vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 21:33:38 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 2.80 18 2.80 19 2.80 2 0.416 0.916 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.416 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80 19 2.80 4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.80 26 2.80 23 2.80 5 0.916 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.80 20 2.81 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 2.80 32 2.80 24 2.81 7 0.666 0.417 0.999- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.80 29 2.80 18 2.80 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 2.80 24 2.80 22 2.81 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 2.80 32 2.80 28 2.81 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 2.80 28 2.80 20 2.81 11 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.80 21 2.80 17 2.80 12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80 27 2.80 13 0.667 0.166 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 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 2.80 31 2.80 27 2.80 15 0.417 0.166 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80 22 2.81 16 0.166 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.80 20 2.80 22 2.80 17 0.750 0.750 0.078- 38 2.76 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 2.80 1 2.80 11 2.80 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.500 0.750 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.000 0.499 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 34 2.76 28 2.77 35 2.77 18 2.77 17 2.78 16 2.80 5 2.81 10 2.81 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77 21 2.78 16 2.80 8 2.81 15 2.81 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.80 2 2.80 4 2.80 24 0.000 0.250 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.78 8 2.80 5 2.80 6 2.81 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78 27 2.78 14 2.80 3 2.80 7 2.80 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.80 27 0.250 0.500 0.079- 43 2.76 20 2.76 22 2.76 34 2.77 33 2.77 28 2.77 31 2.77 25 2.78 26 2.78 16 2.80 14 2.80 12 2.80 28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 34 2.78 32 2.78 10 2.80 12 2.80 9 2.81 29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.80 13 2.80 7 2.80 30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.80 9 2.80 4 2.80 33 0.332 0.333 0.156- 35 2.75 22 2.76 34 2.76 49 2.77 27 2.77 39 2.77 31 2.77 37 2.78 43 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.157- 35 2.75 33 2.76 20 2.76 27 2.77 36 2.77 43 2.77 40 2.78 28 2.78 47 2.78 53 2.79 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 20 2.77 39 2.77 44 2.78 46 2.78 24 2.78 58 2.78 57 2.79 51 2.81 36 0.833 0.583 0.156- 20 2.76 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 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 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 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 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 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.75 49 2.76 25 2.76 48 2.76 37 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- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.77 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.333 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.156- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 32 2.76 42 2.76 30 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 39 2.79 51 2.79 49 2.80 33 2.80 51 0.167 0.415 0.237- 68 2.65 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 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 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.81 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.665 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81 45 2.81 63 0.167 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 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.479 0.353 0.329- 69 0.98 66 1.58 67 2.23 66 0.399 0.513 0.317- 69 0.99 65 1.58 67 2.23 49 2.62 67 0.251 0.433 0.323- 70 1.01 68 1.59 66 2.23 65 2.23 51 2.70 68 0.086 0.515 0.321- 70 0.98 67 1.59 51 2.65 69 0.390 0.440 0.334- 65 0.98 66 0.99 70 0.167 0.424 0.314- 68 0.98 67 1.01 71 0.533 0.467 0.405- 72 0.286 0.596 0.428- 73 0.407 0.465 0.416- 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 11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552 length of vectors 11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666369330 0.666622200 0.999406870 0.416498650 0.916490370 0.999396830 0.416490410 0.666627960 0.999400910 0.166427900 0.916602140 0.999278770 0.916428920 0.416513090 0.999474880 0.916332390 0.166519200 0.999303560 0.666489180 0.416504620 0.999296490 0.166397720 0.166570660 0.999464240 0.916335190 0.916760740 0.999310920 0.916359090 0.666673150 0.999448270 0.666457270 0.916590830 0.999310810 0.166421220 0.666666530 0.999428860 0.666647900 0.166482170 0.999300740 0.416554540 0.416532130 0.999432060 0.416555530 0.166485490 0.999457200 0.166430930 0.416554920 0.999400370 0.749914210 0.749615450 0.078399410 0.749940230 0.499916380 0.078374350 0.499897570 0.749779520 0.078546110 0.000398710 0.499468960 0.078805760 0.499708220 0.999794940 0.078388390 0.249455040 0.250278560 0.078753190 0.249988100 0.999891300 0.078341250 0.000372970 0.250283090 0.078615610 0.499840180 0.499969290 0.078316270 0.249936940 0.749864850 0.078341100 0.249567770 0.499576070 0.078623360 0.000155220 0.749169930 0.078443210 0.750145050 0.249642090 0.078365680 0.749882330 0.999973780 0.078357370 0.499192770 0.250070930 0.078438370 0.999783870 0.000038290 0.078302260 0.332363700 0.332980050 0.156303790 0.083944400 0.582055720 0.156507920 0.084264850 0.333411290 0.156912040 0.833405360 0.582767520 0.155951300 0.583831880 0.082903360 0.155697430 0.583823320 0.832751290 0.155817280 0.333698940 0.082326340 0.155879760 0.833807860 0.832850910 0.155642510 0.583744950 0.582328030 0.155915560 0.584294840 0.332040960 0.155450810 0.333589420 0.583151410 0.155667150 0.833980100 0.332441260 0.155710710 0.333368830 0.832747130 0.155850090 0.083264410 0.082991810 0.155673460 0.083015400 0.833161780 0.155541400 0.833651740 0.082711420 0.156012820 0.419595490 0.415124300 0.233314010 0.419223590 0.163160030 0.234622390 0.167484460 0.414663170 0.236799870 0.667859450 0.165071560 0.235267480 0.167434860 0.667287420 0.234482800 0.917278440 0.915637550 0.234981750 0.915597030 0.666976200 0.234779010 0.667618900 0.915214680 0.234902560 0.167667920 0.163244960 0.234754940 0.915394860 0.415561200 0.234844360 0.917248780 0.165240110 0.235015900 0.667626890 0.415329870 0.235081770 0.417733660 0.914654850 0.234948380 0.417662050 0.665457280 0.235419120 0.167459210 0.915229440 0.234856890 0.666934450 0.665538820 0.235030050 0.478814900 0.353133550 0.329395600 0.398585940 0.513033720 0.316996700 0.250969090 0.432805760 0.322651490 0.085833970 0.515103890 0.320799900 0.389789680 0.439811740 0.333646320 0.167152420 0.424407980 0.314136870 0.532985480 0.467449150 0.404983810 0.285619760 0.595873920 0.427901300 0.407167560 0.465158360 0.416110570 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 11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552 length of vectors 11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 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) 0.66636933 0.66662220 0.99940687 0.41649865 0.91649037 0.99939683 0.41649041 0.66662796 0.99940091 0.16642790 0.91660214 0.99927877 0.91642892 0.41651309 0.99947488 0.91633239 0.16651920 0.99930356 0.66648918 0.41650462 0.99929649 0.16639772 0.16657066 0.99946424 0.91633519 0.91676074 0.99931092 0.91635909 0.66667315 0.99944827 0.66645727 0.91659083 0.99931081 0.16642122 0.66666653 0.99942886 0.66664790 0.16648217 0.99930074 0.41655454 0.41653213 0.99943206 0.41655553 0.16648549 0.99945720 0.16643093 0.41655492 0.99940037 0.74991421 0.74961545 0.07839941 0.74994023 0.49991638 0.07837435 0.49989757 0.74977952 0.07854611 0.00039871 0.49946896 0.07880576 0.49970822 0.99979494 0.07838839 0.24945504 0.25027856 0.07875319 0.24998810 0.99989130 0.07834125 0.00037297 0.25028309 0.07861561 0.49984018 0.49996929 0.07831627 0.24993694 0.74986485 0.07834110 0.24956777 0.49957607 0.07862336 0.00015522 0.74916993 0.07844321 0.75014505 0.24964209 0.07836568 0.74988233 0.99997378 0.07835737 0.49919277 0.25007093 0.07843837 0.99978387 0.00003829 0.07830226 0.33236370 0.33298005 0.15630379 0.08394440 0.58205572 0.15650792 0.08426485 0.33341129 0.15691204 0.83340536 0.58276752 0.15595130 0.58383188 0.08290336 0.15569743 0.58382332 0.83275129 0.15581728 0.33369894 0.08232634 0.15587976 0.83380786 0.83285091 0.15564251 0.58374495 0.58232803 0.15591556 0.58429484 0.33204096 0.15545081 0.33358942 0.58315141 0.15566715 0.83398010 0.33244126 0.15571071 0.33336883 0.83274713 0.15585009 0.08326441 0.08299181 0.15567346 0.08301540 0.83316178 0.15554140 0.83365174 0.08271142 0.15601282 0.41959549 0.41512430 0.23331401 0.41922359 0.16316003 0.23462239 0.16748446 0.41466317 0.23679987 0.66785945 0.16507156 0.23526748 0.16743486 0.66728742 0.23448280 0.91727844 0.91563755 0.23498175 0.91559703 0.66697620 0.23477901 0.66761890 0.91521468 0.23490256 0.16766792 0.16324496 0.23475494 0.91539486 0.41556120 0.23484436 0.91724878 0.16524011 0.23501590 0.66762689 0.41532987 0.23508177 0.41773366 0.91465485 0.23494838 0.41766205 0.66545728 0.23541912 0.16745921 0.91522944 0.23485689 0.66693445 0.66553882 0.23503005 0.47881490 0.35313355 0.32939560 0.39858594 0.51303372 0.31699670 0.25096909 0.43280576 0.32265149 0.08583397 0.51510389 0.32079990 0.38978968 0.43981174 0.33364632 0.16715242 0.42440798 0.31413687 0.53298548 0.46744915 0.40498381 0.28561976 0.59587392 0.42790130 0.40716756 0.46515836 0.41611057 position of ions in cartesian coordinates (Angst): 11.08335690 6.40059773 29.03517824 9.69819737 8.79971622 29.03488656 8.31300624 6.40065304 29.03500509 6.92630757 8.80078938 29.03145663 12.46927522 3.99916585 29.03715410 11.08237638 1.59884026 29.03217684 9.69817138 3.99908453 29.03197144 2.76821099 1.59933436 29.03684498 15.24133386 8.80231218 29.03239067 13.85525080 6.40108693 29.03638101 12.47002047 8.80068079 29.03238747 5.54072796 6.40102337 29.03581711 8.31394415 1.59848472 29.03209491 6.92732353 3.99934867 29.03591007 5.54121347 1.59851660 29.03664045 4.15435442 3.99956749 29.03498940 12.46967955 7.19746049 2.27769181 11.08577374 4.79996563 2.27696376 9.69867959 7.19903582 2.28195380 2.77320164 4.79566971 2.28949726 11.08252826 9.59956813 2.27737165 4.15308974 2.40305886 2.28796997 8.31444044 9.60049333 2.27600212 1.39156687 2.40310235 2.28397294 8.31323281 4.80047365 2.27527639 6.92786412 7.19985512 2.27599776 5.53630784 4.79669813 2.28419810 4.15470693 7.19318282 2.27896431 9.70066155 2.39694777 2.27671187 13.85717498 9.60128527 2.27647045 6.92075598 2.40106529 2.27882369 11.08471600 0.00036764 2.27486937 5.53074133 3.19712028 4.54100181 4.15727992 5.58862954 4.54693228 2.78248476 3.20126084 4.55867294 12.47042443 5.59546392 4.53076112 6.93245627 0.79599968 4.52338559 11.08910584 7.99569234 4.52686752 4.15605871 0.79045940 4.52868271 13.86121167 7.99664884 4.52179003 9.70002815 5.59124414 4.52972279 8.31867088 3.18810357 4.51622068 6.93114318 5.59914985 4.52250588 11.08912542 3.19194706 4.52377140 8.31231891 7.99565240 4.52782073 1.38320513 0.79684894 4.52268920 5.53897407 7.99963367 4.51885254 9.70112005 0.79415676 4.53254843 6.95323400 3.98583133 6.77833430 5.55235946 1.56658707 6.81634589 4.15554798 3.98140378 6.87960693 8.31955684 1.58494069 6.83508731 5.55540796 6.40698487 6.81229047 15.24556523 8.79152783 6.82678617 13.84848186 6.40399668 6.82089608 12.47527073 8.78746763 6.82448551 2.76385772 1.56740253 6.82019679 12.45253395 3.99002625 6.82279466 11.08544573 1.58655903 6.82777831 9.70427288 3.98780512 6.82969199 9.70171469 