vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.04 05:59:22 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 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.81 18 2.81 19 2.81 2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.81 21 2.81 19 2.81 3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.81 26 2.81 19 2.81 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 2 2.77 3 2.77 32 2.81 23 2.81 26 2.81 5 0.917 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.81 24 2.81 20 2.82 6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.81 32 2.81 24 2.83 7 0.667 0.417 0.999- 14 2.77 6 2.77 5 2.77 13 2.77 3 2.77 1 2.77 25 2.81 18 2.81 29 2.81 8 0.166 0.167 0.999- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.81 24 2.81 22 2.82 9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.81 32 2.81 28 2.82 10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.81 28 2.81 20 2.83 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.81 21 2.81 17 2.81 12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.81 28 2.81 27 2.82 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.81 29 2.81 31 2.82 14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.81 31 2.81 27 2.82 15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.81 21 2.81 22 2.82 16 0.167 0.417 0.999- 8 2.77 5 2.77 10 2.77 12 2.77 15 2.77 14 2.77 27 2.81 22 2.82 20 2.82 17 0.750 0.750 0.079- 38 2.75 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.81 1 2.81 11 2.81 18 0.750 0.500 0.079- 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 2.78 5 2.81 1 2.81 7 2.81 19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.81 3 2.81 2 2.81 20 0.001 0.499 0.079- 36 2.75 22 2.76 34 2.76 24 2.76 27 2.76 35 2.76 28 2.76 18 2.78 17 2.78 16 2.82 5 2.82 10 2.83 21 0.500 1.000 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78 22 2.78 15 2.81 2 2.81 11 2.81 22 0.249 0.251 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 35 2.76 31 2.77 23 2.77 21 2.78 16 2.82 8 2.82 15 2.82 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.81 2 2.81 4 2.81 24 0.001 0.251 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.77 29 2.78 32 2.78 8 2.81 5 2.81 6 2.83 25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.78 29 2.78 27 2.78 14 2.81 3 2.81 7 2.81 26 0.250 0.750 0.079- 47 2.75 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 2.81 12 2.81 4 2.81 27 0.250 0.500 0.079- 43 2.75 20 2.76 34 2.76 33 2.76 22 2.76 28 2.76 31 2.76 25 2.78 26 2.78 16 2.81 14 2.82 12 2.82 28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.76 17 2.77 34 2.77 26 2.77 30 2.78 32 2.78 10 2.81 12 2.81 9 2.82 29 0.750 0.250 0.079- 42 2.75 44 2.76 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.81 13 2.81 7 2.81 30 0.750 0.000 0.079- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78 28 2.78 9 2.81 13 2.81 11 2.81 31 0.499 0.250 0.079- 42 2.75 37 2.76 27 2.76 22 2.77 33 2.77 21 2.77 25 2.78 30 2.78 29 2.78 15 2.81 14 2.81 13 2.82 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.81 9 2.81 4 2.81 33 0.333 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 49 2.77 31 2.77 39 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.81 34 0.084 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.76 28 2.77 43 2.77 36 2.77 40 2.78 47 2.78 53 2.78 55 2.79 51 2.82 35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.76 20 2.76 36 2.77 24 2.77 39 2.77 44 2.78 46 2.78 58 2.78 57 2.79 51 2.80 36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.79 64 2.79 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 56 2.80 52 2.81 38 0.584 0.833 0.156- 19 2.75 17 2.75 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.79 61 2.79 64 2.80 39 0.334 0.082 0.156- 21 2.76 22 2.76 23 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 2.80 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77 34 2.78 55 2.79 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 19 2.76 25 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.80 42 0.584 0.332 0.156- 29 2.75 31 2.75 49 2.76 25 2.76 37 2.76 48 2.76 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- 27 2.75 25 2.75 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77 35 2.78 58 2.79 60 2.80 59 2.80 45 0.333 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.79 62 2.81 46 0.083 0.083 0.156- 24 2.75 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 0.156- 28 2.75 26 2.75 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 32 2.76 30 2.76 29 2.76 42 2.76 47 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.79 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.60 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 53 2.79 50 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 39 2.79 57 2.79 51 2.79 49 2.80 33 2.80 51 0.168 0.415 0.236- 68 2.65 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.80 33 2.81 34 2.82 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 62 2.76 54 2.76 34 2.78 43 2.79 47 2.79 55 2.79 49 2.79 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 34 2.79 58 2.79 36 2.79 53 2.79 40 2.79 51 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.79 40 2.80 37 2.80 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 46 2.79 51 2.79 39 2.79 35 2.79 50 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 44 2.79 55 2.79 51 2.79 36 2.79 57 2.80 59 0.917 0.165 0.235- 52 2.77 58 2.77 57 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80 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 2.79 45 2.79 39 2.80 62 0.418 0.665 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.80 43 2.81 45 2.81 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 61 2.77 62 2.77 59 2.77 45 2.79 47 2.80 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 36 2.79 41 2.80 38 2.80 65 0.478 0.352 0.330- 69 1.00 66 1.62 67 2.22 66 0.398 0.515 0.316- 69 1.04 65 1.62 67 2.25 49 2.60 67 0.251 0.432 0.323- 70 1.03 69 1.54 68 1.59 65 2.22 66 2.25 51 2.71 68 0.086 0.512 0.321- 70 0.97 67 1.59 51 2.65 69 0.385 0.438 0.332- 65 1.00 66 1.04 67 1.54 70 0.166 0.422 0.314- 68 0.97 67 1.03 71 0.527 0.470 0.405- 72 0.290 0.592 0.427- 73 0.406 0.469 0.421- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666457330 0.666744740 0.999113400 0.416630230 0.916565740 0.999101870 0.416626230 0.666746300 0.999118060 0.166544430 0.916701480 0.998955210 0.916526600 0.416582210 0.999175020 0.916397020 0.166571840 0.998964000 0.666609460 0.416590090 0.998970280 0.166484230 0.166654750 0.999158200 0.916417440 0.916940300 0.998992900 0.916445160 0.666834290 0.999162630 0.666582430 0.916705100 0.998985100 0.166528540 0.666815410 0.999158610 0.666852180 0.166546750 0.998966110 0.416728410 0.416622430 0.999156120 0.416737150 0.166558000 0.999163560 0.166547580 0.416662780 0.999067370 0.750090300 0.749589940 0.078570050 0.750118280 0.500025240 0.078534250 0.500051910 0.749832400 0.078794840 0.000784000 0.499366140 0.079122450 0.499780930 0.999867760 0.078548090 0.249408100 0.250548300 0.079034920 0.250172040 0.999987540 0.078487570 0.000729440 0.250548240 0.078844170 0.499955870 0.500105920 0.078483330 0.250123190 0.749918130 0.078518190 0.249570820 0.499511560 0.078908600 0.000465190 0.748878040 0.078664120 0.750406470 0.249611540 0.078528560 0.750053770 0.000084620 0.078527440 0.499013170 0.250275910 0.078637210 0.999894350 0.000155480 0.078459600 0.332585990 0.333076640 0.156346360 0.084114930 0.582089000 0.156573390 0.084371720 0.333438020 0.156883790 0.833569530 0.582828510 0.156005240 0.583968700 0.082990810 0.155757870 0.583971150 0.832855620 0.155867290 0.333832520 0.082441980 0.155926410 0.833973020 0.832890430 0.155716620 0.583897500 0.582363220 0.155975630 0.584368720 0.332134660 0.155545350 0.333748370 0.583126020 0.155773030 0.834100960 0.332507490 0.155767000 0.333458920 0.832830120 0.155911300 0.083389850 0.083055760 0.155723830 0.083178300 0.833168180 0.155634280 0.833788050 0.082785540 0.156070240 0.419714160 0.415209480 0.233354120 0.419379810 0.163242660 0.234532700 0.167847090 0.414620700 0.236462910 0.668045120 0.165115000 0.235181140 0.167661870 0.667163300 0.234470040 0.917465070 0.915676220 0.234895770 0.915889820 0.666889050 0.234702340 0.667792710 0.915235400 0.234800000 0.167850770 0.163348620 0.234631250 0.915673590 0.415592460 0.234724040 0.917411820 0.165260090 0.234917720 0.667800990 0.415377830 0.234983740 0.417891820 0.914685840 0.234843430 0.417828600 0.665491790 0.235356760 0.167647060 0.915241090 0.234764120 0.667117570 0.665560710 0.234927340 0.478364850 0.351767100 0.329967690 0.398255390 0.514712220 0.315938300 0.250955560 0.432085320 0.322756490 0.085680810 0.512431690 0.320985480 0.385026540 0.437941640 0.331972870 0.166006610 0.422380300 0.314003930 0.526950040 0.470475330 0.405155120 0.290158940 0.592406700 0.426930020 0.405697090 0.468677890 0.421174570 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66645733 0.66674474 0.99911340 0.41663023 0.91656574 0.99910187 0.41662623 0.66674630 0.99911806 0.16654443 0.91670148 0.99895521 0.91652660 0.41658221 0.99917502 0.91639702 0.16657184 0.99896400 0.66660946 0.41659009 0.99897028 0.16648423 0.16665475 0.99915820 0.91641744 0.91694030 0.99899290 0.91644516 0.66683429 0.99916263 0.66658243 0.91670510 0.99898510 0.16652854 0.66681541 0.99915861 0.66685218 0.16654675 0.99896611 0.41672841 0.41662243 0.99915612 0.41673715 0.16655800 0.99916356 0.16654758 0.41666278 0.99906737 0.75009030 0.74958994 0.07857005 0.75011828 0.50002524 0.07853425 0.50005191 0.74983240 0.07879484 0.00078400 0.49936614 0.07912245 0.49978093 0.99986776 0.07854809 0.24940810 0.25054830 0.07903492 0.25017204 0.99998754 0.07848757 0.00072944 0.25054824 0.07884417 0.49995587 0.50010592 0.07848333 0.25012319 0.74991813 0.07851819 0.24957082 0.49951156 0.07890860 0.00046519 0.74887804 0.07866412 0.75040647 0.24961154 0.07852856 0.75005377 0.00008462 0.07852744 0.49901317 0.25027591 0.07863721 0.99989435 0.00015548 0.07845960 0.33258599 0.33307664 0.15634636 0.08411493 0.58208900 0.15657339 0.08437172 0.33343802 0.15688379 0.83356953 0.58282851 0.15600524 0.58396870 0.08299081 0.15575787 0.58397115 0.83285562 0.15586729 0.33383252 0.08244198 0.15592641 0.83397302 0.83289043 0.15571662 0.58389750 0.58236322 0.15597563 0.58436872 0.33213466 0.15554535 0.33374837 0.58312602 0.15577303 0.83410096 0.33250749 0.15576700 0.33345892 0.83283012 0.15591130 0.08338985 0.08305576 0.15572383 0.08317830 0.83316818 0.15563428 0.83378805 0.08278554 0.15607024 0.41971416 0.41520948 0.23335412 0.41937981 0.16324266 0.23453270 0.16784709 0.41462070 0.23646291 0.66804512 0.16511500 0.23518114 0.16766187 0.66716330 0.23447004 0.91746507 0.91567622 0.23489577 0.91588982 0.66688905 0.23470234 0.66779271 0.91523540 0.23480000 0.16785077 0.16334862 0.23463125 0.91567359 0.41559246 0.23472404 0.91741182 0.16526009 0.23491772 0.66780099 0.41537783 0.23498374 0.41789182 0.91468584 0.23484343 0.41782860 0.66549179 0.23535676 0.16764706 0.91524109 0.23476412 0.66711757 0.66556071 0.23492734 0.47836485 0.35176710 0.32996769 0.39825539 0.51471222 0.31593830 0.25095556 0.43208532 0.32275649 0.08568081 0.51243169 0.32098548 0.38502654 0.43794164 0.33197287 0.16600661 0.42238030 0.31400393 0.52695004 0.47047533 0.40515512 0.29015894 0.59240670 0.42693002 0.40569709 0.46867789 0.42117457 position of ions in cartesian coordinates (Angst): 11.08501189 6.40177432 29.02665214 9.70007404 8.80043991 29.02631717 8.31516812 6.40178930 29.02678753 6.92815026 8.80174322 29.02205634 12.47074140 3.99982952 29.02844235 11.08338478 1.59934569 29.02231171 9.69997875 3.99990518 29.02249416 2.76963628 1.60014176 29.02795369 15.24324121 8.80403626 29.02315133 13.85709838 6.40263414 29.02808239 12.47204162 8.80177798 29.02292472 5.54274315 6.40245286 29.02796560 8.31656701 1.59910479 29.02237301 6.92975181 4.00021570 29.02789326 5.54362905 1.59921281 29.02810941 4.15624565 4.00060312 29.02531486 12.47149049 7.19721558 2.28264931 11.08835127 4.80101087 2.28160923 9.70068393 7.19954357 2.28918000 2.77690336 4.79468249 2.29869786 11.08373812 9.60026734 2.28201132 4.15406464 2.40564879 2.29615490 8.31701332 9.60141741 2.28025306 1.39698887 2.40564821 2.29061315 8.31527289 4.80178552 2.28012988 6.93022445 7.20036671 2.28114265 5.53598408 4.79607875 2.29248500 4.15652549 7.19038025 2.28538227 9.70339058 2.39665445 2.28144392 8.31624022 0.00081248 2.28141138 6.91990110 2.40303342 2.28460047 11.08659055 0.00149285 2.27944047 5.53374131 3.19804770 4.54223855 4.15935508 5.58894910 4.54883432 2.78381781 3.20151750 4.55785219 12.47258272 5.59604953 4.53232820 6.93445798 0.79683934 4.52514150 11.09132322 7.99669409 4.52832042 4.15818076 0.79156973 4.53003799 13.86326192 7.99702832 4.52394309 9.70191458 5.59158203 4.53146795 8.32000944 3.18900324 4.51896728 6.93276474 5.59890609 4.52558194 11.09083257 3.19258298 4.52540675 8.31377783 7.99644925 4.52959901 1.38495038 0.79746296 4.52415256 5.54081564 7.99969515 4.52155091 9.70304222 0.79486843 4.53421660 6.95502191 3.98664921 6.77949957 5.55454953 1.56738045 6.81374016 4.15933302 3.98099601 6.86981741 8.32185618 1.58535779 6.83257891 5.55723678 6.40579314 6.81191974 15.24784882 8.79189915 6.82428822 13.85124494 6.40315992 6.81866861 12.47731267 8.78766660 6.82150587 2.76645961 1.56839783 6.81660328 12.45579754 3.99032640 6.81929905 11.08736414 1.58675088 6.82492592 9.70646902 3.98826562 6.82684396 9.70364003 8.78238998 6.82276762 8.32154436 6.38974408 6.83768109 6.93227941 8.78772124 6.82046347 11.08576830 6.39040582 6.82520540 7.25358658 3.37750484 9.58635662 7.26869914 4.94202845 9.17876903 5.17756256 4.14868321 9.37685388 3.79057402 4.92013186 9.32540177 6.69645833 4.20491288 9.64461193 4.18194276 4.05550010 9.12257092 8.45029886 4.51728631 11.77073266 6.50094007 5.68801488 