220 0.00000 392 3.4169 0.00000 393 3.4408 0.00000 394 3.4448 0.00000 395 3.4523 0.00000 396 3.4690 0.00000 397 3.5512 0.00000 398 4.1412 0.00000 399 4.2375 0.00000 400 4.3176 0.00000 401 4.4171 0.00000 402 4.4406 0.00000 403 4.5102 0.00000 404 4.7085 0.00000 405 5.1763 0.00000 406 5.2462 0.00000 407 5.2602 0.00000 408 5.2787 0.00000 409 5.3093 0.00000 410 5.3209 0.00000 411 5.3441 0.00000 412 5.4020 0.00000 413 5.5168 0.00000 414 5.5567 0.00000 415 5.6771 0.00000 416 5.7364 0.00000 417 5.8059 0.00000 418 5.8351 0.00000 419 5.8561 0.00000 420 5.9554 0.00000 421 5.9857 0.00000 422 6.0365 0.00000 423 6.1108 0.00000 424 6.2489 0.00000 425 6.3003 0.00000 426 6.3384 0.00000 427 6.3734 0.00000 428 6.3997 0.00000 429 6.4452 0.00000 430 6.5663 0.00000 431 6.6920 0.00000 432 6.8088 0.00000 433 6.8203 0.00000 434 6.8701 0.00000 435 6.8869 0.00000 436 6.9969 0.00000 437 7.0352 0.00000 438 7.1094 0.00000 439 7.1169 0.00000 440 7.1271 0.00000 441 7.1513 0.00000 442 7.2270 0.00000 443 7.2440 0.00000 444 7.2817 0.00000 445 7.3404 0.00000 446 7.3718 0.00000 447 7.4458 0.00000 448 7.5104 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.4370 1.00000 2 -22.3992 1.00000 3 -21.5368 1.00000 4 -20.8361 1.00000 5 -10.1598 1.00000 6 -9.9122 1.00000 7 -9.6357 1.00000 8 -9.5577 1.00000 9 -8.9557 1.00000 10 -8.3487 1.00000 11 -8.3440 1.00000 12 -8.2785 1.00000 13 -7.6674 1.00000 14 -7.5675 1.00000 15 -7.4564 1.00000 16 -7.4527 1.00000 17 -7.3258 1.00000 18 -7.1545 1.00000 19 -7.1392 1.00000 20 -7.1227 1.00000 21 -7.1140 1.00000 22 -7.1067 1.00000 23 -6.9595 1.00000 24 -6.9378 1.00000 25 -6.8866 1.00000 26 -6.8611 1.00000 27 -6.7799 1.00000 28 -6.7758 1.00000 29 -6.7362 1.00000 30 -6.7145 1.00000 31 -6.7092 1.00000 32 -6.6095 1.00000 33 -6.6014 1.00000 34 -6.5688 1.00000 35 -6.4989 1.00000 36 -6.4959 1.00000 37 -6.4808 1.00000 38 -6.4175 1.00000 39 -6.3875 1.00000 40 -6.3777 1.00000 41 -6.3714 1.00000 42 -6.3531 1.00000 43 -6.3472 1.00000 44 -6.2484 1.00000 45 -6.2445 1.00000 46 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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) -37.65097 E6 (eV) : -19.8935 E8 (eV) : -17.7575 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385310.05308384552.23561************ -212.86440 314.27114 144.62020 Hartree395478.44908394884.90140************ -80.63485 212.26831 182.07358 E(xc) -2991.41877 -2992.14584 -3011.00268 -0.50659 0.35205 -0.21114 Local ************************798772.74576 265.25515 -518.93932 -336.97703 n-local 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-.226E+01 0.193E-04 -.147E-03 0.211E-02 ----------------------------------------------------------------------------------------------- -.158E+02 0.897E+01 0.291E+02 0.853E-13 0.483E-12 -.136E-10 0.158E+02 -.897E+01 -.287E+02 -.439E-03 -.395E-03 -.343E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08480 6.40077 29.04191 -0.005345 0.005377 -0.090290 9.69935 8.80041 29.04175 -0.001121 -0.002904 -0.093334 8.31388 6.40079 29.04181 0.004074 