8.78209240 6.82581669 8.31950649 6.38941271 6.83949282 6.93013211 8.78760935 6.82315868 11.08361667 6.39019562 6.82818940 7.26615105 3.39062485 9.56973606 7.26305919 4.92591226 9.20951813 5.18170626 4.15560053 9.37380341 3.80708528 4.94578907 9.32001025 6.75963356 4.22286870 9.69322972 4.20588656 4.07496893 9.12643317 8.50043766 4.48823032 11.76575573 6.46983496 5.72130550 12.43156405 7.09280809 4.46623521 12.08901493 -------------------------------------------------------------------------------------------------------- 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 4759 (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) : 0.4216642E+04 (-0.2538210E+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 249, dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem Tr[quadrupol] -14402.497556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64727017 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399916.22483465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71871017 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00038292 eigenvalues EBANDS = 2458.19846488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.64174170 eV energy without entropy = 4216.64135878 energy(sigma->0) = 4216.64161406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4322393E+04 (-0.3924266E+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 249, dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem Tr[quadrupol] -14402.497556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64727017 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399916.22483465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71871017 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00436168 eigenvalues EBANDS = -1864.18974683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.75121462 eV energy without entropy = -105.74685293 energy(sigma->0) = -105.74976072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3214549E+03 (-0.3005995E+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 249, dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem Tr[quadrupol] -14402.497556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64727017 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399916.22483465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71871017 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01434929 eigenvalues EBANDS = -2185.66332451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.20608132 eV energy without entropy = -427.22043061 energy(sigma->0) = -427.21086442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8458550E+01 (-0.8360220E+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 249, dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem Tr[quadrupol] -14402.497556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004916 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64727017 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399916.22483465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71871017 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01489419 eigenvalues EBANDS = -2194.12241937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.66463129 eV energy without entropy = -435.67952548 energy(sigma->0) = -435.66959602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.2890835E+00 (-0.2883702E+00) number of electron 674.0000013 magnetization 69.8797607 augmentation part 188.3698955 magnetization 53.6131005 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem Tr[quadrupol] -14402.497556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10025E+02 rms(broyden)= 0.10024E+02 rms(prec ) = 0.10099E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64727017 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399916.22483465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71871017 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01492231 eigenvalues EBANDS = -2194.41153100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.95371479 eV energy without entropy = -435.96863710 energy(sigma->0) = -435.95868889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4872073E+02 (-0.1095940E+02) number of electron 674.0000014 magnetization 66.9537210 augmentation part 199.4581900 magnetization 50.6517487 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.755212 electrons x Angstroem Tr[quadrupol] -14388.218383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016686 eV added-field ion interaction 18.152432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71596E+01 rms(broyden)= 0.71590E+01 rms(prec ) = 0.75952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 0.9340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.78793249 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399058.28526726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.80891751 PAW double counting = 52130.71603481 -50422.75180038 entropy T*S EENTRO = 0.02397104 eigenvalues EBANDS = -2936.98259551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.23298279 eV energy without entropy = -387.25695383 energy(sigma->0) = -387.24097314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11090 total energy-change (2. order) :-0.3490681E+03 (-0.3750382E+02) number of electron 674.0000013 magnetization 65.3089223 augmentation part 183.0145478 magnetization 46.3818822 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -5.989301 electrons x Angstroem Tr[quadrupol] -14408.289010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.049448 eV added-field ion interaction -161.829968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13911E+02 rms(broyden)= 0.13911E+02 rms(prec ) = 0.18484E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6457 1.1159 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1190.77277058 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399981.53662446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.28854698 PAW double counting = 56311.83576044 -54638.90644912 entropy T*S EENTRO = -0.01169331 eigenvalues EBANDS = -2139.19320261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -736.30106699 eV energy without entropy = -736.28937368 energy(sigma->0) = -736.29716922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) : 0.2329252E+03 (-0.1174214E+02) number of electron 674.0000014 magnetization 62.5663964 augmentation part 196.4771140 magnetization 50.1876214 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.885308 electrons x Angstroem Tr[quadrupol] -14407.035264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.243553 eV added-field ion interaction 86.569271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91364E+01 rms(broyden)= 0.91361E+01 rms(prec ) = 0.10572E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6546 1.4522 0.3553 0.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.97790400 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399648.01869800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.71805801 PAW double counting = 58357.33386178 -56709.65161980 entropy T*S EENTRO = -0.02254061 eigenvalues EBANDS = -2464.16263761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -503.37584774 eV energy without entropy = -503.35330713 energy(sigma->0) = -503.36833420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) : 0.1067978E+03 (-0.6933089E+01) number of electron 674.0000014 magnetization 60.3853844 augmentation part 201.7245847 magnetization 47.5820396 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.436188 electrons x Angstroem Tr[quadrupol] -14384.291718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005566 eV added-field ion interaction 9.182887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49574E+01 rms(broyden)= 0.49572E+01 rms(prec ) = 0.61655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7133 1.7499 0.5640 0.4139 0.1255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.82950634 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399005.32764925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.88115713 PAW double counting = 61045.02069887 -59426.33694661 entropy T*S EENTRO = 0.01427804 eigenvalues EBANDS = -2898.10889556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.57802653 eV energy without entropy = -396.59230457 energy(sigma->0) = -396.58278588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10227 total energy-change (2. order) :-0.3652378E+01 (-0.4457564E+01) number of electron 674.0000014 magnetization 58.7692955 augmentation part 200.3626844 magnetization 44.2351533 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.778109 electrons x Angstroem Tr[quadrupol] -14400.930065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.092496 eV added-field ion interaction -42.738990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49937E+01 rms(broyden)= 0.49932E+01 rms(prec ) = 0.69701E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6852 1.9142 0.6900 0.1303 0.3458 0.3458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.82069942 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399435.53947998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.80873963 PAW double counting = 61501.38616116 -59875.87359534 entropy T*S EENTRO = -0.01789559 eigenvalues EBANDS = -2426.26485794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.23040412 eV energy without entropy = -400.21250853 energy(sigma->0) = -400.22443892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10226 total energy-change (2. order) : 0.1116327E+02 (-0.2404464E+01) number of electron 674.0000015 magnetization 56.9161822 augmentation part 199.6920977 magnetization 41.3907852 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.092997 electrons x Angstroem Tr[quadrupol] -14413.008744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000253 eV added-field ion interaction -3.067708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46653E+01 rms(broyden)= 0.46651E+01 rms(prec ) = 0.60978E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6817 2.2168 0.7633 0.3938 0.3938 0.1350 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.58422496 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399704.14870568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44659279 PAW double counting = 61969.42998562 -60344.81037756 entropy T*S EENTRO = 0.00607977 eigenvalues EBANDS = -2188.02475386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06712944 eV energy without entropy = -389.07320922 energy(sigma->0) = -389.06915604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9957 total energy-change (2. order) : 0.1348085E+02 (-0.8162833E+00) number of electron 674.0000014 magnetization 56.0212360 augmentation part 200.6189858 magnetization 40.7575274 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.655696 electrons x Angstroem Tr[quadrupol] -14403.765301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012578 eV added-field ion interaction 25.542214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27664E+01 rms(broyden)= 0.27656E+01 rms(prec ) = 0.34311E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6368 2.0525 0.6849 0.6849 0.3410 0.3410 0.1330 0.2202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.18182203 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399501.01381507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.24960130 PAW double counting = 62773.71838994 -61158.76994891 entropy T*S EENTRO = -0.00583276 eigenvalues EBANDS = -2394.39631920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.58627817 eV energy without entropy = -375.58044540 energy(sigma->0) = -375.58433391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10081 total energy-change (2. order) : 0.3567339E+00 (-0.2686481E+00) number of electron 674.0000014 magnetization 55.4060196 augmentation part 200.9100851 magnetization 