12.40334599 7.09601551 4.50002813 12.23613629 -------------------------------------------------------------------------------------------------------- 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 4760 (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) : 0.4219649E+04 (-0.2538294E+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 244, dipolmoment 0.000000 0.000000 -0.000312 electrons x Angstroem Tr[quadrupol] -14409.553614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000987 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65119438 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399643.87596995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82825259 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00318369 eigenvalues EBANDS = 2455.69909041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4219.64936552 eV energy without entropy = 4219.64618184 energy(sigma->0) = 4219.64830430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4325446E+04 (-0.3930237E+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 244, dipolmoment 0.000000 0.000000 -0.000312 electrons x Angstroem Tr[quadrupol] -14409.553614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000987 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65119438 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399643.87596995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82825259 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00041623 eigenvalues EBANDS = -1869.74358555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.79691034 eV energy without entropy = -105.79649412 energy(sigma->0) = -105.79677160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3212026E+03 (-0.3006652E+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 244, dipolmoment 0.000000 0.000000 -0.000312 electrons x Angstroem Tr[quadrupol] -14409.553614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000987 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65119438 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399643.87596995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82825259 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01419734 eigenvalues EBANDS = -2190.96084607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.99955730 eV energy without entropy = -427.01375464 energy(sigma->0) = -427.00428974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.8393976E+01 (-0.8301839E+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 244, dipolmoment 0.000000 0.000000 -0.000312 electrons x Angstroem Tr[quadrupol] -14409.553614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000987 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65119438 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399643.87596995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82825259 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01484794 eigenvalues EBANDS = -2199.35547284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.39353348 eV energy without entropy = -435.40838141 energy(sigma->0) = -435.39848279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.2821540E+00 (-0.2815015E+00) number of electron 674.0000014 magnetization 69.8779480 augmentation part 188.3826701 magnetization 53.6153196 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.000312 electrons x Angstroem Tr[quadrupol] -14409.553614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10262E+02 rms(broyden)= 0.10261E+02 rms(prec ) = 0.10335E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65119438 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399643.87596995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82825259 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01485201 eigenvalues EBANDS = -2199.63763089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.67568745 eV energy without entropy = -435.69053946 energy(sigma->0) = -435.68063812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9695 total energy-change (2. order) : 0.5032562E+02 (-0.1108516E+02) number of electron 674.0000015 magnetization 66.8308938 augmentation part 199.1982699 magnetization 48.5489343 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.631076 electrons x Angstroem Tr[quadrupol] -14394.976292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011651 eV added-field ion interaction 9.528621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71530E+01 rms(broyden)= 0.71525E+01 rms(prec ) = 0.74562E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9913 0.9913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.16915038 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -398789.95876215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.06667962 PAW double counting = 52317.63961600 -50609.65898992 entropy T*S EENTRO = 0.00680603 eigenvalues EBANDS = -2928.10625745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.35006677 eV energy without entropy = -385.35687281 energy(sigma->0) = -385.35233545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10470 total energy-change (2. order) :-0.2233445E+03 (-0.2442056E+02) number of electron 674.0000014 magnetization 64.7687315 augmentation part 188.8149650 magnetization 45.1449479 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -4.254187 electrons x Angstroem Tr[quadrupol] -14419.414068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.529470 eV added-field ion interaction -89.619918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11219E+02 rms(broyden)= 0.11219E+02 rms(prec ) = 0.14092E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7712 1.2687 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1263.50279221 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399736.49226691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.47187307 PAW double counting = 57261.89607586 -55593.85234036 entropy T*S EENTRO = -0.01247278 eigenvalues EBANDS = -2053.69995958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -608.69460778 eV energy without entropy = -608.68213500 energy(sigma->0) = -608.69045018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10343 total energy-change (2. order) : 0.7287942E+02 (-0.1247853E+02) number of electron 674.0000015 magnetization 62.5929190 augmentation part 196.4813334 magnetization 48.7098206 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.787811 electrons x Angstroem Tr[quadrupol] -14419.844519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.419745 eV added-field ion interaction 136.302335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93005E+01 rms(broyden)= 0.93001E+01 rms(prec ) = 0.11514E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7402 1.6144 0.4351 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1489.53477177 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399311.75194353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.88036474 PAW double counting = 59967.24163623 -58329.47268222 entropy T*S EENTRO = -0.00205715 eigenvalues EBANDS = -2602.73696640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -535.81518585 eV energy without entropy = -535.81312870 energy(sigma->0) = -535.81450014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) : 0.1464557E+03 (-0.6144951E+01) number of electron 674.0000014 magnetization 59.9461396 augmentation part 202.4010081 magnetization 47.0181585 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.195139 electrons x Angstroem Tr[quadrupol] -14398.514333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001114 eV added-field ion interaction -4.693088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41661E+01 rms(broyden)= 0.41655E+01 rms(prec ) = 0.53893E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7769 1.9402 0.6497 0.3771 0.1405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.95797887 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -398791.77354016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.93751452 PAW double counting = 62176.30962043 -60562.49153349 entropy T*S EENTRO = -0.01130343 eigenvalues EBANDS = -2813.77988185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.35945440 eV energy without entropy = -389.34815097 energy(sigma->0) = -389.35568659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10089 total energy-change (2. order) :-0.1111432E+02 (-0.3117337E+01) number of electron 674.0000015 magnetization 58.7167003 augmentation part 200.6719996 magnetization 43.2767254 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.030392 electrons x Angstroem Tr[quadrupol] -14413.904074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031061 eV added-field ion interaction 43.226738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47535E+01 rms(broyden)= 0.47532E+01 rms(prec ) = 0.60792E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7333 2.0908 0.7007 0.3695 0.3695 0.1358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.84785820 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399180.13473353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.91081919 PAW double counting = 62863.76274867 -61246.72424167 entropy T*S EENTRO = -0.01447881 eigenvalues EBANDS = -2489.61343891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.47377615 eV energy without entropy = -400.45929734 energy(sigma->0) = -400.46894988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9859 total energy-change (2. order) : 0.2675655E+02 (-0.1103398E+01) number of electron 674.0000014 magnetization 57.3651037 augmentation part 201.1594897 magnetization 41.4896373 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.216743 electrons x Angstroem Tr[quadrupol] -14408.803444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction -5.212655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17591E+01 rms(broyden)= 0.17589E+01 rms(prec ) = 0.19076E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7016 1.9455 0.7817 0.7817 0.2835 0.2835 0.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.43815148 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399132.55952535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.36233337 PAW double counting = 63209.10581308 -61594.76103123 entropy T*S EENTRO = -0.01532568 eigenvalues EBANDS = -2459.77933076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.71722438 eV energy without entropy = -373.70189870 energy(sigma->0) = -373.71211582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10233 total energy-change (2. order) :-0.1178877E+01 (-0.2752112E+00) number of electron 674.0000015 magnetization 56.1795338 augmentation part 200.8625526 magnetization 39.7364590 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.046846 electrons x Angstroem Tr[quadrupol] -14410.294410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -2.244791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12778E+01 rms(broyden)= 0.12777E+01 rms(prec ) = 0.13399E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6902 1.9728 0.8273 0.8273 0.4986 0.2855 0.2855 0.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40732615 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399184.37360176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.12307480 PAW double counting = 62819.16868941 -61198.46963221 entropy T*S EENTRO = -0.00369379 eigenvalues EBANDS = -2418.23995496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.89610165 eV energy without entropy = -374.89240786 energy(sigma->0) = -374.89487039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.3122989E+01 (-0.1330577E+00) number of electron 674.0000015 magnetization 54.3015668 augmentation part 200.8919983 magnetization 38.5862876 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.044613 electrons x Angstroem Tr[quadrupol] -14409.812355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 2.137828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13149E+01 rms(broyden)= 0.13149E+01 rms(prec ) = 0.13925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6935 2.0180 0.9516 0.9516 0.6581 0.1341 0.2957 0.2957 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.78995027 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399174.67994696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.94136778 PAW double counting = 62924.25570531 -61304.19436452 entropy T*S EENTRO = -0.00852052 eigenvalues EBANDS = -2432.61497249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.01909041 eV energy without entropy = -378.01056989 energy(sigma->0) = -378.01625023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10120 total energy-change (2. order) :-0.1978388E+01 (-0.7694662E-01) number of electron 674.0000014 magnetization 50.6560182 augmentation part 200.8580992 magnetization 34.4725855 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.182197 electrons x Angstroem Tr[quadrupol] -14409.702792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000971 eV added-field ion interaction 7.643477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93593E+00 rms(broyden)= 0.93591E+00 rms(prec ) = 0.96398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7576 2.1659 1.1596 1.1596 0.8486 0.5673 0.2863 0.2863 0.1341 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.29468695 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399177.15871689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.36873973 PAW double counting = 63089.88614510 -61470.85925428 entropy T*S EENTRO = 0.00179205 eigenvalues EBANDS = -2435.02256180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.99747843 eV energy without entropy = -379.99927048 energy(sigma->0) = -379.99807578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.7087557E+01 (-0.1375455E+00) number of electron 674.0000014 