0.006426 -0.089925 6.92753 8.80104 29.03972 -0.002264 0.003619 -0.113533 12.47065 3.99976 29.04302 -0.001844 -0.000526 -0.076788 11.08416 1.59938 29.04012 -0.006930 0.001325 -0.108415 9.69933 3.99973 29.04002 -0.000452 -0.002489 -0.110455 2.76962 1.59968 29.04287 -0.003730 0.003841 -0.082263 15.24261 8.80199 29.04025 -0.001838 0.008811 -0.105186 13.85662 6.40110 29.04255 -0.003201 0.004214 -0.077058 12.47112 8.80097 29.04025 0.001062 0.003800 -0.106527 5.54184 6.40105 29.04224 -0.000162 0.005600 -0.079611 8.31448 1.59918 29.04008 0.006161 -0.000707 -0.109197 6.92816 3.99986 29.04231 0.002074 0.001424 -0.081789 5.54215 1.59920 29.04273 0.000218 -0.000757 -0.079542 4.15568 4.00000 29.04172 -0.003991 0.001857 -0.087281 12.47086 7.19892 2.27232 0.001327 -0.012459 0.036881 11.08621 4.80034 2.27189 0.009496 -0.001705 0.033039 9.69960 7.19988 2.27488 0.003127 -0.005161 0.062491 2.77269 4.79764 2.27948 0.016396 -0.016554 0.095327 11.08423 9.60035 2.27213 -0.005801 -0.003674 0.034109 4.15484 2.40211 2.27855 -0.007206 0.012003 0.086746 8.31475 9.60090 2.27132 0.008712 0.000539 0.026876 1.38935 2.40205 2.27613 0.039097 0.017237 0.063687 8.31402 4.80065 2.27087 0.001907 0.000083 0.027654 6.92847 7.20038 2.27127 0.004478 -0.003029 0.035253 5.53903 4.79828 2.27630 -0.015269 -0.013245 0.070537 4.15585 7.19630 2.27311 -0.000344 -0.033969 0.046088 9.70081 2.39824 2.27172 0.011779 -0.006801 0.033138 13.85779 9.60143 2.27160 0.003773 0.000874 0.030322 6.92412 2.40080 2.27303 -0.027530 0.010145 0.041676 11.08552 0.00025 2.27065 0.007140 0.004111 0.021806 5.53187 3.19747 4.53846 0.006319 0.002172 0.050532 4.15824 5.58854 4.54429 0.003958 0.005656 0.059238 2.78346 3.20154 4.55479 -0.007768 -0.005162 0.052476 12.47159 5.59599 4.52741 -0.002306 0.000304 0.052364 6.93364 0.79611 4.52040 0.001497 0.002705 0.041672 11.08994 7.99579 4.52422 0.004421 0.004925 0.039127 4.15721 0.79063 4.52517 -0.001026 -0.000580 0.050856 13.86225 7.99682 4.51909 0.001304 0.002352 0.039892 9.70107 5.59207 4.52728 -0.002540 -0.006284 0.042614 8.31996 3.18852 4.51367 -0.001836 -0.001891 0.032091 6.93224 5.59957 4.52004 0.002376 0.000611 0.041421 11.09024 3.19240 4.52052 -0.002293 -0.001796 0.045627 8.31374 7.99571 4.52534 -0.006539 0.002121 0.040680 1.38424 0.79701 4.51970 -0.001233 0.000205 0.041278 5.54017 7.99977 4.51642 -0.000672 0.001052 0.038831 9.70209 0.79427 4.53016 0.002047 0.002236 0.034173 6.95498 3.98587 6.77937 -0.013325 0.000809 -0.001646 5.55406 1.56594 6.81511 -0.003042 0.004177 0.009000 4.15717 3.98142 6.88222 -0.009589 0.004790 -0.049329 8.32088 1.58491 6.83455 0.000150 -0.003345 0.002656 5.55695 6.40780 6.81185 -0.009307 -0.009336 0.013209 15.24664 8.79131 6.82690 0.001221 0.003793 -0.003003 13.84948 6.40442 6.82051 0.004907 -0.005629 0.002676 12.47666 8.78755 6.82442 -0.002581 0.001974 -0.004221 2.76470 1.56685 6.81852 0.003175 0.007917 0.009241 12.45324 3.99033 6.82174 0.004858 -0.000906 0.003437 11.08697 1.58689 6.82731 -0.004138 -0.001099 0.001650 9.70590 