39.4839530 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.735308 electrons x Angstroem Tr[quadrupol] -14400.402502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015818 eV added-field ion interaction 19.867913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23086E+01 rms(broyden)= 0.23085E+01 rms(prec ) = 0.29551E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5878 2.0525 0.6113 0.6113 0.3746 0.3746 0.3516 0.1337 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.50428129 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399430.43926243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.80347543 PAW double counting = 62384.00144013 -60765.51702189 entropy T*S EENTRO = -0.00636900 eigenvalues EBANDS = -2462.02591232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.22954430 eV energy without entropy = -375.22317530 energy(sigma->0) = -375.22742130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10113 total energy-change (2. order) : 0.6249449E+00 (-0.1141976E+00) number of electron 674.0000014 magnetization 54.1558087 augmentation part 200.9328161 magnetization 38.2560932 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.698725 electrons x Angstroem Tr[quadrupol] -14398.600429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014283 eV added-field ion interaction 25.133652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15247E+01 rms(broyden)= 0.15247E+01 rms(prec ) = 0.18153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5962 2.0967 0.7046 0.7046 0.5868 0.3608 0.3608 0.1334 0.2092 0.2092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.77155503 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399387.23186572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.03566679 PAW double counting = 62349.30629846 -60730.39059341 entropy T*S EENTRO = -0.01302068 eigenvalues EBANDS = -2508.53246437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.60459939 eV energy without entropy = -374.59157871 energy(sigma->0) = -374.60025917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10444 total energy-change (2. order) :-0.3149984E+01 (-0.1128892E+00) number of electron 674.0000014 magnetization 52.1186996 augmentation part 201.0228278 magnetization 36.1116400 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.678003 electrons x Angstroem Tr[quadrupol] -14394.511794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013448 eV added-field ion interaction 18.319521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11833E+01 rms(broyden)= 0.11832E+01 rms(prec ) = 0.12902E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6182 2.0678 0.8700 0.8700 0.5636 0.5636 0.3499 0.3499 0.1335 0.1990 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.95825844 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399317.45386669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.90335689 PAW double counting = 62441.99107959 -60824.13924085 entropy T*S EENTRO = -0.00459295 eigenvalues EBANDS = -2570.45940259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.75458366 eV energy without entropy = -377.74999070 energy(sigma->0) = -377.75305267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10822 total energy-change (2. order) :-0.6230869E+01 (-0.1370171E+00) number of electron 674.0000014 magnetization 49.9573361 augmentation part 200.9178177 magnetization 34.9767534 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.715975 electrons x Angstroem Tr[quadrupol] -14394.000841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014997 eV added-field ion interaction 40.707609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15970E+01 rms(broyden)= 0.15969E+01 rms(prec ) = 0.19747E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6245 1.7714 1.0535 1.0535 0.7187 0.7187 0.3421 0.3421 0.3281 0.1335 0.2187 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.34479810 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399305.61541687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.77670080 PAW double counting = 62412.38786565 -60793.69981399 entropy T*S EENTRO = -0.02309405 eigenvalues EBANDS = -2608.60631634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.98545220 eV energy without entropy = -383.96235815 energy(sigma->0) = -383.97775419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10812 total energy-change (2. order) :-0.2820480E+01 (-0.1248372E+00) number of electron 674.0000014 magnetization 47.9016021 augmentation part 200.5824162 magnetization 32.3364198 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.649655 electrons x Angstroem Tr[quadrupol] -14394.859492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012347 eV added-field ion interaction 27.245251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12187E+01 rms(broyden)= 0.12186E+01 rms(prec ) = 0.15438E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6510 1.7137 1.7137 0.9268 0.7057 0.7057 0.5891 0.3434 0.3434 0.1335 0.2424 0.2062 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.88508950 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399356.89386072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19983355 PAW double counting = 62254.59258051 -60633.07839767 entropy T*S EENTRO = -0.00810274 eigenvalues EBANDS = -2547.95289925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.80593232 eV energy without entropy = -386.79782958 energy(sigma->0) = -386.80323141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10770 total energy-change (2. order) :-0.3381398E+01 (-0.9366050E-01) number of electron 674.0000014 magnetization 44.6645447 augmentation part 200.3606578 magnetization 29.8238459 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.634320 electrons x Angstroem Tr[quadrupol] -14395.972106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011771 eV added-field ion interaction 20.924381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90216E+00 rms(broyden)= 0.90214E+00 rms(prec ) = 0.10989E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6775 1.9663 1.9663 1.0198 0.6907 0.6907 0.6882 0.3498 0.3498 0.3274 0.1335 0.2328 0.2074 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.56479511 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399393.21388185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.60257777 PAW double counting = 62246.01292446 -60623.76267459 entropy T*S EENTRO = -0.01261161 eigenvalues EBANDS = -2506.82828398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.18733018 eV energy without entropy = -390.17471857 energy(sigma->0) = -390.18312631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) :-0.4520807E+01 (-0.1114842E+00) number of electron 674.0000014 magnetization 41.9704733 augmentation part 200.3483674 magnetization 28.0658935 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.673543 electrons x Angstroem Tr[quadrupol] -14396.375440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013272 eV added-field ion interaction 20.208624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69145E+00 rms(broyden)= 0.69144E+00 rms(prec ) = 0.79856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6933 2.0905 2.0905 0.7252 0.7252 0.9584 0.8117 0.5119 0.3499 0.3499 0.3310 0.1335 0.2334 0.2081 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.84753742 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399400.34900221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.29439810 PAW double counting = 62297.51134789 -60675.91293551 entropy T*S EENTRO = -0.01248016 eigenvalues EBANDS = -2499.53682692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.70813688 eV energy without entropy = -394.69565672 energy(sigma->0) = -394.70397683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11046 total energy-change (2. order) :-0.2820660E+01 (-0.7287930E-01) number of electron 674.0000014 magnetization 38.2172426 augmentation part 200.4181200 magnetization 25.3007010 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.710513 electrons x Angstroem Tr[quadrupol] -14396.853901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014769 eV added-field ion interaction 34.037353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65531E+00 rms(broyden)= 0.65530E+00 rms(prec ) = 0.73869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7124 2.2063 2.2063 1.0297 1.0297 0.7571 0.7571 0.4754 0.4754 0.3469 0.3469 0.1335 0.2993 0.2285 0.2074 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.67477023 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399391.67142051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.32270283 PAW double counting = 62296.49969847 -60675.36425234 entropy T*S EENTRO = -0.01751422 eigenvalues EBANDS = -2522.42260541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.52879644 eV energy without entropy = -397.51128223 energy(sigma->0) = -397.52295837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11837 total energy-change (2. order) :-0.3242066E+01 (-0.1252179E+00) number of electron 674.0000014 magnetization 35.4127877 augmentation part 200.4566787 magnetization 23.9751585 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.694811 electrons x Angstroem Tr[quadrupol] -14397.196665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014123 eV added-field ion interaction 35.358193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65170E+00 rms(broyden)= 0.65170E+00 rms(prec ) = 0.72979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7342 2.6923 2.0670 1.1660 1.1660 0.7382 0.7382 0.5746 0.5746 0.3471 0.3471 0.1335 0.3344 0.1861 0.2076 0.2376 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.99625553 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399388.61263845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.17298977 PAW double counting = 62254.31626779 -60633.30627146 entropy T*S EENTRO = -0.01668316 eigenvalues EBANDS = -2527.77060727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.77086273 eV energy without entropy = -400.75417958 energy(sigma->0) = -400.76530168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11425 total energy-change (2. order) :-0.2304657E+01 (-0.7131285E-01) number of electron 674.0000014 magnetization 30.3112675 augmentation part 200.3791518 magnetization 19.8758177 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.648183 electrons x Angstroem Tr[quadrupol] -14397.599447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012291 eV added-field ion interaction 31.051384 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61736E+00 rms(broyden)= 0.61736E+00 rms(prec ) = 0.70288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8261 3.9398 2.1706 1.3830 1.3830 0.7164 0.7164 0.6967 0.6967 0.3481 0.3481 0.3935 0.1335 0.2927 0.2344 0.1857 0.2067 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.69127871 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399396.66814678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.57279757 PAW double counting = 62208.42527731 -60587.20396353 entropy T*S EENTRO = -0.01359705 eigenvalues EBANDS = -2516.32899042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.07551969 eV energy without entropy = -403.06192264 energy(sigma->0) = -403.07098734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12585 total energy-change (2. order) :-0.4096067E+01 (-0.1752635E+00) number of electron 674.0000014 magnetization 26.6103437 augmentation part 200.1684732 magnetization 18.1729292 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.471241 electrons x Angstroem Tr[quadrupol] -14398.897649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006497 eV added-field ion interaction 19.762927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72970E+00 rms(broyden)= 0.72969E+00 rms(prec ) = 0.89241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8797 