magnetization 48.7907345 augmentation part 200.7930964 magnetization 33.0208992 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.158857 electrons x Angstroem Tr[quadrupol] -14409.683264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000738 eV added-field ion interaction 10.456085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11821E+01 rms(broyden)= 0.11820E+01 rms(prec ) = 0.14018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7210 2.1531 1.1318 1.1318 0.9813 0.5749 0.3453 0.2784 0.2784 0.1341 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.10752770 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399200.07097996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.17414446 PAW double counting = 63181.85361052 -61562.45199428 entropy T*S EENTRO = -0.00932501 eigenvalues EBANDS = -2418.17970955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.08503542 eV energy without entropy = -387.07571041 energy(sigma->0) = -387.08192708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10528 total energy-change (2. order) :-0.1816255E+01 (-0.7852639E-01) number of electron 674.0000014 magnetization 46.8745186 augmentation part 200.5051958 magnetization 31.5637825 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.139811 electrons x Angstroem Tr[quadrupol] -14410.557760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000572 eV added-field ion interaction 5.448187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90526E+00 rms(broyden)= 0.90524E+00 rms(prec ) = 0.10852E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7232 1.8113 1.8113 0.8587 0.8587 0.7104 0.7104 0.1341 0.2889 0.2889 0.2749 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.09979626 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399242.32606134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.34198973 PAW double counting = 63123.19627534 -61502.32070891 entropy T*S EENTRO = -0.01208815 eigenvalues EBANDS = -2373.37218447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.90129083 eV energy without entropy = -388.88920268 energy(sigma->0) = -388.89726145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10932 total energy-change (2. order) :-0.2826701E+01 (-0.7652712E-01) number of electron 674.0000014 magnetization 44.6725767 augmentation part 200.3165257 magnetization 30.1983545 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.085141 electrons x Angstroem Tr[quadrupol] -14412.134235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction 4.841950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68961E+00 rms(broyden)= 0.68959E+00 rms(prec ) = 0.73186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7255 1.9575 1.9575 0.8972 0.8972 0.7382 0.7382 0.1341 0.2916 0.2916 0.3356 0.2651 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.49391883 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399281.12077527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.35882706 PAW double counting = 63034.22313717 -61412.10151626 entropy T*S EENTRO = -0.01018354 eigenvalues EBANDS = -2336.06309038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.72799169 eV energy without entropy = -391.71780815 energy(sigma->0) = -391.72459718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11074 total energy-change (2. order) :-0.3100951E+01 (-0.5952643E-01) number of electron 674.0000014 magnetization 41.0215446 augmentation part 200.2672975 magnetization 27.3939815 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.054505 electrons x Angstroem Tr[quadrupol] -14413.182537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction 3.262322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61852E+00 rms(broyden)= 0.61850E+00 rms(prec ) = 0.64431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7343 2.0273 2.0273 0.9332 0.9332 0.7929 0.7929 0.5482 0.1341 0.3478 0.2852 0.2852 0.2060 0.2328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.91441619 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399304.31465015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.13794279 PAW double counting = 62998.56602634 -61376.17836926 entropy T*S EENTRO = -0.01883385 eigenvalues EBANDS = -2312.42716565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.82894288 eV energy without entropy = -394.81010903 energy(sigma->0) = -394.82266493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11776 total energy-change (2. order) :-0.3690781E+01 (-0.1035207E+00) number of electron 674.0000015 magnetization 36.9793186 augmentation part 200.2537560 magnetization 24.5952786 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.008285 electrons x Angstroem Tr[quadrupol] -14414.310719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.471156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60587E+00 rms(broyden)= 0.60586E+00 rms(prec ) = 0.65578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7830 2.3081 2.3081 1.0975 1.0975 0.8061 0.8061 0.6173 0.5073 0.1341 0.2862 0.2862 0.2832 0.2213 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12333486 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399328.85024033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.60071872 PAW double counting = 62987.71826352 -61365.57717830 entropy T*S EENTRO = -0.02221058 eigenvalues EBANDS = -2286.00410289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.51972430 eV energy without entropy = -398.49751372 energy(sigma->0) = -398.51232078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12204 total energy-change (2. order) :-0.3402511E+01 (-0.1222681E+00) number of electron 674.0000014 magnetization 30.0165714 augmentation part 200.1911172 magnetization 19.1772342 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.095607 electrons x Angstroem Tr[quadrupol] -14415.291406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction -5.437159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53776E+00 rms(broyden)= 0.53774E+00 rms(prec ) = 0.55899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8861 3.9100 2.3948 1.2131 1.2131 0.7848 0.7848 0.7482 0.5565 0.1341 0.2866 0.2866 0.3147 0.2570 0.2048 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.21475473 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399354.22485847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.30228651 PAW double counting = 62939.92009284 -61317.58767708 entropy T*S EENTRO = -0.01398685 eigenvalues EBANDS = -2256.02453721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.92223483 eV energy without entropy = -401.90824798 energy(sigma->0) = -401.91757254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13117 total energy-change (2. order) :-0.5415317E+01 (-0.2738370E+00) number of electron 674.0000014 magnetization 25.1972668 augmentation part 199.9956737 magnetization 16.7177948 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.301108 electrons x Angstroem Tr[quadrupol] -14417.318631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002652 eV added-field ion interaction -15.327178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48505E+00 rms(broyden)= 0.48503E+00 rms(prec ) = 0.50296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 5.6097 2.3806 1.3057 1.3057 0.7897 0.7897 0.7337 0.5249 0.5106 0.1341 0.2872 0.2872 0.3221 0.2498 0.2055 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.32235077 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399403.05142525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.55648363 PAW double counting = 62782.40273933 -61158.90881390 entropy T*S EENTRO = -0.01557653 eigenvalues EBANDS = -2200.13500032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.33755156 eV energy without entropy = -407.32197503 energy(sigma->0) = -407.33235939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12298 total energy-change (2. order) :-0.3021037E+01 (-0.1211134E+00) number of electron 674.0000014 magnetization 21.9893951 augmentation part 199.8548629 magnetization 15.6917012 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.404978 electrons x Angstroem Tr[quadrupol] -14418.998412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004798 eV added-field ion interaction -19.406164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55481E+00 rms(broyden)= 0.55480E+00 rms(prec ) = 0.58107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9744 6.1855 2.4303 1.3504 1.3504 0.8052 0.8052 0.7026 0.5758 0.4762 0.3346 0.2875 0.2875 0.1341 0.2566 0.2085 0.2027 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.24121881 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399431.99007473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.30210414 PAW double counting = 62686.22686874 -61062.31865361 entropy T*S EENTRO = -0.03040588 eigenvalues EBANDS = -2168.28133721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35858903 eV energy without entropy = -410.32818315 energy(sigma->0) = -410.34845374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11397 total energy-change (2. order) :-0.1567885E+01 (-0.4337964E-01) number of electron 674.0000014 magnetization 22.2407279 augmentation part 199.8014722 magnetization 17.5605102 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.466033 electrons x Angstroem Tr[quadrupol] -14420.215904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006354 eV added-field ion interaction -19.550905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58900E+00 rms(broyden)= 0.58899E+00 rms(prec ) = 0.63626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 6.1540 2.3693 1.3205 1.3205 0.7991 0.7991 0.7169 0.5647 0.5647 0.3096 0.2870 0.2870 0.3263 0.1341 0.2585 0.2116 0.2043 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.09492198 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399447.64756816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04519417 PAW double counting = 62613.60847125 -60989.44859360 entropy T*S EENTRO = -0.02455367 eigenvalues EBANDS = -2153.04603702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.92647434 eV energy without entropy = -411.90192067 energy(sigma->0) = -411.91828979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10555 total energy-change (2. order) :-0.9278545E-01 (-0.2360454E-02) number of electron 674.0000014 magnetization 23.3276154 augmentation part 199.8060943 magnetization 18.5170315 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.454201 electrons x Angstroem Tr[quadrupol] -14420.245223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006035 eV added-field ion interaction -17.699365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59144E+00 rms(broyden)= 0.59144E+00 rms(prec ) = 0.64163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 6.1690 2.3256 1.2952 1.2952 0.9854 0.8049 0.8049 0.6773 0.6197 0.6197 0.3363 0.2862 0.2862 0.1341 0.2800 0.2401 0.2051 0.1966 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.94678022 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399446.96068331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.93806222 PAW double counting = 62620.60001703 -60996.48118908 entropy T*S EENTRO = -0.02533961 eigenvalues EBANDS = -2155.52859797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.01925980 eV energy without entropy = -411.99392019 energy(sigma->0) = -412.01081326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10521 total energy-change (2. order) : 0.3851472E+00 (-0.3324400E-02) number of electron 674.0000014 magnetization 24.1195023 augmentation part 199.8279214 magnetization 18.7528662 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.420841 electrons x Angstroem Tr[quadrupol] -14419.988701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005181 eV added-field ion interaction -16.399382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58609E+00 rms(broyden)= 0.58609E+00 rms(prec ) = 0.63796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9329 5.9863 2.3418 1.7367 1.2957 1.2957 0.8145 0.8145 0.6464 0.6464 0.5656 0.1341 0.3582 0.2857 0.2857 0.3038 0.3038 0.2545 0.2053 0.2007 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.24761775 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399443.10125521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.24591472 PAW double counting = 62640.92492882 -61016.96136115 entropy T*S EENTRO = -0.02836404 eigenvalues EBANDS = -2160.45328423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.63411264 eV energy without entropy = -411.60574859 energy(sigma->0) = -411.62465796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10401 total energy-change (2. order) : 0.1935923E+00 (-0.1368310E-02) number of electron 674.0000014 magnetization 27.7291833 augmentation part 199.8319284 magnetization 21.9252344 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.409281 electrons x Angstroem Tr[quadrupol] -14419.802752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004901 eV added-field ion interaction -15.948907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56683E+00 rms(broyden)= 0.56683E+00 rms(prec ) = 0.61203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9873 5.8950 3.2389 2.3510 1.3147 1.3147 0.8329 0.8329 0.6110 0.6110 0.5618 0.5160 0.5160 0.1341 0.2868 0.2868 0.3261 0.2719 0.2450 0.2052 0.1985 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.69837358 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399440.65598466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.41236844 PAW double counting = 62641.33381923 -61017.33780388 entropy T*S EENTRO = -0.02980275 eigenvalues EBANDS = -2163.35318096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.44052030 eV energy without entropy = -411.41071755 energy(sigma->0) = -411.43058605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13926 