3.98783 6.82939 0.005893 0.003247 -0.000594 9.70314 8.78220 6.82569 -0.004646 -0.000446 -0.004046 8.32103 6.39001 6.83858 0.000610 0.002843 0.010928 6.93120 8.78785 6.82335 0.000522 -0.002021 -0.005297 11.08494 6.39044 6.82813 -0.003352 -0.001241 -0.004745 7.24784 3.38920 9.58550 0.103928 -0.039464 -0.113402 7.24450 4.91183 9.22801 0.077470 0.020366 -0.208287 5.18479 4.14998 9.38182 -0.295079 -0.036877 -0.171554 3.79984 4.93044 9.32007 -0.091391 0.075540 0.029905 6.76854 4.22656 9.75647 -0.330807 0.047735 -0.810365 4.20931 4.06650 9.12199 0.107805 -0.057216 0.082442 8.48315 4.47693 11.75228 1.270038 0.330097 0.066126 6.46261 5.70230 12.45896 -0.900196 2.401735 0.493418 7.07437 4.51587 12.00796 0.057373 -2.743372 0.694497 ----------------------------------------------------------------------------------- total drift: 0.000176 0.000276 0.000591 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2776746270 eV energy without entropy= -455.2794599442 energy(sigma->0) = -455.27826973 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.203 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.203 7.794 4 0.376 0.215 7.204 7.794 5 0.375 0.215 7.203 7.794 6 0.376 0.215 7.205 7.795 7 0.375 0.215 7.203 7.794 8 0.375 0.215 7.203 7.794 9 0.375 0.215 7.205 7.795 10 0.375 0.215 7.203 7.794 11 0.375 0.215 7.204 7.794 12 0.375 0.215 7.203 7.794 13 0.375 0.215 7.205 7.795 14 0.376 0.215 7.203 7.794 15 0.375 0.215 7.203 7.794 16 0.376 0.214 7.203 7.794 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.199 7.840 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.839 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.840 26 0.367 0.275 7.198 7.840 27 0.366 0.275 7.198 7.838 28 0.365 0.274 7.201 7.841 29 0.367 0.276 7.196 7.838 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.842 32 0.366 0.275 7.197 7.838 33 0.366 0.275 7.197 7.838 34 0.365 0.273 7.197 7.836 35 0.366 0.274 7.194 7.834 36 0.366 0.273 7.198 7.837 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.836 39 0.366 0.274 7.198 7.838 40 0.366 0.273 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.839 49 0.378 0.224 7.215 7.817 50 0.375 0.214 7.210 7.799 51 0.355 0.239 7.168 7.761 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.213 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 7.792 62 0.377 0.217 7.204 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.154 0.617 0.351 2.122 66 1.142 0.624 0.344 2.111 67 1.127 0.713 0.329 2.169 68 1.171 0.626 0.351 2.148 69 0.147 0.644 0.000 0.791 70 0.147 0.639 0.000 0.786 71 0.154 0.628 0.000 0.782 72 0.154 0.630 0.000 0.784 73 0.520 0.705 0.128 1.353 -------------------------------------------------- tot 29.43 21.52 462.35 513.30 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): 6293.291 User time (sec): 5171.010 System time (sec): 1122.281 Elapsed time (sec): 6304.874 Maximum memory used (kb): 215860. Average memory used (kb): N/A Minor page faults: 199791 Major page faults: 0 Voluntary context switches: 3035