5.0175 2.2889 1.4483 1.4483 0.7204 0.7204 0.7199 0.7199 0.4736 0.3479 0.3479 0.1335 0.3164 0.3164 0.2285 0.2079 0.1862 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.40861578 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399426.56353187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.64861414 PAW double counting = 62094.84307190 -60472.87988384 entropy T*S EENTRO = -0.02504080 eigenvalues EBANDS = -2477.05325626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.17158644 eV energy without entropy = -407.14654564 energy(sigma->0) = -407.16323951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11956 total energy-change (2. order) :-0.1933687E+01 (-0.7988294E-01) number of electron 674.0000014 magnetization 24.0705990 augmentation part 200.0415464 magnetization 17.4733519 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.298345 electrons x Angstroem Tr[quadrupol] -14400.576761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002604 eV added-field ion interaction 10.731690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77443E+00 rms(broyden)= 0.77442E+00 rms(prec ) = 0.95171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8565 5.2300 2.3375 1.4682 1.4682 0.7225 0.7225 0.7263 0.7263 0.4753 0.3479 0.3479 0.3180 0.3180 0.1335 0.2267 0.2084 0.1867 0.1920 0.1168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.38127181 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399457.02243007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.24079056 PAW double counting = 62005.85548298 -60383.48051623 entropy T*S EENTRO = -0.02321255 eigenvalues EBANDS = -2438.50648408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.10527306 eV energy without entropy = -409.08206051 energy(sigma->0) = -409.09753555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11258 total energy-change (2. order) :-0.8988820E+00 (-0.3065317E-01) number of electron 674.0000014 magnetization 23.3821872 augmentation part 199.9856250 magnetization 17.9212948 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.198756 electrons x Angstroem Tr[quadrupol] -14402.530842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001156 eV added-field ion interaction 15.451602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70166E+00 rms(broyden)= 0.70166E+00 rms(prec ) = 0.84928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8219 5.2513 2.3413 1.4709 1.4709 0.7220 0.7220 0.7263 0.7263 0.4669 0.3479 0.3479 0.3146 0.3146 0.1335 0.2272 0.2082 0.1865 0.1908 0.1346 0.1346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.10263268 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399479.72949565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.47676181 PAW double counting = 61941.64337129 -60319.01285936 entropy T*S EENTRO = -0.01958748 eigenvalues EBANDS = -2420.91480288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.00415507 eV energy without entropy = -409.98456760 energy(sigma->0) = -409.99762591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10654 total energy-change (2. order) :-0.3448398E+00 (-0.3560103E-02) number of electron 674.0000014 magnetization 22.8745902 augmentation part 199.9741086 magnetization 17.7348524 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.192313 electrons x Angstroem Tr[quadrupol] -14403.108565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001082 eV added-field ion interaction 18.967317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67901E+00 rms(broyden)= 0.67901E+00 rms(prec ) = 0.81310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8136 5.2855 2.3453 1.4739 1.4739 0.7200 0.7200 0.7267 0.7267 0.3420 0.3420 0.4675 0.3479 0.3479 0.3175 0.3175 0.1335 0.2268 0.2090 0.1985 0.1867 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.61842122 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399485.67030765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.14873888 PAW double counting = 61928.82024109 -60306.15210276 entropy T*S EENTRO = -0.01899523 eigenvalues EBANDS = -2418.54481496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34899490 eV energy without entropy = -410.32999967 energy(sigma->0) = -410.34266316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) :-0.3078488E+00 (-0.1614518E-02) number of electron 674.0000014 magnetization 21.1983919 augmentation part 199.9675509 magnetization 16.2860925 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.122721 electrons x Angstroem Tr[quadrupol] -14402.893733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000441 eV added-field ion interaction 8.075944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71694E+00 rms(broyden)= 0.71694E+00 rms(prec ) = 0.87479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8559 5.6138 2.3609 1.4864 1.4864 0.8880 0.8880 0.7193 0.7193 0.7193 0.7193 0.5232 0.3479 0.3479 0.3476 0.3110 0.1335 0.2284 0.2284 0.2064 0.1878 0.1833 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72768895 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399489.20474565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91275118 PAW double counting = 61920.23528325 -60297.55342979 entropy T*S EENTRO = -0.01624960 eigenvalues EBANDS = -2404.20796652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65684369 eV energy without entropy = -410.64059409 energy(sigma->0) = -410.65142716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11854 total energy-change (2. order) :-0.2873053E+00 (-0.5539139E-02) number of electron 674.0000014 magnetization 19.9925519 augmentation part 199.9537336 magnetization 15.8579478 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.049667 electrons x Angstroem Tr[quadrupol] -14403.599206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction 2.082925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69405E+00 rms(broyden)= 0.69405E+00 rms(prec ) = 0.83323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8511 5.7229 2.3613 1.4893 1.4893 1.1006 1.1006 0.7231 0.7231 0.7197 0.7197 0.5282 0.3479 0.3479 0.3434 0.3150 0.1335 0.2228 0.2228 0.2261 0.2082 0.1865 0.1896 0.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73503877 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399500.41575146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.61594179 PAW double counting = 61896.14683021 -60273.47327563 entropy T*S EENTRO = -0.01339470 eigenvalues EBANDS = -2386.98936248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94414899 eV energy without entropy = -410.93075429 energy(sigma->0) = -410.93968409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11062 total energy-change (2. order) :-0.3190130E+00 (-0.2194844E-02) number of electron 674.0000014 magnetization 21.0577491 augmentation part 199.9427266 magnetization 17.4903146 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.022459 electrons x Angstroem Tr[quadrupol] -14404.237794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.673838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64523E+00 rms(broyden)= 0.64523E+00 rms(prec ) = 0.75204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8428 5.7084 2.3622 1.4901 1.4901 0.9142 0.9253 0.9253 0.7200 0.7200 0.7167 0.7167 0.5431 0.3479 0.3479 0.1335 0.3386 0.3274 0.2618 0.2618 0.2296 0.2074 0.1859 0.1884 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32600900 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399507.95457561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.23311735 PAW double counting = 61883.06861107 -60260.41424497 entropy T*S EENTRO = -0.00979763 eigenvalues EBANDS = -2377.96210571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26316199 eV energy without entropy = -411.25336436 energy(sigma->0) = -411.25989611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10429 total energy-change (2. order) :-0.6760115E-02 (-0.1020678E-02) number of electron 674.0000014 magnetization 20.0443107 augmentation part 199.9521128 magnetization 15.9990896 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.048929 electrons x Angstroem Tr[quadrupol] -14403.792781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 1.468034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65798E+00 rms(broyden)= 0.65798E+00 rms(prec ) = 0.76986E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8718 5.8185 2.3367 1.4895 1.4895 1.4783 1.4783 0.7226 0.7226 0.7154 0.7154 0.6411 0.6411 0.5416 0.3479 0.3479 0.3518 0.1335 0.3185 0.2725 0.2534 0.2306 0.2074 0.1858 0.1882 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.12015006 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399503.30736713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.24642598 PAW double counting = 61892.83521942 -60270.18752350 entropy T*S EENTRO = -0.01399014 eigenvalues EBANDS = -2383.41266129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.26992211 eV energy without entropy = -411.25593197 energy(sigma->0) = -411.26525873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10576 total energy-change (2. order) :-0.2178630E+00 (-0.7029112E-03) number of electron 674.0000014 magnetization 13.0357574 augmentation part 199.9493370 magnetization 9.4035169 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.018100 electrons x Angstroem Tr[quadrupol] -14404.087686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.435050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67639E+00 rms(broyden)= 0.67639E+00 rms(prec ) = 0.80151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0296 7.1781 3.1384 3.1384 2.2003 1.4177 1.4177 0.7360 0.7360 0.8410 0.8410 0.6646 0.6646 0.5675 0.3479 0.3479 0.3523 0.3359 0.1335 0.2923 0.2465 0.2309 0.2074 0.1856 0.1877 0.1937 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.08722669 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399506.05459851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04527366 PAW double counting = 61887.90694492 -60265.28746506 entropy T*S EENTRO = -0.01032784 eigenvalues EBANDS = -2379.62466351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48778513 eV energy without entropy = -411.47745729 energy(sigma->0) = -411.48434252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16171 total energy-change (2. order) :-0.7948112E+00 (-0.3188399E-01) number of electron 674.0000014 magnetization 5.1968760 augmentation part 200.0020058 magnetization 3.2405451 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.149632 electrons x Angstroem Tr[quadrupol] -14406.016973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000655 eV added-field ion interaction -3.150143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69614E+00 rms(broyden)= 0.69613E+00 rms(prec ) = 0.89915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1625 11.0021 3.3726 3.3726 2.0463 1.4238 1.4238 0.7358 0.7358 0.8435 0.8435 0.7783 0.5620 0.5620 0.4859 0.3479 0.3479 0.3783 0.1335 0.3065 0.2917 0.2415 0.2318 0.2073 0.1858 0.1882 0.1663 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50138760 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399521.23522319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.36011932 PAW double counting = 61863.30772730 -60241.00995144 entropy T*S EENTRO = 0.01544081 eigenvalues EBANDS = -2360.67192124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.28259632 eV energy without entropy = -412.29803713 energy(sigma->0) = -412.28774326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16248 total energy-change (2. order) :-0.4124787E+00 (-0.3106359E-01) number of electron 674.0000014 magnetization 6.6446537 augmentation part 200.0537420 magnetization 6.2466165 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.307388 electrons x Angstroem Tr[quadrupol] -14408.973345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002764 eV added-field ion interaction -8.305567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55952E+00 rms(broyden)= 0.55952E+00 rms(prec ) = 0.70671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1552 11.8731 2.9574 2.9574 2.0716 1.5731 1.5731 0.7352 0.7352 0.8434 0.8434 0.8230 0.6399 0.6399 0.5552 0.3479 0.3479 0.3758 0.3429 0.1335 0.3000 0.2845 0.2437 0.2315 0.2073 0.1858 0.1882 0.1672 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.34385430 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399551.53918866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.75643566 PAW double counting = 61846.78129678 -60224.95885007 entropy T*S EENTRO = 0.00266122 eigenvalues EBANDS = -2324.53110874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69507499 eV energy without entropy = -412.69773621 energy(sigma->0) = -412.69596207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15846 total energy-change (2. order) :-0.1410730E+01 (-0.2347343E-01) number of electron 674.0000014 magnetization 3.8350558 augmentation part 199.9503299 magnetization 2.9727991 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.297739 electrons x Angstroem Tr[quadrupol] -14409.978695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002593 eV added-field ion interaction -7.156510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27029E+00 rms(broyden)= 0.27027E+00 rms(prec ) = 0.28352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 15.4146 2.9292 2.9292 2.1080 1.7122 1.7122 0.9712 0.9712 0.7337 0.7337 0.7514 0.7514 0.5854 0.5854 0.5660 0.3479 0.3479 0.3649 0.3438 0.1335 0.2980 0.2633 0.2433 0.2316 0.2073 0.1858 0.1882 0.1662 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.49308245 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399573.12959961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34904924 PAW double counting = 61838.70199177 -60216.65787013 entropy T*S EENTRO = 0.00326039 eigenvalues EBANDS = -2304.31554389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.10580528 eV energy without entropy = -414.10906567 energy(sigma->0) = -414.10689208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15894 total energy-change (2. order) :-0.1871682E+01 (-0.2131364E-01) number of electron 674.0000014 magnetization 1.3150594 augmentation part 199.9551345 magnetization 0.9391434 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.430147 electrons x Angstroem Tr[quadrupol] -14412.035626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005413 eV added-field ion interaction -9.055699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31732E+00 rms(broyden)= 0.31731E+00 rms(prec ) = 0.38649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 17.2938 2.9565 2.9565 2.0676 1.7737 1.7737 1.0111 1.0111 0.7352 0.7352 0.7900 0.7900 0.6204 0.5845 0.5845 0.3479 0.3479 0.4065 0.3748 0.1335 0.3088 0.2971 0.2457 0.2457 0.2316 0.2073 0.1858 0.1882 0.1663 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.59107336 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399595.05993435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58389358 PAW double counting = 61791.30563863 -60169.18302692 entropy T*S EENTRO = 0.00373471 eigenvalues EBANDS = -2280.66869068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97748717 eV energy without entropy = -415.98122188 energy(sigma->0) = -415.97873207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14496 total energy-change (2. order) : 0.1941316E+00 (-0.6364485E-02) number of electron 674.0000014 magnetization 0.6625778 augmentation part 200.0029502 magnetization 0.8226151 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.527951 electrons x Angstroem Tr[quadrupol] -14413.060638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008154 eV added-field ion interaction -11.114728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35027E+00 rms(broyden)= 0.35026E+00 rms(prec ) = 0.42138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 17.8654 3.0286 3.0286 2.0170 1.8302 1.8302 1.0214 1.0214 0.8489 0.8489 0.7362 0.7362 0.6745 0.6150 0.6150 0.4646 0.3479 0.3479 0.3724 0.1335 0.3189 0.2990 0.2557 0.2430 0.2314 0.2073 0.2138 0.1858 0.1882 0.1663 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.52930314 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399600.64758288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70038028 PAW double counting = 61782.43700996 -60160.54128203 entropy T*S EENTRO = 0.00614484 eigenvalues EBANDS = -2272.71715334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78335554 eV energy without entropy = -415.78950038 energy(sigma->0) = -415.78540382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13196 total energy-change (2. order) :-0.1293377E-01 (-0.3914659E-02) number of electron 674.0000014 magnetization 1.5826218 augmentation part 200.0187279 magnetization 1.8720486 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.569824 electrons x Angstroem Tr[quadrupol] -14413.206267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009499 eV added-field ion interaction -11.996256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29377E+00 rms(broyden)= 0.29376E+00 rms(prec ) = 0.34704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 18.0962 3.2265 3.2265 1.9343 1.9343 1.8289 1.1928 1.1928 0.8506 0.8506 0.7351 0.7351 0.7538 0.6408 0.6408 0.5012 0.3479 0.3479 0.3906 0.3624 0.1335 0.3223 0.2965 0.2557 0.2437 0.2316 0.2073 0.1858 0.1882 0.1664 0.1664 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.64643107 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399597.35035801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61384988 PAW double counting = 61794.06054386 -60172.35704920 entropy T*S EENTRO = 0.00564842 eigenvalues EBANDS = -2274.86517983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79628931 eV energy without entropy = -415.80193773 energy(sigma->0) = -415.79817212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13653 total energy-change (2. order) :-0.6730723E+00 (-0.6162411E-02) number of electron 674.0000014 magnetization 2.2964072 augmentation part 200.0183519 magnetization 2.3228556 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.561132 electrons x Angstroem Tr[quadrupol] -14412.540432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009212 eV added-field ion interaction -11.813279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20824E+00 rms(broyden)= 0.20824E+00 rms(prec ) = 0.23962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 19.2594 3.2377 3.2377 2.1196 2.1196 1.4568 1.4568 1.4395 0.8490 0.8490 0.7348 0.7348 0.6540 0.6540 0.6665 0.5424 0.5424 0.3479 0.3479 0.3592 0.3592 0.1335 0.3058 0.2923 0.2485 0.2449 0.2316 0.2073 0.1858 0.1882 0.1663 0.1663 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.82969517 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399581.54520728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87593180 PAW double counting = 61833.39708179 -60211.96185429 entropy T*S EENTRO = 0.00508327 eigenvalues EBANDS = -2290.51991658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46936164 eV energy without entropy = -416.47444491 energy(sigma->0) = -416.47105606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12365 total energy-change (2. order) :-0.4447914E+00 (-0.2381840E-02) number of electron 674.0000014 magnetization 1.8595968 augmentation part 200.0345997 magnetization 1.6876326 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.510347 electrons x Angstroem Tr[quadrupol] -14411.674322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007620 eV added-field ion interaction -10.744124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17972E+00 rms(broyden)= 0.17971E+00 rms(prec ) = 0.21001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 20.5092 3.0751 3.0751 2.2367 2.2367 1.5369 1.5369 1.3633 0.8629 0.8629 0.7347 0.7347 0.6918 0.6918 0.5877 0.5877 0.5939 0.3479 0.3479 0.3785 0.3785 0.1335 0.3220 0.3041 0.2882 0.2446 0.2446 0.2315 0.2073 0.1858 0.1882 0.1663 0.1663 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.90044256 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399559.84090957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34737747 PAW double counting = 61857.36859507 -60236.09748437 entropy T*S EENTRO = 0.00382709 eigenvalues EBANDS = -2313.04582584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91415308 eV energy without entropy = -416.91798016 energy(sigma->0) = -416.91542877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11004 total energy-change (2. order) :-0.1511311E+00 (-0.9935237E-03) number of electron 674.0000014 magnetization 1.5939733 augmentation part 200.0654355 magnetization 1.4995103 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.467652 electrons x Angstroem Tr[quadrupol] -14411.217628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006398 eV added-field ion interaction -9.845276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17856E+00 rms(broyden)= 0.17856E+00 rms(prec ) = 0.22776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 21.5863 2.9188 2.9188 2.3979 2.3979 1.5517 1.5517 1.3879 0.9350 0.9350 0.7351 0.7351 0.7698 0.7698 0.6221 0.6221 0.5607 0.5238 0.3479 0.3479 0.3728 0.3728 0.1335 0.3146 0.2974 0.2617 0.2316 0.2413 0.2413 0.2073 0.1858 0.1882 0.1662 0.1662 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.80051145 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399543.09160383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09941665 PAW double counting = 61857.83226759 -60236.63109711 entropy T*S EENTRO = 0.00378891 eigenvalues EBANDS = -2330.52839235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06528418 eV energy without entropy = -417.06907310 energy(sigma->0) = -417.06654715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10823 total energy-change (2. order) :-0.7918231E-02 (-0.7367607E-03) number of electron 674.0000014 magnetization 1.6137562 augmentation part 200.0886903 magnetization 1.5573802 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.427341 electrons x Angstroem Tr[quadrupol] -14410.653780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005343 eV added-field ion interaction -8.996615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17646E+00 rms(broyden)= 0.17645E+00 rms(prec ) = 0.23096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 21.8785 2.8885 2.8885 2.4789 2.4789 1.5551 1.5551 1.4427 0.9908 0.9908 0.7352 0.7352 0.8015 0.8015 0.6345 0.6345 0.5536 0.5536 0.3479 0.3479 0.3823 0.3823 0.1335 0.3204 0.2991 0.2761 0.2452 0.2452 0.2316 0.2073 0.1858 0.1882 0.2015 0.1662 0.1662 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.65022801 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399526.42555117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00664633 PAW double counting = 61859.96117831 -60238.81124132 entropy T*S EENTRO = 0.00260787 eigenvalues EBANDS = -2347.90689496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07320241 eV energy without entropy = -417.07581029 energy(sigma->0) = -417.07407170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10722 total energy-change (2. order) : 0.2951521E-02 (-0.5088403E-03) number of electron 674.0000014 magnetization 1.8422936 augmentation part 200.1022733 magnetization 1.7563897 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.400157 electrons x Angstroem Tr[quadrupol] -14409.549958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004685 eV added-field ion interaction -19.169650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14553E+00 rms(broyden)= 0.14553E+00 rms(prec ) = 0.19033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 21.7891 2.8910 2.8910 2.4517 2.4517 1.6168 1.6168 1.5520 1.0493 1.0493 0.7353 0.7353 0.8283 0.8283 0.6670 0.6670 0.5522 0.5522 0.5249 0.3479 0.3479 0.3654 0.3654 0.1335 0.3137 0.2978 