total energy-change (2. order) : 0.4990758E+00 (-0.1283106E-01) number of electron 674.0000014 magnetization 31.5269719 augmentation part 199.8571266 magnetization 23.6648529 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.373167 electrons x Angstroem Tr[quadrupol] -14419.061114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004074 eV added-field ion interaction -14.541627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51053E+00 rms(broyden)= 0.51053E+00 rms(prec ) = 0.53581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 6.3150 4.8712 2.3052 1.3566 1.3566 0.8648 0.8648 0.6592 0.6592 0.6713 0.6713 0.6058 0.1341 0.2864 0.2864 0.3390 0.2990 0.2484 0.2217 0.2049 0.1981 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.10648033 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399430.61944929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.97345279 PAW double counting = 62638.45472376 -61014.33999850 entropy T*S EENTRO = -0.01872976 eigenvalues EBANDS = -2174.98961456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94144452 eV energy without entropy = -410.92271476 energy(sigma->0) = -410.93520127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14745 total energy-change (2. order) :-0.1904763E+00 (-0.1717163E-01) number of electron 674.0000014 magnetization 35.3810268 augmentation part 199.8870147 magnetization 26.0084348 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.353149 electrons x Angstroem Tr[quadrupol] -14418.598090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003649 eV added-field ion interaction -13.761544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62191E+00 rms(broyden)= 0.62190E+00 rms(prec ) = 0.65247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1085 6.2388 6.4113 2.3096 1.3640 1.3640 0.9023 0.9023 0.7117 0.7117 0.6901 0.6901 0.5979 0.3549 0.2863 0.2863 0.3063 0.1341 0.2468 0.2324 0.2050 0.1985 0.1846 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.88698799 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399420.84762073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.13927510 PAW double counting = 62660.74156000 -61036.98991953 entropy T*S EENTRO = -0.00817875 eigenvalues EBANDS = -2185.54571566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.13192086 eV energy without entropy = -411.12374211 energy(sigma->0) = -411.12919461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13898 total energy-change (2. order) : 0.4653667E+00 (-0.1008307E-01) number of electron 674.0000014 magnetization 25.3057708 augmentation part 199.9068525 magnetization 15.1439771 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.323354 electrons x Angstroem Tr[quadrupol] -14418.281792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003059 eV added-field ion interaction -12.600497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78593E+00 rms(broyden)= 0.78592E+00 rms(prec ) = 0.82557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0256 8.1611 2.2088 1.8000 1.8000 1.4101 1.4101 0.8754 0.8754 0.7345 0.7345 0.6759 0.6759 0.6078 0.3515 0.2864 0.2864 0.1341 0.3124 0.2489 0.2489 0.2049 0.1993 0.1909 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.04862519 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399414.21758823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.92764710 PAW double counting = 62694.76234704 -61071.37903791 entropy T*S EENTRO = 0.00281657 eigenvalues EBANDS = -2193.30305467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.66655420 eV energy without entropy = -410.66937077 energy(sigma->0) = -410.66749306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15669 total energy-change (2. order) :-0.1401467E+01 (-0.5315704E-01) number of electron 674.0000014 magnetization 20.7235331 augmentation part 199.9027292 magnetization 13.4906603 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.438901 electrons x Angstroem Tr[quadrupol] -14419.810055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005636 eV added-field ion interaction -17.103122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57042E+00 rms(broyden)= 0.57041E+00 rms(prec ) = 0.62139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 10.0804 2.2052 2.2052 2.1437 1.5348 1.5348 0.9534 0.9534 0.7770 0.7770 0.7011 0.7011 0.5248 0.5248 0.1341 0.2865 0.2865 0.3338 0.3052 0.2547 0.2467 0.2051 0.1990 0.1824 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.54342366 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399429.73913488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.07661163 PAW double counting = 62637.34665222 -61014.03261915 entropy T*S EENTRO = -0.02201921 eigenvalues EBANDS = -2172.73262581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.06802084 eV energy without entropy = -412.04600163 energy(sigma->0) = -412.06068110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15433 total energy-change (2. order) :-0.9016601E+00 (-0.3047188E-01) number of electron 674.0000014 magnetization 15.8131189 augmentation part 199.9173817 magnetization 10.6630857 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.507886 electrons x Angstroem Tr[quadrupol] -14420.393663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007546 eV added-field ion interaction -18.276004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62281E+00 rms(broyden)= 0.62280E+00 rms(prec ) = 0.67715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2022 12.0275 2.3954 2.3954 2.1227 1.6477 1.6477 1.0540 1.0540 0.7939 0.7939 0.6695 0.6695 0.5320 0.5320 0.1341 0.3596 0.2866 0.2866 0.3088 0.2785 0.2467 0.2467 0.2050 0.1989 0.1877 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.36863085 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399420.84052866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.00388494 PAW double counting = 62621.15124677 -60998.28874010 entropy T*S EENTRO = -0.02729693 eigenvalues EBANDS = -2179.82856854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.96968097 eV energy without entropy = -412.94238404 energy(sigma->0) = -412.96058200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14996 total energy-change (2. order) :-0.6232232E+00 (-0.1895286E-01) number of electron 674.0000014 magnetization 9.1175811 augmentation part 199.9358074 magnetization 6.0447407 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.566273 electrons x Angstroem Tr[quadrupol] -14420.421203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009381 eV added-field ion interaction -20.377020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61873E+00 rms(broyden)= 0.61872E+00 rms(prec ) = 0.65321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 15.3628 2.3506 2.3506 2.1608 1.7244 1.7244 1.1178 1.1178 0.7942 0.7942 0.6504 0.6504 0.5349 0.5349 0.4623 0.2865 0.2865 0.1341 0.3202 0.3076 0.2498 0.2498 0.2049 0.1995 0.1816 0.1865 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.26578019 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399399.61007583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07262971 PAW double counting = 62589.88235342 -60967.32943044 entropy T*S EENTRO = -0.01026714 eigenvalues EBANDS = -2198.35558480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.59290419 eV energy without entropy = -413.58263705 energy(sigma->0) = -413.58948181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15140 total energy-change (2. order) :-0.9722789E+00 (-0.2338346E-01) number of electron 674.0000014 magnetization 5.4264001 augmentation part 199.9810613 magnetization 3.9607688 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.610929 electrons x Angstroem Tr[quadrupol] -14420.649761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010919 eV added-field ion interaction -21.983956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41312E+00 rms(broyden)= 0.41311E+00 rms(prec ) = 0.44403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 16.6117 2.2963 2.2963 2.1817 1.7341 1.7341 1.1322 1.1322 0.7915 0.7915 0.6492 0.6492 0.5434 0.5434 0.4745 0.2865 0.2865 0.3176 0.3092 0.1341 0.2507 0.2507 0.2066 0.2066 0.1978 0.1885 0.1812 0.1315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.65730579 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399382.92853667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85838448 PAW double counting = 62543.22671781 -60920.85425316 entropy T*S EENTRO = 0.01431000 eigenvalues EBANDS = -2213.03080201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.56518306 eV energy without entropy = -414.57949306 energy(sigma->0) = -414.56995306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12359 total energy-change (2. order) :-0.5047625E+00 (-0.5342176E-02) number of electron 674.0000014 magnetization 5.4207494 augmentation part 200.0138286 magnetization 4.4866614 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.625250 electrons x Angstroem Tr[quadrupol] -14420.732712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011437 eV added-field ion interaction -22.499297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30037E+00 rms(broyden)= 0.30037E+00 rms(prec ) = 0.34253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 16.7047 2.2876 2.2876 2.1880 1.7379 1.7379 1.1321 1.1321 0.7929 0.7929 0.6464 0.6464 0.5474 0.5474 0.4837 0.1174 0.2864 0.2864 0.3182 0.3109 0.1341 0.2544 0.2506 0.2332 0.2052 0.1987 0.1881 0.1814 0.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.14144666 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399374.69892760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25929011 PAW double counting = 62526.13905014 -60903.85178618 entropy T*S EENTRO = 0.01022055 eigenvalues EBANDS = -2220.56092999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06994560 eV energy without entropy = -415.08016615 energy(sigma->0) = -415.07335245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10723 total energy-change (2. order) : 0.4598904E-01 (-0.1936797E-03) number of electron 674.0000014 magnetization 5.0155007 augmentation part 200.0118720 magnetization 4.0797506 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.625832 electrons x Angstroem Tr[quadrupol] -14420.743485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011458 eV added-field ion interaction -22.520220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30106E+00 rms(broyden)= 0.30106E+00 rms(prec ) = 0.34315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 17.1075 2.2919 2.2919 2.1577 1.7799 1.7799 1.1398 1.1398 0.7877 0.7877 0.6462 0.6462 0.4730 0.4730 0.5434 0.5434 0.4755 0.2865 0.2865 0.1341 0.3251 0.3091 0.2776 0.2480 0.2480 0.2051 0.1989 0.1880 0.1815 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.12050240 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399374.94405235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30541738 PAW double counting = 62525.31482862 -60903.02507369 entropy T*S EENTRO = 0.01017742 eigenvalues EBANDS = -2220.29744706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.02395656 eV energy without entropy = -415.03413398 energy(sigma->0) = -415.02734904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.2056743E+00 (-0.5804422E-03) number of electron 674.0000014 magnetization 4.1912263 augmentation part 200.0117705 magnetization 3.3150857 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.608271 electrons x Angstroem Tr[quadrupol] -14420.400687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010824 eV added-field ion interaction -21.888294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27714E+00 rms(broyden)= 0.27714E+00 rms(prec ) = 0.32143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 18.4471 2.2830 2.2830 2.0764 2.0764 1.7043 1.1889 1.1889 1.0036 1.0036 0.7790 0.7790 0.6088 0.6088 0.6191 0.6191 0.5301 0.1341 0.2865 0.2865 0.3502 0.3163 0.3054 0.2805 0.2485 0.2485 0.2051 0.1990 0.1880 0.1816 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.75306254 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399364.18363995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07176424 PAW double counting = 62545.62432566 -60923.40896618 entropy T*S EENTRO = 0.00910718 eigenvalues EBANDS = -2231.58697506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22963086 eV energy without entropy = -415.23873804 energy(sigma->0) = -415.23266658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14811 total energy-change (2. order) :-0.5275797E+00 (-0.4360727E-02) number of electron 674.0000014 magnetization 3.8414146 augmentation part 200.0654921 magnetization 3.1112307 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.532731 electrons x Angstroem Tr[quadrupol] -14419.156338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008303 eV added-field ion interaction -14.401608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19959E+00 rms(broyden)= 0.19958E+00 rms(prec ) = 0.23113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 19.0645 2.2239 2.2239 2.2840 2.2840 1.3829 1.3829 1.4437 0.9937 0.9937 0.7736 0.7736 0.6142 0.6142 0.6262 0.6262 0.5079 0.3586 0.3586 0.1341 0.2865 0.2865 0.3107 0.3107 0.2850 0.2486 0.2486 0.2051 0.1989 0.1880 0.1816 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.24227051 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399318.55076087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.29401213 PAW double counting = 62608.57147752 -60986.93236865 entropy T*S EENTRO = 0.00702728 eigenvalues EBANDS = -2283.88055916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75721054 eV energy without entropy = -415.76423782 energy(sigma->0) = -415.75955297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13964 total energy-change (2. order) :-0.2912797E+00 (-0.2349305E-02) number of electron 674.0000014 magnetization 3.3736843 augmentation part 200.1093931 magnetization 2.7361741 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.471615 electrons x Angstroem Tr[quadrupol] -14418.075115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006507 eV added-field ion interaction -11.342293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15221E+00 rms(broyden)= 0.15221E+00 rms(prec ) = 0.17143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 19.9970 2.3841 2.3841 2.1386 2.1386 1.5343 1.5343 1.3882 0.9527 0.9527 0.7730 0.7730 0.6318 0.6318 0.6444 0.6444 0.4790 0.4790 0.4584 0.2865 0.2865 0.1341 0.3219 0.3120 0.2889 0.2486 0.2486 0.2051 0.1990 0.2094 0.1881 0.1816 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.30338070 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399284.16608849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83200237 PAW double counting = 62654.23621846 -61033.01126134 entropy T*S EENTRO = 0.00481255 eigenvalues EBANDS = -2320.73924519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04849024 eV energy without entropy = -416.05330279 energy(sigma->0) = -416.05009443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12084 total energy-change (2. order) :-0.1667028E+00 (-0.8296179E-03) number of electron 674.0000014 magnetization 2.5565574 augmentation part 200.1337882 magnetization 2.0425096 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.436034 electrons x Angstroem Tr[quadrupol] -14417.583099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005562 eV added-field ion interaction -7.884641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13408E+00 rms(broyden)= 0.13408E+00 rms(prec ) = 0.15008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 20.8930 2.4602 2.4602 2.0837 2.0837 1.5736 1.5736 1.4365 0.9336 0.9336 0.7806 0.7806 0.6861 0.6861 0.6574 0.6574 0.5157 0.5157 0.5043 0.1341 0.2865 0.2865 0.3397 0.3051 0.2972 0.2636 0.2485 0.2485 0.2051 0.1990 0.1880 0.1816 0.1699 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.76197801 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399265.49296851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58376972 PAW double counting = 62670.55689609 -61049.49430544 entropy T*S EENTRO = 0.00408909 eigenvalues EBANDS = -2342.62634274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21519307 eV energy without entropy = -416.21928216 energy(sigma->0) = -416.21655610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11682 total energy-change (2. order) :-0.1810379E+00 (-0.7509919E-03) number of electron 674.0000014 magnetization 1.6497370 augmentation part 200.1607724 magnetization 1.3213810 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.384625 electrons x Angstroem Tr[quadrupol] -14416.399360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004328 eV added-field ion interaction -17.283257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11856E+00 rms(broyden)= 0.11856E+00 rms(prec ) = 0.14124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 21.6921 2.6677 2.6677 2.0572 2.0572 1.6010 1.4811 1.4811 0.9602 0.9602 0.8544 0.8544 0.7329 0.7329 0.6814 0.6814 0.5675 0.5675 0.5695 0.1341 0.2865 0.2865 0.3522 0.3198 0.3198 0.2973 0.2544 0.2544 0.2466 0.2051 0.1990 0.1880 0.1816 0.1706 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.36459563 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399245.90675285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32247869 PAW double counting = 62680.35234203 -61059.40748063 entropy T*S EENTRO = 0.00178422 eigenvalues EBANDS = -2352.61488875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39623095 eV energy without entropy = -416.39801517 energy(sigma->0) = -416.39682569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12160 total energy-change (2. order) :-0.1621601E+00 (-0.9677474E-03) number of electron 674.0000014 magnetization 0.8162440 augmentation part 200.1887215 magnetization 0.7038133 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.327825 electrons x Angstroem Tr[quadrupol] -14415.368040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003144 eV added-field ion interaction -18.643395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97186E-01 rms(broyden)= 0.97183E-01 rms(prec ) = 0.11433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 22.2390 2.8744 2.8744 2.0598 2.0598 1.7959 1.4359 1.4359 0.9300 0.9300 0.9572 0.9572 0.7482 0.7482 0.7342 0.7342 0.5944 0.5678 0.5678 0.3695 0.3695 0.1341 0.2865 0.2865 0.3218 0.3012 0.2949 0.2555 0.2481 0.2481 0.2051 0.1990 0.1880 0.1816 0.1711 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.00564168 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399221.04253695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06224198 PAW double counting = 62682.76047808 -61061.89702903 entropy T*S EENTRO = 0.00106503 eigenvalues EBANDS = -2375.93994250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55839100 eV energy without entropy = -416.55945603 energy(sigma->0) = -416.55874601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12367 total energy-change (2. order) :-0.1829892E+00 (-0.1071309E-02) number of electron 674.0000014 magnetization 0.4543167 augmentation part 200.2184629 magnetization 0.5490266 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.273568 electrons x Angstroem Tr[quadrupol] -14414.307660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002189 eV added-field ion interaction -15.557814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69576E-01 rms(broyden)= 0.69573E-01 rms(prec ) = 0.74435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 22.8329 3.0425 3.0425 2.0631 2.0631 1.9589 1.5535 1.5535 0.9824 0.9824 0.9435 0.9435 0.7726 0.7726 0.7590 0.7590 0.6088 0.6088 0.6273 0.5377 0.1341 0.3743 0.2865 0.2865 0.3416 0.3069 0.3069 0.2766 0.2492 0.2492 0.2449 0.2051 0.1990 0.1880 0.1816 0.1710 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.09217786 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399189.66046449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76868998 PAW double counting = 62678.10004629 -61057.24619578 entropy T*S EENTRO = 0.00067830 eigenvalues EBANDS = -2410.28800307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74138020 eV energy without entropy = -416.74205850 energy(sigma->0) = -416.74160630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12045 total energy-change (2. order) :-0.1105530E+00 (-0.9457138E-03) number of electron 674.0000014 magnetization 0.3714326 augmentation part 200.2372958 magnetization 0.5538676 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.232603 electrons x Angstroem Tr[quadrupol] -14413.250585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001583 eV added-field ion interaction -12.534101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65424E-01 rms(broyden)= 0.65422E-01 rms(prec ) = 0.68006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 23.1138 3.1210 3.1210 2.0652 2.0652 1.6989 1.6989 1.4228 1.1425 1.1425 0.8237 0.8237 0.8058 0.8058 0.8332 0.8332 0.6279 0.6279 0.5212 0.5212 0.5219 0.3997 0.1341 0.2865 0.2865 0.3391 0.3131 0.2982 0.2690 0.2496 0.2496 0.2458 0.2051 0.1990 0.1880 0.1816 0.1710 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.11649756 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399158.91976335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57516653 PAW double counting = 62667.74959148 -61046.81786652 entropy T*S EENTRO = 0.00144967 eigenvalues EBANDS = -2444.04869926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85193318 eV energy without entropy = -416.85338285 energy(sigma->0) = -416.85241640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10621 total energy-change (2. order) : 0.2750513E-01 (-0.2046345E-03) number of electron 674.0000014 magnetization 0.3593271 augmentation part 200.2410463 magnetization 0.5372560 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.218791 electrons x Angstroem Tr[quadrupol] -14412.931272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001400 eV added-field ion interaction -11.137026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59801E-01 rms(broyden)= 0.59801E-01 rms(prec ) = 0.62181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 23.2662 3.2327 3.2327 2.0678 2.0678 1.8583 1.8583 1.4559 1.4559 1.0298 1.0298 0.8423 0.8423 0.7977 0.7977 0.6836 0.6836 0.7258 0.5738 0.5738 0.5617 0.4191 0.1341 0.2865 0.2865 0.3493 0.3163 0.3087 0.3087 0.2674 0.2493 0.2493 0.2437 0.2051 0.1990 0.1880 0.1816 0.1710 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.51375442 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399149.13989986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57706547 PAW double counting = 62665.28081943 -61044.34538761 entropy T*S EENTRO = 0.00153858 eigenvalues EBANDS = -2455.20400920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82442804 eV energy without entropy = -416.82596662 energy(sigma->0) = -416.82494090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.2172135E-01 (-0.3497211E-03) number of electron 674.0000014 magnetization 0.4463143 augmentation part 200.2395698 magnetization 0.5595653 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.197987 electrons x Angstroem Tr[quadrupol] -14412.427922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001147 eV added-field ion interaction -9.487360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51848E-01 rms(broyden)= 0.51847E-01 rms(prec ) = 0.54709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 23.2783 4.1397 2.0651 2.0651 2.2554 2.2554 1.7216 1.7216 1.5486 1.1301 1.1301 0.8620 0.8620 0.8126 0.8126 0.7534 0.7534 0.5919 0.5919 0.5991 0.5991 0.5425 0.1341 0.3661 0.2865 0.2865 0.3382 0.3235 0.3008 0.3008 0.2628 0.2493 0.2493 0.2444 0.2051 0.1990 0.1880 0.1816 0.1710 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.16367376 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399135.78158524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52608865 PAW double counting = 62668.18879507 -61047.30609331 entropy T*S EENTRO = 0.00115863 eigenvalues EBANDS = -2470.12987766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84614939 eV energy without entropy = -416.84730802 energy(sigma->0) = -416.84653560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11585 total energy-change (2. order) :-0.8240967E-01 (-0.4343311E-03) number of electron 674.0000014 magnetization 0.3902812 augmentation part 200.2343730 magnetization 0.4301362 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.189526 electrons x Angstroem Tr[quadrupol] -14411.982740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001051 eV added-field ion interaction -9.081876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41392E-01 rms(broyden)= 0.41391E-01 rms(prec ) = 0.42881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 23.3162 4.5271 2.4336 2.4336 2.0639 2.0639 1.8672 1.8672 1.2032 1.2032 1.1869 0.8588 0.8588 0.8050 0.8050 0.8170 0.8170 0.6180 0.6180 0.6016 0.6016 0.5543 0.3868 0.3868 0.1341 0.2865 0.2865 0.3319 0.3124 0.2931 0.2931 0.2593 0.2495 0.2495 0.2444 0.2051 0.1990 0.1880 0.1816 0.1710 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.56925418 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399125.45026349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43798714 PAW double counting = 62665.89394126 -61044.96179585 entropy T*S EENTRO = 0.00088998 eigenvalues EBANDS = -2480.91026298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92855907 eV energy without entropy = -416.92944905 energy(sigma->0) = -416.92885573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11512 total energy-change (2. order) :-0.9965111E-01 (-0.3910660E-03) number of electron 674.0000014 magnetization 0.1931809 augmentation part 200.2289236 magnetization 0.2045082 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.189511 electrons x Angstroem Tr[quadrupol] -14411.648504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001051 eV added-field ion interaction -9.081176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30172E-01 rms(broyden)= 0.30171E-01 rms(prec ) = 0.33811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 23.4226 5.7293 2.6494 2.6494 2.0638 2.0638 1.9623 1.9623 1.2576 1.2576 1.2117 0.8553 0.8553 0.8143 0.8143 0.7869 0.7869 0.8203 0.6238 0.6238 0.6061 0.6061 0.5441 0.3934 0.1341 0.2865 0.2865 0.3485 0.3156 0.3123 0.3039 0.2783 0.2520 0.2520 0.2477 0.2453 0.2051 0.1990 0.1880 0.1816 0.1710 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.56995417 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399117.89469734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34105197 PAW double counting = 62662.49015737 -61041.48767113 entropy T*S EENTRO = 0.00078438 eigenvalues EBANDS = -2488.53948029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02821018 eV energy without entropy = -417.02899456 energy(sigma->0) = -417.02847164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12316 total energy-change (2. order) :-0.1175984E+00 (-0.7325533E-03) number of electron 674.0000014 magnetization 0.1127864 augmentation part 200.2226714 magnetization 0.1172991 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.186882 electrons x Angstroem Tr[quadrupol] -14411.243579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001022 eV added-field ion interaction -8.397593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26159E-01 rms(broyden)= 0.26158E-01 rms(prec ) = 0.30931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4630 23.4911 7.8463 2.6813 2.6813 2.0639 2.0639 1.9471 1.9471 1.5440 1.2943 1.2943 0.8550 0.8550 0.8638 0.8638 0.7830 0.7830 0.8069 0.6484 0.6484 0.5913 0.5913 0.5583 0.4738 0.1341 0.2865 0.2865 0.3648 0.3515 0.3205 0.3040 0.3010 0.2760 0.2506 0.2506 0.2498 0.2449 0.2051 0.1990 0.1880 0.1816 0.1710 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25356652 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399107.92276651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22498006 PAW double counting = 62665.50729281 -61044.47434836 entropy T*S EENTRO = 0.00076515 eigenvalues EBANDS = -2499.22698899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14580862 eV energy without entropy = -417.14657377 energy(sigma->0) = -417.14606367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12001 total energy-change (2. order) :-0.9545260E-01 (-0.5233506E-03) number of electron 674.0000014 magnetization 0.0921592 augmentation part 200.2186930 magnetization 0.0889085 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.174180 electrons x Angstroem Tr[quadrupol] -14410.545726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000888 eV added-field ion interaction -13.543444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16158E-01 rms(broyden)= 0.16157E-01 rms(prec ) = 0.17830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 23.4947 9.6488 2.8187 2.8187 2.0643 2.0643 1.9237 1.8599 1.8599 1.3036 1.3036 0.8564 0.8564 0.8958 0.8958 0.7922 0.7922 0.7340 0.7340 0.6537 0.6537 0.5912 0.5912 0.5354 0.3971 0.1341 0.3635 0.2865 0.2865 0.3283 0.3099 0.3099 0.3020 0.2707 0.2506 0.2506 0.2487 0.2447 0.2051 0.1990 0.1880 0.1816 0.1710 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.10784956 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399100.07736808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12810750 PAW double counting = 62669.79972062 -61048.75892940 entropy T*S EENTRO = 0.00071221 eigenvalues EBANDS = -2501.93304434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24126122 eV energy without entropy = -417.24197343 energy(sigma->0) = -417.24149862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11295 total energy-change (2. order) :-0.5535054E-01 (-0.1728357E-03) number of electron 674.0000014 magnetization 0.0002341 augmentation part 200.2165504 magnetization -0.0082061 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.199409 electrons x Angstroem Tr[quadrupol] -14410.693029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001163 eV added-field ion interaction -11.935316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28663E-01 rms(broyden)= 0.28662E-01 rms(prec ) = 0.39964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 23.7032 9.8662 2.0300 2.0300 2.3282 2.0931 1.8611 1.6228 1.6228 1.2812 0.8586 0.8586 0.9357 0.9357 0.7431 0.7431 0.6222 0.6222 0.5475 0.5475 0.5543 0.0820 0.3749 0.3531 0.3531 0.1669 0.1706 0.1827 0.1882 0.1992 0.2056 0.3133 0.3133 0.2949 0.2949 0.2671 0.2446 0.2486 0.2486 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.71570130 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399100.72289703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08383594 PAW double counting = 62669.87414835 -61048.81747103 entropy T*S EENTRO = 0.00067697 eigenvalues EBANDS = -2502.92229697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29661176 eV energy without entropy = -417.29728873 energy(sigma->0) = -417.29683742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10798 total energy-change (2. order) :-0.1543815E-01 (-0.6900725E-04) number of electron 674.0000014 magnetization -0.0018222 augmentation part 200.2134602 magnetization 0.0004657 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.221253 electrons x Angstroem Tr[quadrupol] -14410.991921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001432 eV added-field ion interaction -10.602223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20563E-01 rms(broyden)= 0.20563E-01 rms(prec ) = 0.28535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5265 23.6745 10.2243 2.0259 2.0259 2.4443 2.4443 1.8039 1.8039 1.6399 1.4247 0.8469 0.8469 0.9272 0.9272 0.7432 0.7432 0.6488 0.6488 0.5568 0.5568 0.5629 0.0803 0.3845 0.3683 0.3455 0.3201 0.3201 0.1669 0.1707 0.1827 0.1882 0.1992 0.2057 0.3048 0.3010 0.2809 0.2559 0.2487 0.2487 0.2445 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.04852607 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399105.44885672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08090984 PAW double counting = 62666.74681579 -61045.67223941 entropy T*S EENTRO = 0.00088716 eigenvalues EBANDS = -2499.55978335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31204991 eV energy without entropy = -417.31293707 energy(sigma->0) = -417.31234563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9972 total energy-change (2. order) :-0.1910604E-01 (-0.2106331E-04) number of electron 674.0000014 magnetization -0.0120818 augmentation part 200.2132893 magnetization -0.0064893 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.226910 electrons x Angstroem Tr[quadrupol] -14411.101980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001506 eV added-field ion interaction -9.519252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11495E-01 rms(broyden)= 0.11494E-01 rms(prec ) = 0.15584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 23.5910 10.5718 2.0271 2.0271 2.4976 2.4976 1.9005 1.9005 1.6881 1.4938 0.8520 0.8520 0.9298 0.9298 0.8492 0.7448 0.7448 0.6947 0.5555 0.5555 0.5443 0.5443 0.0560 0.3848 0.3582 0.3510 0.3082 0.3082 0.2996 0.2996 0.1707 0.1669 0.1822 0.1881 0.2056 0.1992 0.2675 0.2542 0.2486 0.2486 0.2449 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.13142235 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399106.55522928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06108274 PAW double counting = 62667.46209061 -61046.40267989 entropy T*S EENTRO = 0.00088315 eigenvalues EBANDS = -2499.52041634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33115595 eV energy without entropy = -417.33203910 energy(sigma->0) = -417.33145033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10842 total energy-change (2. order) :-0.1826355E-01 (-0.2386673E-04) number of electron 674.0000014 magnetization -0.0625890 augmentation part 200.2122738 magnetization -0.0505388 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.235899 electrons x Angstroem Tr[quadrupol] -14411.239958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001628 eV added-field ion interaction -9.192528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63964E-02 rms(broyden)= 0.63956E-02 rms(prec ) = 0.72319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 23.6632 10.6312 2.0255 2.0255 2.4650 2.4650 1.8365 1.8365 1.8431 1.6772 1.1015 0.8648 0.8648 0.9281 0.9281 0.7439 0.7439 0.6475 0.5692 0.5692 0.5331 0.5331 0.0547 0.4528 0.3694 0.3670 0.3497 0.1669 0.1707 0.3079 0.3079 0.3059 0.2985 0.1823 0.1881 0.2056 0.1993 0.2696 0.2524 0.2498 0.2498 0.2430 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.45802478 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399109.42401710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04954904 PAW double counting = 62668.08064709 -61047.03155579 entropy T*S EENTRO = 0.00087718 eigenvalues EBANDS = -2496.97463540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34941950 eV energy without entropy = -417.35029667 energy(sigma->0) = -417.34971189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10043 total energy-change (2. order) :-0.1043937E-01 (-0.1134403E-04) number of electron 674.0000014 magnetization -0.1074005 augmentation part 200.2122455 magnetization -0.0819904 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.243943 electrons x Angstroem Tr[quadrupol] -14411.349919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001741 eV added-field ion interaction -8.778145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53804E-02 rms(broyden)= 0.53801E-02 rms(prec ) = 0.61774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5272 23.8436 10.8370 2.0246 2.0246 2.6360 2.5761 2.5761 1.7437 1.7437 1.6632 1.4888 0.8509 0.8509 0.9360 0.9360 0.7415 0.7415 0.6896 0.6896 0.5763 0.5763 0.6014 0.0562 0.5248 0.3923 0.3607 0.3389 0.3389 0.1669 0.1708 0.3075 0.3075 0.3005 0.3005 0.1822 0.1881 0.1992 0.2056 0.2703 0.2496 0.2496 0.2514 0.2412 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.87229517 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399111.46216965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04513702 PAW double counting = 62667.20545731 -61046.15287227 entropy T*S EENTRO = 0.00087923 eigenvalues EBANDS = -2495.36027639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35985887 eV energy without entropy = -417.36073810 energy(sigma->0) = -417.36015194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9616 total energy-change (2. order) :-0.1047795E-01 (-0.1249435E-04) number of electron 674.0000014 magnetization -0.0647745 augmentation part 200.2128833 magnetization -0.0299380 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.252178 electrons x Angstroem Tr[quadrupol] -14411.443683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001860 eV added-field ion interaction -8.322096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64430E-02 rms(broyden)= 0.64428E-02 rms(prec ) = 0.77037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 19.2699 10.4368 2.7401 2.7401 2.0849 2.0849 1.9939 1.6910 1.6910 1.1619 0.7676 0.7676 0.8724 0.8724 0.7397 0.6096 0.6096 0.5606 0.5606 0.0728 0.4564 0.4564 0.3642 0.3642 0.3659 0.1667 0.1704 0.1985 0.1879 0.1827 0.3236 0.3052 0.3052 0.2930 0.2704 0.2415 0.2447 0.2488 0.2488 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.32822438 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399113.05321501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03833086 PAW double counting = 62665.31071864 -61044.25060052 entropy T*S EENTRO = 0.00093058 eigenvalues EBANDS = -2494.23641645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37033681 eV energy without entropy = -417.37126740 energy(sigma->0) = -417.37064701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9047 total energy-change (2. order) :-0.4283540E-02 (-0.8660855E-05) number of electron 674.0000014 magnetization -0.0541587 augmentation part 200.2126045 magnetization -0.0296036 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.256781 electrons x Angstroem Tr[quadrupol] -14411.082736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001929 eV added-field ion interaction -16.135373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42904E-02 rms(broyden)= 0.42902E-02 rms(prec ) = 0.54382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 19.2631 10.6353 3.2785 2.0921 2.0921 2.6892 2.2168 1.7856 1.7856 1.2277 0.7775 0.7775 0.8381 0.8381 0.8372 0.6106 0.6106 0.6317 0.5161 0.5064 0.5064 0.0736 0.4087 0.3595 0.3595 0.3435 0.1667 0.1705 0.1828 0.1879 0.1985 0.3155 0.3120 0.2990 0.2786 0.2693 0.2504 0.2488 0.2488 0.2414 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.51487897 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399114.00010163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03630899 PAW double counting = 62664.90073995 -61043.83987233 entropy T*S EENTRO = 0.00091115 eigenvalues EBANDS = -2485.47917616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37462035 eV energy without entropy = -417.37553151 energy(sigma->0) = -417.37492407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8336 total energy-change (2. order) :-0.2094130E-02 (-0.5045909E-05) number of electron 674.0000014 magnetization -0.0387684 augmentation part 200.2126792 magnetization -0.0187868 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.261458 electrons x Angstroem Tr[quadrupol] -14410.991933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002000 eV added-field ion interaction -18.769603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39387E-02 rms(broyden)= 0.39386E-02 rms(prec ) = 0.51701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 19.1173 10.9945 3.7407 2.0904 2.0904 2.3294 2.3294 1.9249 1.9249 1.2585 0.7723 0.7723 0.9333 0.8726 0.8726 0.6959 0.5958 0.5958 0.5733 0.5733 0.0770 0.4266 0.4266 0.3981 0.3660 0.3660 0.3364 0.1668 0.1705 0.1832 0.1885 0.1984 0.3128 0.3128 0.2975 0.2735 0.2675 0.2414 0.2501 0.2489 0.2489 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.88057826 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399114.89932403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03576057 PAW double counting = 62664.38512763 -61043.32346457 entropy T*S EENTRO = 0.00089759 eigenvalues EBANDS = -2481.94798065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37671448 eV energy without entropy = -417.37761208 energy(sigma->0) = -417.37701368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7475 total energy-change (2. order) :-0.9916977E-03 (-0.2500393E-05) number of electron 674.0000014 magnetization -0.0243188 augmentation part 200.2124365 magnetization -0.0111692 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.263077 electrons x Angstroem Tr[quadrupol] -14411.045576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002025 eV added-field ion interaction -18.100876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20990E-02 rms(broyden)= 0.20987E-02 rms(prec ) = 0.25815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 19.4585 11.3839 4.0282 2.0645 2.0645 2.3193 2.3193 2.0085 2.0085 1.3168 0.7773 0.7773 0.9146 0.9146 0.8754 0.8754 0.6155 0.6155 0.6023 0.5617 0.5617 0.0774 0.4675 0.4108 0.3629 0.3629 0.1668 0.1705 0.1832 0.1884 0.1989 0.3438 0.3302 0.3091 0.2979 0.3014 0.2698 0.2619 0.2512 0.2512 0.2401 0.2424 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.54928008 