0.2682 0.2315 0.2424 0.2424 0.2073 0.1858 0.1882 0.1663 0.1663 0.1674 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.47785178 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399509.61409658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93567850 PAW double counting = 61864.92466950 -60243.80859424 entropy T*S EENTRO = 0.00271216 eigenvalues EBANDS = -2354.43829651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07025089 eV energy without entropy = -417.07296305 energy(sigma->0) = -417.07115494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11190 total energy-change (2. order) :-0.7778335E-01 (-0.6093179E-03) number of electron 674.0000014 magnetization 2.1481029 augmentation part 200.1141448 magnetization 1.9789145 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.349486 electrons x Angstroem Tr[quadrupol] -14408.864856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003573 eV added-field ion interaction -12.571271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12463E+00 rms(broyden)= 0.12462E+00 rms(prec ) = 0.16048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 21.5932 2.8382 2.8382 2.4352 1.9548 1.9548 1.9459 1.9459 1.0578 1.0578 0.8889 0.8889 0.7350 0.7350 0.6969 0.6969 0.6108 0.6108 0.5466 0.3479 0.3479 0.3836 0.3579 0.3579 0.3079 0.2948 0.1335 0.2617 0.2315 0.2411 0.2411 0.2073 0.1858 0.1882 0.1686 0.1662 0.1662 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.07734179 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399488.38427544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78974530 PAW double counting = 61871.30006302 -60250.18748304 entropy T*S EENTRO = 0.00215350 eigenvalues EBANDS = -2382.19540387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14803424 eV energy without entropy = -417.15018774 energy(sigma->0) = -417.14875207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12473 total energy-change (2. order) :-0.8473468E-01 (-0.1402582E-02) number of electron 674.0000014 magnetization 1.8646903 augmentation part 200.1322202 magnetization 1.5657847 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.250666 electrons x Angstroem Tr[quadrupol] -14406.845826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001838 eV added-field ion interaction -12.756126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86785E-01 rms(broyden)= 0.86781E-01 rms(prec ) = 0.99930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 21.7673 2.7826 2.7826 2.7935 2.4516 2.4516 1.7046 1.7046 1.1206 1.1206 0.8954 0.8954 0.7349 0.7349 0.6735 0.6735 0.6294 0.6294 0.5525 0.5525 0.3479 0.3479 0.3787 0.3787 0.3249 0.3069 0.2938 0.1335 0.2619 0.2316 0.2413 0.2413 0.2073 0.1858 0.1882 0.1686 0.1663 0.1663 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.89422202 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399446.68879211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59288229 PAW double counting = 61879.76304863 -60258.60396587 entropy T*S EENTRO = 0.00221719 eigenvalues EBANDS = -2423.64220556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23276891 eV energy without entropy = -417.23498610 energy(sigma->0) = -417.23350798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11629 total energy-change (2. order) :-0.1262360E+00 (-0.6934131E-03) number of electron 674.0000014 magnetization 1.3899429 augmentation part 200.1533786 magnetization 1.1123432 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.177640 electrons x Angstroem Tr[quadrupol] -14405.529359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000923 eV added-field ion interaction -9.569932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55730E-01 rms(broyden)= 0.55727E-01 rms(prec ) = 0.57915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 22.0241 2.7800 2.7800 3.0421 2.6887 2.6887 1.6421 1.6421 1.2241 1.2241 0.9064 0.9064 0.7350 0.7350 0.7067 0.7067 0.6421 0.6421 0.5930 0.5930 0.3479 0.3479 0.4141 0.3679 0.3529 0.3175 0.1335 0.2987 0.2896 0.2604 0.2315 0.2412 0.2412 0.2073 0.1858 0.1882 0.1686 0.1663 0.1663 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.08133091 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399414.85405790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37596882 PAW double counting = 61885.71362653 -60264.56274705 entropy T*S EENTRO = 0.00216044 eigenvalues EBANDS = -2458.56511116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35900491 eV energy without entropy = -417.36116535 energy(sigma->0) = -417.35972506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.8557734E-01 (-0.5173118E-03) number of electron 674.0000014 magnetization 1.2080942 augmentation part 200.1753920 magnetization 1.0073784 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.113939 electrons x Angstroem Tr[quadrupol] -14404.484906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction -5.458294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40340E-01 rms(broyden)= 0.40337E-01 rms(prec ) = 0.44073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 22.1066 3.3148 2.7797 2.7797 2.7778 2.7778 1.5366 1.5366 1.4195 1.4195 0.8961 0.8961 0.7350 0.7350 0.7370 0.7370 0.6493 0.6493 0.6224 0.6224 0.5545 0.3479 0.3479 0.3731 0.3731 0.3479 0.1335 0.3069 0.2959 0.2702 0.2571 0.2316 0.2411 0.2411 0.2073 0.1858 0.1882 0.1686 0.1663 0.1663 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.19351239 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399387.86062930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21558072 PAW double counting = 61892.05000450 -60270.94580390 entropy T*S EENTRO = 0.00178821 eigenvalues EBANDS = -2489.54885938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44458225 eV energy without entropy = -417.44637046 energy(sigma->0) = -417.44517832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10865 total energy-change (2. order) :-0.6547692E-03 (-0.2763528E-03) number of electron 674.0000014 magnetization 0.9489667 augmentation part 200.1864811 magnetization 0.7740435 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.067910 electrons x Angstroem Tr[quadrupol] -14403.723925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction -2.848031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39038E-01 rms(broyden)= 0.39037E-01 rms(prec ) = 0.43257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 22.1735 4.3707 2.7936 2.7936 2.7718 2.7718 2.0663 1.4821 1.4821 1.2610 0.9151 0.9151 0.7349 0.7349 0.7575 0.7575 0.6667 0.6667 0.7081 0.7081 0.5913 0.3479 0.3479 0.4078 0.3691 0.3691 0.3267 0.3068 0.2949 0.1335 0.2625 0.2316 0.2475 0.2413 0.2413 0.2073 0.1858 0.1882 0.1686 0.1663 0.1663 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.80402014 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399370.09003829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17522612 PAW double counting = 61898.60040400 -60277.54486489 entropy T*S EENTRO = 0.00169399 eigenvalues EBANDS = -2509.84150259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44523702 eV energy without entropy = -417.44693101 energy(sigma->0) = -417.44580169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12440 total energy-change (2. order) :-0.6415884E-02 (-0.8657598E-03) number of electron 674.0000014 magnetization 0.4887134 augmentation part 200.2021631 magnetization 0.3447028 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.018097 electrons x Angstroem Tr[quadrupol] -14402.183994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.704969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40740E-01 rms(broyden)= 0.40738E-01 rms(prec ) = 0.45427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 22.4799 6.6737 2.8199 2.8199 2.6766 2.6766 2.3199 1.5547 1.5547 1.1387 1.1387 0.9319 0.9319 0.7350 0.7350 0.7691 0.7691 0.6583 0.6583 0.6222 0.6222 0.5593 0.3479 0.3479 0.3948 0.3606 0.3606 0.1335 0.3143 0.3056 0.2923 0.2615 0.2316 0.2417 0.2417 0.2403 0.2073 0.1858 0.1882 0.1686 0.1663 0.1663 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35714547 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399336.71333695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10975390 PAW double counting = 61912.57832453 -60291.62123701 entropy T*S EENTRO = 0.00121127 eigenvalues EBANDS = -2546.61333863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45165291 eV energy without entropy = -417.45286417 energy(sigma->0) = -417.45205666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12171 total energy-change (2. order) :-0.1400049E+00 (-0.7643887E-03) number of electron 674.0000014 magnetization 0.1205304 augmentation part 200.2103923 magnetization 0.0572205 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.075687 electrons x Angstroem Tr[quadrupol] -14401.198895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction 5.658239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33860E-01 rms(broyden)= 0.33858E-01 rms(prec ) = 0.36839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 22.8117 8.0965 2.8235 2.8235 2.7950 2.7950 2.1952 1.5785 1.5785 1.2195 1.2195 0.9263 0.9263 0.7350 0.7350 0.8491 0.8491 0.6532 0.6532 0.6328 0.6328 0.5790 0.3479 0.3479 0.4605 0.3702 0.3702 0.3583 0.1335 0.3141 0.3027 0.2926 0.2615 0.2073 0.2316 0.2418 0.2418 0.2396 0.1858 0.1882 0.1686 0.1663 0.1663 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.31025689 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399313.19883961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93317791 PAW double counting = 61919.11798499 -60298.22530075 entropy T*S EENTRO = 0.00087527 eigenvalues EBANDS = -2574.97963701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59165781 eV energy without entropy = -417.59253308 energy(sigma->0) = -417.59194957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11361 total energy-change (2. order) :-0.1104432E+00 (-0.3653443E-03) number of electron 674.0000014 magnetization -0.1860311 augmentation part 200.2114945 magnetization -0.1779498 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.082505 electrons x Angstroem Tr[quadrupol] -14400.803284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction 4.444742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27519E-01 rms(broyden)= 0.27518E-01 rms(prec ) = 0.30318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 23.2517 6.1428 2.8963 2.8963 2.6735 2.6735 1.5434 1.5434 1.1594 1.1594 0.8983 0.8983 0.8281 0.6508 0.6508 0.6432 0.6432 0.5750 0.4317 0.4317 0.4025 0.3574 0.3574 0.3469 0.1562 0.1646 0.1718 0.1718 0.1679 0.1976 0.1882 0.3247 0.3046 0.2968 0.2701 0.2657 0.2269 0.2417 0.2417 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.09672854 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399305.99960364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81472315 PAW double counting = 61917.37747811 -60296.49585667 entropy T*S EENTRO = 0.00083096 eigenvalues EBANDS = -2580.94622601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70210105 eV energy without entropy = -417.70293201 energy(sigma->0) = -417.70237803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) : 0.1046986E-01 (-0.3488416E-03) number of electron 674.0000014 magnetization -0.0396599 augmentation part 200.1975886 magnetization 0.0457729 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.012657 electrons x Angstroem Tr[quadrupol] -14401.556490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.568594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19755E-01 rms(broyden)= 0.19752E-01 rms(prec ) = 0.20317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 22.8822 7.1904 2.9044 2.9044 2.7008 2.3750 1.6145 1.6145 1.4466 1.0462 1.0462 0.9022 0.9022 0.6632 0.6632 0.6116 0.6116 0.6080 0.4407 0.4407 0.5150 0.3830 0.3591 0.3591 0.1589 0.1646 0.1693 0.1673 0.1788 0.1882 0.3288 0.3089 0.2985 0.2844 0.2129 0.2406 0.2406 0.2568 0.2314 0.2464 