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399115.40006745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03622182 PAW double counting = 62664.09724602 -61043.03414846 entropy T*S EENTRO = 0.00092220 eigenvalues EBANDS = -2482.11885110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37770618 eV energy without entropy = -417.37862838 energy(sigma->0) = -417.37801358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6783 total energy-change (2. order) :-0.5199277E-03 (-0.1144962E-05) number of electron 674.0000014 magnetization -0.0206861 augmentation part 200.2123414 magnetization -0.0123032 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.263635 electrons x Angstroem Tr[quadrupol] -14411.097488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002033 eV added-field ion interaction -17.352673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14546E-02 rms(broyden)= 0.14542E-02 rms(prec ) = 0.15632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 19.5155 11.4474 4.1616 2.0711 2.0711 2.3340 2.3340 2.0321 2.0321 1.3260 1.0446 1.0446 0.7795 0.7795 0.7971 0.7971 0.6535 0.6535 0.6724 0.5636 0.5636 0.0688 0.4668 0.4042 0.3728 0.3728 0.3609 0.1668 0.1706 0.1829 0.1882 0.1989 0.3398 0.3344 0.2941 0.3062 0.3027 0.2698 0.2623 0.2511 0.2511 0.2405 0.2450 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.29747510 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399115.79074995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03656089 PAW double counting = 62664.06991500 -61043.00595800 entropy T*S EENTRO = 0.00092969 eigenvalues EBANDS = -2482.47808955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37822611 eV energy without entropy = -417.37915580 energy(sigma->0) = -417.37853601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6510 total energy-change (2. order) :-0.1960212E-03 (-0.5225826E-06) number of electron 674.0000014 magnetization -0.0145275 augmentation part 200.2122877 magnetization -0.0075603 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.264124 electrons x Angstroem Tr[quadrupol] -14411.145622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002041 eV added-field ion interaction -16.596807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11518E-02 rms(broyden)= 0.11515E-02 rms(prec ) = 0.12771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 11.6771 10.4362 2.9740 1.7578 1.7578 2.3079 2.0780 2.0780 1.9961 1.0310 1.0310 0.9437 0.9437 0.7736 0.7736 0.8781 0.6941 0.5524 0.5524 0.5226 0.5226 0.0622 0.4121 0.3663 0.3488 0.1667 0.1707 0.1825 0.1887 0.3153 0.3153 0.3040 0.2854 0.2745 0.2655 0.2369 0.2547 0.2443 0.2443 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.05333325 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.07669591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03686007 PAW double counting = 62664.10833049 -61043.04390897 entropy T*S EENTRO = 0.00093251 eigenvalues EBANDS = -2482.94896428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37842213 eV energy without entropy = -417.37935464 energy(sigma->0) = -417.37873297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5695 total energy-change (2. order) :-0.2311331E-04 (-0.2553698E-06) number of electron 674.0000014 magnetization -0.0105905 augmentation part 200.2120769 magnetization -0.0055487 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.264690 electrons x Angstroem Tr[quadrupol] -14411.151103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002050 eV added-field ion interaction -16.632405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80774E-03 rms(broyden)= 0.80723E-03 rms(prec ) = 0.88867E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2741 11.8689 10.4230 3.0294 1.7747 1.7747 2.2993 2.1246 2.1246 1.8964 1.3243 0.7601 0.7601 1.0053 0.9957 0.9162 0.9162 0.7438 0.5845 0.5845 0.5198 0.5198 0.0508 0.4811 0.3827 0.3482 0.3482 0.1707 0.1667 0.1828 0.1891 0.3152 0.3152 0.3049 0.2871 0.2322 0.2701 0.2637 0.2534 0.2413 0.2442 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.01772622 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.32417556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03747294 PAW double counting = 62664.21318389 -61043.14860766 entropy T*S EENTRO = 0.00092805 eigenvalues EBANDS = -2482.66666384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37844524 eV energy without entropy = -417.37937330 energy(sigma->0) = -417.37875460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4483 total energy-change (2. order) :-0.3969899E-04 (-0.1603716E-06) number of electron 674.0000014 magnetization -0.0081287 augmentation part 200.2120291 magnetization -0.0043458 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.264989 electrons x Angstroem Tr[quadrupol] -14411.154853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002054 eV added-field ion interaction -16.651167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62527E-03 rms(broyden)= 0.62466E-03 rms(prec ) = 0.71564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 11.8762 10.4251 3.1939 1.8286 1.8286 2.2975 2.2083 2.2083 1.7519 1.7519 0.7714 0.7714 1.0164 1.0164 0.9167 0.9167 0.7613 0.0498 0.6195 0.6195 0.5186 0.5186 0.5034 0.3896 0.1707 0.1668 0.1822 0.1883 0.3759 0.3541 0.3315 0.3149 0.3149 0.3043 0.2871 0.2310 0.2701 0.2635 0.2532 0.2413 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.99895968 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.49782698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03788636 PAW double counting = 62664.36337649 -61043.29911137 entropy T*S EENTRO = 0.00092608 eigenvalues EBANDS = -2482.47438591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37848494 eV energy without entropy = -417.37941102 energy(sigma->0) = -417.37879364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4389 total energy-change (2. order) :-0.3987767E-04 (-0.1595780E-06) number of electron 674.0000014 magnetization -0.0062770 augmentation part 200.2119455 magnetization -0.0031151 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.265269 electrons x Angstroem Tr[quadrupol] -14411.159714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002059 eV added-field ion interaction -16.668769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46648E-03 rms(broyden)= 0.46567E-03 rms(prec ) = 0.49154E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 11.9226 10.4634 3.2036 1.8249 1.8249 2.2828 2.2828 2.3110 1.8286 1.8286 0.7765 0.7765 1.0070 1.0070 0.9175 0.9175 0.8320 0.6394 0.6394 0.0531 0.5298 0.5298 0.5217 0.4490 0.1706 0.1668 0.1827 0.1886 0.3816 0.3513 0.3513 0.2181 0.3166 0.3166 0.3043 0.2860 0.2860 0.2701 0.2627 0.2526 0.2429 0.2429 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.98135318 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.69837908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03837848 PAW double counting = 62664.48508427 -61043.42104935 entropy T*S EENTRO = 0.00092349 eigenvalues EBANDS = -2482.25652653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37852482 eV energy without entropy = -417.37944831 energy(sigma->0) = -417.37883265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3848 total energy-change (2. order) :-0.3085230E-04 (-0.7918307E-07) number of electron 674.0000014 magnetization -0.0049029 augmentation part 200.2119108 magnetization -0.0022727 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.265203 electrons x Angstroem Tr[quadrupol] -14411.160078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002058 eV added-field ion interaction -16.664630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37900E-03 rms(broyden)= 0.37802E-03 rms(prec ) = 0.40688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2599 12.0064 10.4739 3.2507 1.8392 1.8392 2.3500 2.3500 2.2326 1.8587 1.8587 1.1611 0.7671 0.7671 0.9077 0.9077 0.9637 0.9637 0.7117 0.6713 0.5727 0.5295 0.5295 0.0532 0.5018 0.3984 0.3779 0.3515 0.3515 0.1667 0.1707 0.1812 0.1888 0.1950 0.3183 0.3138 0.3044 0.2877 0.2705 0.2652 0.2420 0.2420 0.2445 0.2457 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.98549372 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.74380540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03847274 PAW double counting = 62664.51504285 -61043.45092293 entropy T*S EENTRO = 0.00092981 eigenvalues EBANDS = -2482.21545716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37855567 eV energy without entropy = -417.37948548 energy(sigma->0) = -417.37886561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) :-0.7680808E-04 (-0.4718876E-07) number of electron 674.0000014 magnetization -0.0045059 augmentation part 200.2118850 magnetization -0.0024038 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.265058 electrons x Angstroem Tr[quadrupol] -14411.158567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002055 eV added-field ion interaction -16.655488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25733E-03 rms(broyden)= 0.25589E-03 rms(prec ) = 0.27612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1649 11.3085 5.4385 3.5159 2.9317 2.4050 1.8314 1.8314 1.3044 1.3044 1.4359 1.4359 1.0135 1.0135 0.6134 0.6134 0.7194 0.6061 0.6061 0.6271 0.0516 0.5282 0.5282 0.4270 0.3755 0.3633 0.1666 0.1712 0.1872 0.1905 0.3349 0.3181 0.3118 0.2975 0.2775 0.2621 0.2667 0.2529 0.2402 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.99463787 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.76050856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03843381 PAW double counting = 62664.51328510 -61043.44913233 entropy T*S EENTRO = 0.00092463 eigenvalues EBANDS = -2482.20796371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37863248 eV energy without entropy = -417.37955711 energy(sigma->0) = -417.37894069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3333 total energy-change (2. order) :-0.7186901E-04 (-0.4469548E-07) number of electron 674.0000014 magnetization -0.0043576 augmentation part 200.2118947 magnetization -0.0026355 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.265044 electrons x Angstroem Tr[quadrupol] -14411.117638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002055 eV added-field ion interaction -17.445444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22467E-03 rms(broyden)= 0.22302E-03 rms(prec ) = 0.23404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1781 11.3512 5.5903 3.5023 3.5023 2.3918 1.8451 1.8451 1.7686 1.3041 1.3041 1.4110 1.0770 0.9992 0.6284 0.6284 0.7488 0.7098 0.6638 0.5948 0.0522 0.5178 0.5178 0.4388 0.4388 0.3690 0.1666 0.1711 0.1870 0.1896 0.3545 0.3253 0.3183 0.3116 0.2956 0.2772 0.2667 0.2583 0.2528 0.2393 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.20468171 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.78908864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03837792 PAW double counting = 62664.50122479 -61043.43707458 entropy T*S EENTRO = 0.00092600 eigenvalues EBANDS = -2481.38944225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37870435 eV energy without entropy = -417.37963035 energy(sigma->0) = -417.37901302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4140 total energy-change (2. order) :-0.7482256E-04 (-0.9749514E-07) number of electron 674.0000014 magnetization -0.0037978 augmentation part 200.2119327 magnetization -0.0023394 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.263769 electrons x Angstroem Tr[quadrupol] -14411.677269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002035 eV added-field ion interaction -6.343619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11120E-02 rms(broyden)= 0.11116E-02 rms(prec ) = 0.16144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1831 11.3490 6.0508 3.5910 3.5910 2.3822 1.9043 1.8052 1.8052 1.3029 1.3029 1.4650 1.0648 1.0224 0.6313 0.6313 0.8318 0.0077 0.7272 0.7272 0.5846 0.5846 0.5019 0.5019 0.4421 0.4247 0.1703 0.1665 0.1872 0.1893 0.3644 0.3504 0.3235 0.3184 0.3100 0.2960 0.2773 0.2668 0.2571 0.2527 0.2394 0.2446 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.30652626 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.84904267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03835407 PAW double counting = 62664.47926808 -61043.41519871 entropy T*S EENTRO = 0.00093193 eigenvalues EBANDS = -2492.43130884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37877917 eV energy without entropy = -417.37971110 energy(sigma->0) = -417.37908982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2514 total energy-change (2. order) :-0.1477741E-04 (-0.8262711E-08) number of electron 674.0000014 magnetization -0.0029726 augmentation part 200.2119305 magnetization -0.0016945 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.263491 electrons x Angstroem Tr[quadrupol] -14411.956135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002031 eV added-field ion interaction -0.833809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98414E-03 rms(broyden)= 0.98377E-03 rms(prec ) = 0.14391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1827 11.3726 6.1962 3.7544 3.5960 2.3799 1.9984 1.8179 1.8179 1.2837 1.2837 1.4561 1.0666 1.0666 0.9545 0.6441 0.6441 0.7762 0.7183 0.0120 0.5682 0.5682 0.5504 0.5504 0.4448 0.4448 0.4327 0.1666 0.1705 0.1864 0.1893 0.3616 0.3534 0.3205 0.3205 0.3096 0.2960 0.2772 0.2669 0.2571 0.2528 0.2394 0.2446 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81634091 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.84392605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03833702 PAW double counting = 62664.49545407 -61043.43140781 entropy T*S EENTRO = 0.00093109 eigenvalues EBANDS = -2497.94621390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37879395 eV energy without entropy = -417.37972504 