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22077499 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399325.05319075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86775438 PAW double counting = 61904.03091990 -60283.07812417 entropy T*S EENTRO = 0.00125488 eigenvalues EBANDS = -2558.13084491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69163118 eV energy without entropy = -417.69288606 energy(sigma->0) = -417.69204948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10596 total energy-change (2. order) :-0.2262835E-01 (-0.7407423E-04) number of electron 674.0000014 magnetization 0.0127389 augmentation part 200.1929339 magnetization 0.0603451 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.015440 electrons x Angstroem Tr[quadrupol] -14401.377711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.647528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12155E-01 rms(broyden)= 0.12155E-01 rms(prec ) = 0.13057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 22.7680 8.1800 2.8990 2.8990 2.8274 2.1267 2.1267 1.5587 1.5587 1.1170 1.1170 0.9074 0.9074 0.6643 0.6643 0.6411 0.6411 0.6161 0.5782 0.4263 0.4263 0.4174 0.3787 0.3591 0.3591 0.3151 0.3010 0.2938 0.2938 0.1591 0.1646 0.1673 0.1693 0.1785 0.1882 0.2081 0.2653 0.2653 0.2290 0.2423 0.2423 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.29970726 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399322.72168671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85615747 PAW double counting = 61905.88826712 -60284.91933887 entropy T*S EENTRO = 0.00122588 eigenvalues EBANDS = -2560.56841620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71425954 eV energy without entropy = -417.71548541 energy(sigma->0) = -417.71466816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10806 total energy-change (2. order) :-0.2506668E-01 (-0.6237016E-04) number of electron 674.0000014 magnetization -0.0669503 augmentation part 200.1879198 magnetization -0.0365254 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.011559 electrons x Angstroem Tr[quadrupol] -14401.286160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.450259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92197E-02 rms(broyden)= 0.92194E-02 rms(prec ) = 0.10544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 22.9474 8.5292 2.8943 2.8943 2.8588 2.3197 2.3197 1.5054 1.5054 1.1111 1.1111 0.8991 0.8991 0.8311 0.6642 0.6642 0.6433 0.6025 0.6025 0.5425 0.4144 0.4144 0.3911 0.3607 0.3607 0.3373 0.1594 0.1646 0.1673 0.1691 0.1788 0.1882 0.2065 0.3154 0.3050 0.3002 0.2662 0.2662 0.2726 0.2290 0.2431 0.2431 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10244059 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399321.92504545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83960859 PAW double counting = 61906.67075444 -60285.68601446 entropy T*S EENTRO = 0.00122042 eigenvalues EBANDS = -2561.19211486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73932622 eV energy without entropy = -417.74054664 energy(sigma->0) = -417.73973303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10490 total energy-change (2. order) :-0.2471176E-01 (-0.2593506E-04) number of electron 674.0000014 magnetization -0.1160556 augmentation part 200.1881889 magnetization -0.0737252 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.003533 electrons x Angstroem Tr[quadrupol] -14401.286923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.137644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94841E-02 rms(broyden)= 0.94839E-02 rms(prec ) = 0.11246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4547 23.0345 8.9339 2.8850 2.8850 2.8640 2.4154 2.4154 1.5000 1.5000 1.1479 1.0923 1.0923 0.8993 0.8993 0.6732 0.6732 0.6699 0.6105 0.6105 0.4657 0.4657 0.4890 0.4890 0.3776 0.3600 0.3600 0.1494 0.1646 0.1715 0.1698 0.1674 0.1882 0.1952 0.3203 0.3119 0.3032 0.3000 0.2701 0.2701 0.2635 0.2272 0.2420 0.2420 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78982929 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399322.13309031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81357496 PAW double counting = 61905.27007032 -60284.28074266 entropy T*S EENTRO = 0.00131556 eigenvalues EBANDS = -2560.67481965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76403797 eV energy without entropy = -417.76535353 energy(sigma->0) = -417.76447649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.3227722E-01 (-0.2189100E-04) number of electron 674.0000014 magnetization -0.0360402 augmentation part 200.1889334 magnetization 0.0109579 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.006257 electrons x Angstroem Tr[quadrupol] -14401.300851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.243735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11424E-01 rms(broyden)= 0.11424E-01 rms(prec ) = 0.14550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 16.9078 7.6902 2.9486 2.9486 2.4122 2.2494 2.2494 1.3203 1.2505 0.9058 0.9058 0.9130 0.8702 0.8702 0.8144 0.5563 0.5563 0.5643 0.5643 0.0951 0.4162 0.3864 0.3764 0.1677 0.1653 0.1645 0.1835 0.1889 0.2019 0.3350 0.3262 0.3054 0.2972 0.2972 0.2949 0.2658 0.2512 0.2405 0.2405 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40845000 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399322.65805233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77922759 PAW double counting = 61903.86101483 -60282.87183139 entropy T*S EENTRO = 0.00133842 eigenvalues EBANDS = -2559.76628682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79631519 eV energy without entropy = -417.79765361 energy(sigma->0) = -417.79676133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10962 total energy-change (2. order) :-0.2359867E-01 (-0.1682025E-04) number of electron 674.0000014 magnetization -0.0059751 augmentation part 200.1880640 magnetization 0.0181158 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.009461 electrons x Angstroem Tr[quadrupol] -14401.282873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.396795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63622E-02 rms(broyden)= 0.63619E-02 rms(prec ) = 0.76911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3258 17.0920 7.9158 2.9536 2.9536 2.4282 2.2041 2.2041 1.6261 1.4715 0.9014 0.9014 0.9446 0.9045 0.9045 0.8464 0.5889 0.5889 0.5595 0.5550 0.0948 0.4270 0.4105 0.3819 0.3672 0.1645 0.1653 0.1677 0.1824 0.1888 0.2020 0.3334 0.2994 0.2994 0.3046 0.3046 0.2851 0.2651 0.2478 0.2413 0.2413 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25538814 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399323.10334212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75835137 PAW double counting = 61903.54924852 -60282.56037525 entropy T*S EENTRO = 0.00133686 eigenvalues EBANDS = -2559.17034589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81991386 eV energy without entropy = -417.82125072 energy(sigma->0) = -417.82035948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.1841946E-01 (-0.1151593E-04) number of electron 674.0000014 magnetization -0.0214431 augmentation part 200.1873519 magnetization -0.0090513 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.017209 electrons x Angstroem Tr[quadrupol] -14401.304473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.721731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58892E-02 rms(broyden)= 0.58890E-02 rms(prec ) = 0.84150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 17.5342 8.0336 2.9430 2.9430 2.4266 2.3456 2.3456 2.0250 1.3841 1.0386 0.9154 0.9154 0.9362 0.9362 0.8446 0.5978 0.5978 0.5408 0.5408 0.5620 0.0935 0.4068 0.4068 0.3783 0.1677 0.1654 0.1645 0.1830 0.1889 0.2029 0.3539 0.3264 0.3033 0.3033 0.3015 0.3015 0.2840 0.2654 0.2400 0.2400 0.2423 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93044669 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399324.07721443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74207126 PAW double counting = 61903.43857614 -60282.45237839 entropy T*S EENTRO = 0.00131935 eigenvalues EBANDS = -2557.87097845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83833333 eV energy without entropy = -417.83965268 energy(sigma->0) = -417.83877311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.8751834E-02 (-0.5306467E-05) number of electron 674.0000014 magnetization -0.0269037 augmentation part 200.1876308 magnetization -0.0148630 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.022651 electrons x Angstroem Tr[quadrupol] -14401.341962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.017525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35312E-02 rms(broyden)= 0.35310E-02 rms(prec ) = 0.47226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 17.6103 8.5352 2.9696 2.9696 2.6464 2.6464 2.4088 2.0932 1.2114 1.2114 0.9101 0.9101 0.9179 0.9179 0.8492 0.7762 0.5763 0.5763 0.5587 0.5587 0.5511 0.0901 0.4080 0.3871 0.3762 0.1644 0.1652 0.1677 0.1784 0.1883 0.2023 0.3457 0.3224 0.3061 0.3061 0.2986 0.2986 0.2833 0.2629 0.2419 0.2419 0.2402 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63464558 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399325.14073545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73384694 PAW double counting = 61902.88347563 -60281.89973119 entropy T*S EENTRO = 0.00132188 eigenvalues EBANDS = -2556.50973306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84708516 eV energy without entropy = -417.84840704 energy(sigma->0) = -417.84752579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8061 total energy-change (2. order) :-0.3372548E-02 (-0.4146005E-05) number of electron 674.0000014 magnetization -0.0113616 augmentation part 200.1875710 magnetization -0.0006408 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.026633 electrons x Angstroem Tr[quadrupol] -14401.371669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.196412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23735E-02 rms(broyden)= 0.23731E-02 rms(prec ) = 0.25147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 17.6081 9.1477 2.9741 2.9741 2.8188 2.8188 2.4413 2.0716 1.3029 1.3029 0.9186 0.9186 0.9339 0.9339 0.8858 0.8858 0.6267 0.6267 0.5501 0.5501 0.5614 0.0828 0.4103 0.3997 0.3864 0.1644 0.1652 0.1677 0.1766 0.2018 0.1882 0.3533 0.3366 0.3182 0.3182 0.3048 0.2855 0.2776 0.2936 0.2630 0.2419 0.2419 0.2403 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.45575268 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399325.95102475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73118907 PAW double counting = 61902.46990542 -60281.48623428 entropy T*S EENTRO = 0.00132356 eigenvalues EBANDS = -2555.52119391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85045771 eV energy without entropy = -417.85178127 energy(sigma->0) = -417.85089890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7620 total energy-change (2. order) :-0.1554881E-02 (-0.2893867E-05) number of electron 674.0000014 magnetization 0.0047815 augmentation part 200.1870757 magnetization 0.0103993 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.029560 electrons x Angstroem Tr[quadrupol] -14401.399810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.327906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23842E-02 rms(broyden)= 0.23840E-02 rms(prec ) = 0.30578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 12.9476 8.8316 2.2459 2.2459 2.8351 2.8351 1.8959 1.6272 1.6272 1.1775 0.8701 0.8701 0.8067 0.6434 0.6434 0.6472 0.6472 0.0514 0.5529 0.5059 0.4596 0.4020 0.3687 0.3687 0.3567 0.1885 0.1706 0.1676 0.1642 0.1652 0.3294 0.3151 0.3022 0.2898 0.2737 0.2609 0.2463 0.2392 0.2414 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32425385 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399326.82487179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73206908 