energy(sigma->0) = -417.37910431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2342 total energy-change (2. order) :-0.1631305E-04 (-0.3387325E-08) number of electron 674.0000014 magnetization -0.0021434 augmentation part 200.2119140 magnetization -0.0011498 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.263779 electrons x Angstroem Tr[quadrupol] -14412.076116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002036 eV added-field ion interaction 1.526343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37319E-03 rms(broyden)= 0.37216E-03 rms(prec ) = 0.52832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 11.4124 6.1529 4.1693 4.1693 2.6005 2.1034 1.8503 1.8503 1.2872 1.2872 1.4582 1.1609 0.9961 0.9961 0.9021 0.6413 0.6413 0.0089 0.7182 0.6944 0.6338 0.5415 0.5279 0.5279 0.4608 0.4145 0.1666 0.1705 0.1869 0.1898 0.3674 0.3605 0.3397 0.3213 0.3110 0.3040 0.2896 0.2737 0.2558 0.2494 0.2394 0.2424 0.2424 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.17648825 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.84579174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03835025 PAW double counting = 62664.50921022 -61043.44514358 entropy T*S EENTRO = 0.00092661 eigenvalues EBANDS = -2500.30454099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37881026 eV energy without entropy = -417.37973687 energy(sigma->0) = -417.37911913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.4263293E-04 (-0.4481381E-07) number of electron 674.0000014 magnetization -0.0010038 augmentation part 200.2118801 magnetization -0.0003114 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.264744 electrons x Angstroem Tr[quadrupol] -14412.078182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002051 eV added-field ion interaction 1.531925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69606E-03 rms(broyden)= 0.69544E-03 rms(prec ) = 0.10175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1955 11.3487 4.7877 4.7877 3.2064 2.5597 1.9350 1.9350 1.5362 1.3921 1.3921 1.0125 1.0125 0.8339 0.0072 0.7770 0.7198 0.6404 0.6404 0.6116 0.5767 0.5767 0.4301 0.4301 0.1664 0.1724 0.3758 0.3758 0.1903 0.3404 0.3404 0.3113 0.3113 0.2942 0.2794 0.2732 0.2676 0.2383 0.2446 0.2446 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.18205520 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.90059907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03842966 PAW double counting = 62664.49406481 -61043.42991435 entropy T*S EENTRO = 0.00092147 eigenvalues EBANDS = -2500.25550132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37885290 eV energy without entropy = -417.37977437 energy(sigma->0) = -417.37916005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2700 total energy-change (2. order) :-0.1189011E-04 (-0.1349615E-07) number of electron 674.0000014 magnetization -0.0006329 augmentation part 200.2118865 magnetization -0.0001973 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.264999 electrons x Angstroem Tr[quadrupol] -14412.039399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002054 eV added-field ion interaction 0.742738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64537E-03 rms(broyden)= 0.64480E-03 rms(prec ) = 0.94851E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 11.3373 5.2972 5.2972 3.3048 2.5295 2.2876 1.6687 1.6687 1.4850 1.4850 1.0462 1.0462 0.9032 0.0067 0.7750 0.7319 0.6587 0.6587 0.6282 0.6014 0.6014 0.4226 0.4226 0.4157 0.1722 0.1664 0.3771 0.1875 0.3408 0.3408 0.3173 0.3046 0.3046 0.2890 0.2890 0.2734 0.2683 0.2396 0.2396 0.2466 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39286475 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.93678517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03850638 PAW double counting = 62664.49951168 -61043.43539154 entropy T*S EENTRO = 0.00092151 eigenvalues EBANDS = -2499.43018312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37886479 eV energy without entropy = -417.37978630 energy(sigma->0) = -417.37917196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2634 total energy-change (2. order) :-0.2595831E-04 (-0.1376782E-07) number of electron 674.0000014 magnetization -0.0005950 augmentation part 200.2118818 magnetization -0.0002722 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.265259 electrons x Angstroem Tr[quadrupol] -14411.919358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002058 eV added-field ion interaction -1.630841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68121E-03 rms(broyden)= 0.68067E-03 rms(prec ) = 0.10022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2214 11.3328 6.2811 5.0009 3.3048 2.4664 2.4664 1.7891 1.7891 1.4070 1.4070 1.0882 1.0882 0.9581 0.7860 0.7329 0.6657 0.6657 0.0067 0.6520 0.5894 0.5894 0.4243 0.4243 0.4212 0.3807 0.3807 0.3775 0.1662 0.1700 0.1775 0.3312 0.3143 0.3143 0.2910 0.2910 0.2764 0.2669 0.2570 0.2356 0.2466 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01928139 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.95173190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03851146 PAW double counting = 62664.49025763 -61043.42614138 entropy T*S EENTRO = 0.00092169 eigenvalues EBANDS = -2497.04168034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37889075 eV energy without entropy = -417.37981243 energy(sigma->0) = -417.37919797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2263 total energy-change (2. order) :-0.9955860E-05 (-0.2039440E-08) number of electron 674.0000014 magnetization -0.0005950 augmentation part 200.2118818 magnetization -0.0002722 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.265316 electrons x Angstroem Tr[quadrupol] -14411.879656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002059 eV added-field ion interaction -2.422801 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22732030 Ewald energy TEWEN = 349166.54105739 -Hartree energ DENC = -399116.96576559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03853174 PAW double counting = 62664.48309128 -61043.41897540 entropy T*S EENTRO = 0.00092287 eigenvalues EBANDS = -2496.23571661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37890070 eV energy without entropy = -417.37982357 energy(sigma->0) = -417.37920832 -------------------------------------------------------------------------------------------------------- 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 -73.7581 2 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.61277 E6 (eV) : -19.8732 E8 (eV) : -17.7396 % 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 384782.56137384069.19056************ -217.12735 244.67856 115.12202 Hartree395037.40541394458.38413************ -77.06364 182.75462 166.86331 E(xc) -2991.00963 -2991.77088 -3010.87670 -0.47468 0.15687 -0.28501 Local ************************797875.77422 266.47910 -419.23283 -289.06036 n-local 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-.270E+01 -.304E+01 0.672E-04 0.516E-04 0.637E-02 ----------------------------------------------------------------------------------------------- -.231E+02 0.277E+02 0.934E+01 -.384E-12 0.568E-13 0.477E-11 0.231E+02 -.277E+02 -.789E+01 0.643E-03 0.170E-03 -.146E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08501 6.40177 29.02665 -0.001558 0.002721 0.090790 9.70007 8.80044 29.02632 -0.000582 -0.000903 0.085509 8.31517 6.40179 29.02679 0.002190 0.005438 0.089755 6.92815 8.80174 29.02206 -0.003079 0.003600 0.077592 12.47074 3.99983 29.02844 0.012031 0.005030 0.114417 11.08338 1.59935 29.02231 0.019443 0.015490 0.094430 9.69998 3.99991 29.02249 0.002841 -0.003606 0.083877 2.76964 1.60014 29.02795 0.006565 0.011763 0.105305 15.24324 8.80404 29.02315 -0.000560 -0.015163 0.091004 13.85710 6.40263 29.02808 -0.000670 -0.014620 0.117114 12.47204 8.80178 29.02292 0.002776 0.002160 0.089716 5.54274 6.40245 29.02797 -0.002551 -0.007556 0.108116 8.31657 1.59910 29.02237 -0.013474 0.010478 0.091024 6.92975 4.00022 29.02789 -0.011800 0.005263 0.102589 5.54363 1.59921 29.02811 -0.014104 0.008712 0.111458 4.15625 4.00060 29.02531 -0.006032 0.000631 0.121807 12.47149 7.19722 2.28265 0.014171 0.011295 -0.188948 11.08835 4.80101 2.28161 -0.001227 -0.019284 -0.191000 9.70068 7.19954 2.28918 0.004430 0.001216 -0.203203 2.77690 4.79468 2.29870 -0.040790 0.037096 -0.241857 11.08374 9.60027 2.28201 0.016306 0.001315 -0.189155 4.15406 2.40565 2.29615 0.022417 -0.054163 -0.231688 8.31701 9.60142 2.28025 -0.009883 0.001277 -0.189872 1.39699 2.40565 2.29061 -0.048810 -0.028208 -0.220373 8.31527 4.80179 2.28013 -0.007632 -0.026858 -0.185986 6.93022 7.20037 2.28114 -0.015264 -0.004001 -0.174631 5.53598 4.79608 2.29249 0.057331 0.024434 -0.233969 4.15653 7.19038 2.28538 0.003302 0.042375 -0.202104 9.70339 2.39665 2.28144 -0.007538 0.034176 -0.180282 8.31624 0.00081 2.28141 -0.019619 -0.017573 -0.193047 6.91990 2.40303 2.28460 0.036223 -0.011791 -0.204351 11.08659 0.00149 2.27944 0.023245 -0.015921 -0.193408 5.53374 3.19805 4.54224 0.012957 -0.007375 0.103978 4.15936 5.58895 4.54883 0.007873 0.023626 0.110314 2.78382 3.20152 4.55785 -0.019525 -0.018858 0.108547 12.47258 5.59605 4.53233 -0.015112 0.008157 0.077186 6.93446 0.79684 4.52514 0.007671 -0.005560 0.041124 11.09132 7.99669 4.52832 0.001244 0.001730 0.050697 4.15818 0.79157 4.53004 -0.002784 -0.019223 0.068300 13.86326 7.99703 4.52394 0.002101 0.007812 0.035980 9.70191 5.59158 4.53147 -0.006130 -0.002317 0.059024 8.32001 3.18900 4.51897 -0.000036 0.000047 0.023628 6.93276 5.59891 4.52558 0.019635 0.015845 0.047084 11.09083 3.19258 4.52541 -0.009219 -0.001990 0.048264 8.31378 7.99645 4.52960 -0.005100 -0.005002 0.051633 1.38495 0.79746 4.52415 -0.003028 -0.010933 0.045143 5.54082 7.99970 4.52155 0.003416 0.004974 0.028063 9.70304 0.79487 4.53422 0.002076 -0.004029 0.034905 6.95502 3.98665 6.77950 0.000419 -0.019505 -0.014978 5.55455 1.56738 6.81374 0.002929 -0.021363 0.033845 4.15933 3.98100 6.86982 -0.055386 0.020110 0.135846 8.32186 1.58536 6.83258 -0.002295 -0.015931 0.041022 5.55724 6.40579 6.81192 -0.018093 0.026724 0.033142 15.24785 8.79190 6.82429 -0.002211 -0.004275 0.039330 13.85124 6.40316 6.81867 -0.001717 0.011441 0.037346 12.47731 8.78767 6.82151 0.000295 0.003616 0.039707 2.76646 1.56840 6.81660 -0.006651 -0.006921 0.041574 12.45580 3.99033 6.81930 -0.015063 -0.000534 0.036988 11.08736 1.58675 6.82493 0.002980 0.002822 0.043200 9.70647 3.98827 6.82684 0.024844 0.002121 0.044619 9.70364 8.78239 6.82277 -0.002892 -0.000308 0.035434 8.32154 6.38974 6.83768 0.006029 0.010798 0.063285 6.93228 8.78772 6.82046 -0.002177 0.000816 0.036945 11.08577 6.39041 6.82521 -0.001462 -0.000409 0.034374 7.25359 3.37750 9.58636 -0.448593 0.729998 -0.129154 7.26870 4.94203 9.17877 -1.058284 -1.398082 0.707515 5.17756 4.14868 9.37685 -0.587026 -0.180518 -0.372180 3.79057 4.92013 9.32540 -0.294214 0.314311 0.023705 6.69646 4.20491 9.64461 1.648567 0.633515 -0.642532 4.18194 4.05550 9.12257 0.561122 -0.180266 0.114458 8.45030 4.51729 11.77073 1.236509 -0.366013 -0.087229 6.50094 5.68801 12.40335 -4.161047 7.396714 1.197286 7.09602 4.50003 12.23614 3.159279 -6.950588 -0.778044 ----------------------------------------------------------------------------------- total drift: 0.000018 0.000359 -0.011320 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9916732087 eV energy without entropy= -454.9925960781 energy(sigma->0) = -454.99198083 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.212 7.201 7.788 2 0.375 0.212 7.201 7.788 3 0.375 0.213 7.201 7.788 4 0.374 0.212 7.202 7.789 5 0.374 0.212 7.202 7.787 6 0.375 0.211 7.204 7.790 7 0.374 0.212 7.202 7.788 8 0.374 0.212 7.202 7.788 9 0.374 0.212 7.204 7.790 10 0.374 0.212 7.202 7.788 11 0.374 0.212 7.202 7.788 12 0.374 0.212 7.202 7.788 13 0.374 0.212 7.204 7.790 14 0.374 0.212 7.202 7.788 15 0.374 0.212 7.202 7.788 16 0.375 0.211 7.202 7.788 17 0.365 0.273 7.197 7.835 18 0.365 0.272 7.198 7.835 19 0.366 0.273 7.196 7.835 20 0.366 0.273 7.197 7.836 21 0.365 0.273 7.197 7.835 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.201 7.838 25 0.365 0.273 7.197 7.835 26 0.366 0.273 7.197 7.835 27 0.365 0.273 7.197 7.836 28 0.365 0.272 7.200 7.837 29 0.366 0.273 7.195 7.833 30 0.365 0.272 7.196 7.833 31 0.364 0.272 7.201 7.837 32 0.365 0.272 7.196 7.833 33 0.367 0.277 7.197 7.842 34 0.367 0.276 7.198 7.840 35 0.367 0.277 7.195 7.840 36 0.366 0.275 7.199 7.840 37 0.366 0.274 7.199 7.840 38 0.366 0.274 7.199 7.839 39 0.366 0.275 7.199 7.841 40 0.366 0.275 7.200 7.841 41 0.366 0.273 7.199 7.839 42 0.367 0.276 7.198 7.841 43 0.367 0.276 7.199 7.842 44 0.366 0.275 7.199 7.840 45 0.366 0.274 7.200 7.839 46 0.366 0.275 7.198 7.840 47 0.367 0.275 7.200 7.841 48 0.366 0.275 7.200 7.841 49 0.376 0.225 7.215 7.815 50 0.375 0.214 7.211 7.801 51 0.356 0.240 7.167 7.763 52 0.376 0.216 7.205 7.797 53 0.376 0.216 7.214 7.805 54 0.376 0.216 7.201 7.794 55 0.376 0.215 7.211 7.803 56 0.377 0.217 7.200 7.794 57 0.374 0.213 7.209 7.797 58 0.375 0.214 7.209 7.798 59 0.376 0.216 7.202 7.794 60 0.376 0.218 7.202 7.797 61 0.377 0.217 7.201 7.794 62 0.377 0.218 7.204 7.799 63 0.377 0.217 7.200 7.794 64 0.377 0.217 7.201 7.794 65 1.132 0.587 0.331 2.050 66 1.069 0.542 0.294 1.905 67 1.112 0.735 0.323 2.171 68 1.182 0.638 0.357 2.177 69 0.147 0.638 0.000 0.785 70 0.147 0.638 0.000 0.786 71 0.154 0.628 0.000 0.782 72 0.154 0.642 0.000 0.796 73 0.515 0.728 0.144 1.387 -------------------------------------------------- tot 29.31 21.42 462.28 513.01 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): 6163.723 User time (sec): 4924.961 System time (sec): 1238.761 Elapsed time (sec): 6167.194 Maximum memory used (kb): 203492. Average memory used (kb): N/A Minor page faults: 646256 Major page faults: 8 Voluntary context switches: 3022