PAW double counting = 61902.50199309 -60281.51767955 entropy T*S EENTRO = 0.00131905 eigenvalues EBANDS = -2554.51892082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85201259 eV energy without entropy = -417.85333164 energy(sigma->0) = -417.85245227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6971 total energy-change (2. order) :-0.6489477E-03 (-0.1674680E-05) number of electron 674.0000014 magnetization 0.0122720 augmentation part 200.1867416 magnetization 0.0130206 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.031621 electrons x Angstroem Tr[quadrupol] -14401.428379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.231757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15194E-02 rms(broyden)= 0.15191E-02 rms(prec ) = 0.20252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 12.9837 9.1372 3.0359 2.2512 2.2512 2.7365 2.0295 1.7298 1.7298 1.1842 0.8885 0.8885 0.8189 0.6803 0.6803 0.6358 0.6358 0.0456 0.5389 0.5389 0.5050 0.4015 0.4015 0.3745 0.3745 0.3565 0.1883 0.1705 0.1676 0.1642 0.1652 0.3163 0.3163 0.3008 0.2895 0.2730 0.2609 0.2393 0.2452 0.2415 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42039943 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399327.48595547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73365237 PAW double counting = 61902.64325446 -60281.65784207 entropy T*S EENTRO = 0.00131016 eigenvalues EBANDS = -2553.95730493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85266154 eV energy without entropy = -417.85397170 energy(sigma->0) = -417.85309826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6534 total energy-change (2. order) :-0.3125423E-03 (-0.6239999E-06) number of electron 674.0000014 magnetization 0.0074609 augmentation part 200.1865825 magnetization 0.0058420 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.032616 electrons x Angstroem Tr[quadrupol] -14401.430395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.367836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82503E-03 rms(broyden)= 0.82457E-03 rms(prec ) = 0.89908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2554 13.2727 9.1347 3.2203 2.2397 2.2397 2.7397 2.1552 1.7509 1.7509 1.1848 0.9017 0.9017 0.8170 0.6724 0.6724 0.6728 0.6728 0.6742 0.0618 0.5448 0.5448 0.4896 0.4011 0.3559 0.3559 0.3715 0.3581 0.1886 0.1711 0.1642 0.1676 0.1655 0.3166 0.3113 0.2980 0.2899 0.2687 0.2606 0.2392 0.2417 0.2451 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28431841 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399327.76810020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73442110 PAW double counting = 61902.75840014 -60281.77241860 entropy T*S EENTRO = 0.00130267 eigenvalues EBANDS = -2553.54072210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85297408 eV energy without entropy = -417.85427675 energy(sigma->0) = -417.85340830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4922 total energy-change (2. order) :-0.2882079E-03 (-0.2128211E-06) number of electron 674.0000014 magnetization -0.0012403 augmentation part 200.1865951 magnetization -0.0020850 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.033300 electrons x Angstroem Tr[quadrupol] -14401.420629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -1.694622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91704E-03 rms(broyden)= 0.91671E-03 rms(prec ) = 0.11937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 13.7536 9.2696 3.5421 2.1687 2.1687 2.6816 2.1969 1.7527 1.7527 1.1839 0.9576 0.9576 0.8816 0.8010 0.6679 0.6679 0.6538 0.6538 0.5535 0.5535 0.0627 0.5048 0.4051 0.4051 0.3976 0.3795 0.3576 0.1885 0.1720 0.1644 0.1656 0.1677 0.3275 0.3122 0.3004 0.2917 0.2778 0.2687 0.2605 0.2391 0.2441 0.2441 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.95753152 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399327.93358263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73463976 PAW double counting = 61902.80920556 -60281.82331582 entropy T*S EENTRO = 0.00129888 eigenvalues EBANDS = -2553.04886408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85326229 eV energy without entropy = -417.85456117 energy(sigma->0) = -417.85369525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5202 total energy-change (2. order) :-0.2808903E-03 (-0.1587160E-06) number of electron 674.0000014 magnetization -0.0064838 augmentation part 200.1866425 magnetization -0.0054922 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.033901 electrons x Angstroem Tr[quadrupol] -14401.417013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -1.927491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89501E-03 rms(broyden)= 0.89469E-03 rms(prec ) = 0.12506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 14.4206 9.4623 4.0603 2.1362 2.1362 2.5314 2.2070 1.7776 1.7776 1.4552 1.1210 1.0068 0.8733 0.8137 0.7078 0.7078 0.6228 0.6228 0.6550 0.5545 0.5545 0.0598 0.5074 0.4259 0.3861 0.3861 0.1884 0.1719 0.1677 0.1644 0.1655 0.3577 0.3430 0.3122 0.3163 0.3003 0.2903 0.2694 0.2606 0.2557 0.2390 0.2449 0.2430 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.72466108 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399328.11062430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73472156 PAW double counting = 61902.79972276 -60281.81406539 entropy T*S EENTRO = 0.00130738 eigenvalues EBANDS = -2552.63909078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85354318 eV energy without entropy = -417.85485056 energy(sigma->0) = -417.85397897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4389 total energy-change (2. order) :-0.1827727E-03 (-0.1165410E-06) number of electron 674.0000014 magnetization -0.0047321 augmentation part 200.1866976 magnetization -0.0026912 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.034624 electrons x Angstroem Tr[quadrupol] -14401.421441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -2.071866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71075E-03 rms(broyden)= 0.71035E-03 rms(prec ) = 0.91822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1296 10.8770 4.4977 4.0757 2.0946 2.0946 2.0808 2.0808 1.7458 1.7458 1.3747 1.1089 0.9167 0.9167 0.0460 0.7174 0.7174 0.6139 0.4887 0.4887 0.5715 0.5299 0.5299 0.1752 0.1671 0.1665 0.1644 0.3961 0.3686 0.3686 0.3448 0.3160 0.3073 0.3009 0.2924 0.2706 0.2616 0.2507 0.2384 0.2396 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58028488 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399328.36129053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73487424 PAW double counting = 61902.70513785 -60281.71967370 entropy T*S EENTRO = 0.00131093 eigenvalues EBANDS = -2552.24419412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85372595 eV energy without entropy = -417.85503688 energy(sigma->0) = -417.85416293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3164 total energy-change (2. order) :-0.4225684E-04 (-0.4602375E-07) number of electron 674.0000014 magnetization -0.0000440 augmentation part 200.1866832 magnetization 0.0014637 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.035177 electrons x Angstroem Tr[quadrupol] -14401.423609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -2.209925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51318E-03 rms(broyden)= 0.51264E-03 rms(prec ) = 0.66467E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1406 10.8864 4.7138 4.3359 2.1331 2.1331 2.1951 2.1951 1.7291 1.7291 1.4394 1.1099 0.9695 0.8551 0.8551 0.7469 0.7228 0.0505 0.6307 0.4962 0.4962 0.5481 0.5481 0.1767 0.1644 0.1669 0.1669 0.3992 0.3810 0.3671 0.3671 0.3402 0.3157 0.3068 0.3004 0.2925 0.2704 0.2617 0.2486 0.2384 0.2396 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44222460 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399328.56977037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73521883 PAW double counting = 61902.65255568 -60281.66706564 entropy T*S EENTRO = 0.00131001 eigenvalues EBANDS = -2551.89806582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85376821 eV energy without entropy = -417.85507822 energy(sigma->0) = -417.85420488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3465 total energy-change (2. order) :-0.3249592E-04 (-0.6977697E-07) number of electron 674.0000014 magnetization -0.0006905 augmentation part 200.1866281 magnetization -0.0003654 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.035520 electrons x Angstroem Tr[quadrupol] -14401.431694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.231467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23097E-03 rms(broyden)= 0.22977E-03 rms(prec ) = 0.28690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1407 10.9890 4.4615 4.4615 2.1646 2.1646 2.5503 2.1064 1.7589 1.7589 1.5924 1.0797 1.0331 0.9095 0.9095 0.7111 0.7111 0.7438 0.0586 0.5021 0.5021 0.5518 0.5518 0.4252 0.1766 0.1644 0.1669 0.1669 0.3985 0.3720 0.3720 0.3578 0.3281 0.3099 0.3036 0.3036 0.2922 0.2703 0.2612 0.2491 0.2420 0.2397 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.42068240 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399328.81896332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73578209 PAW double counting = 61902.65515290 -60281.66970905 entropy T*S EENTRO = 0.00131078 eigenvalues EBANDS = -2551.62788100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85380070 eV energy without entropy = -417.85511148 energy(sigma->0) = -417.85423763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3063 total energy-change (2. order) :-0.3750150E-04 (-0.4256150E-07) number of electron 674.0000014 magnetization 0.0004363 augmentation part 200.1866419 magnetization 0.0008446 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.035594 electrons x Angstroem Tr[quadrupol] -14401.435715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.236167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16889E-03 rms(broyden)= 0.16725E-03 rms(prec ) = 0.19503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 11.0105 4.5907 4.5907 3.0404 2.1118 2.1118 2.0041 1.8710 1.8710 1.6134 1.0898 1.0267 0.9184 0.9184 0.7806 0.7806 0.7481 0.0583 0.5866 0.5866 0.5115 0.5115 0.4741 0.1765 0.1644 0.1669 0.1669 0.3991 0.3693 0.3693 0.3745 0.3386 0.2156 0.3168 0.3072 0.3027 0.2924 0.2705 0.2636 0.2387 0.2419 0.2492 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.41598146 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399328.93933873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73590763 PAW double counting = 61902.64254063 -60281.65723219 entropy T*S EENTRO = 0.00130952 eigenvalues EBANDS = -2551.50283102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85383821 eV energy without entropy = -417.85514772 energy(sigma->0) = -417.85427471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2940 total energy-change (2. order) :-0.2740050E-04 (-0.3528383E-07) number of electron 674.0000014 magnetization 0.0001816 augmentation part 200.1866165 magnetization 0.0002638 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.035671 electrons x Angstroem Tr[quadrupol] -14401.438463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.240986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12613E-03 rms(broyden)= 0.12395E-03 rms(prec ) = 0.14881E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 11.0834 4.7139 4.7139 3.2664 2.0985 2.0985 1.9994 1.9039 1.9039 1.6409 1.1389 1.0224 1.0224 0.9049 0.9049 0.7343 0.7343 0.0627 0.6294 0.5136 0.5136 0.5626 0.5626 0.4177 0.1820 0.1744 0.1644 0.1665 0.1669 0.3953 0.3687 0.3687 0.3615 0.3318 0.3144 0.3060 0.3016 0.2924 0.2701 0.2625 0.2492 0.2386 0.2421 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.41116252 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399329.03818620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73613491 PAW double counting = 61902.64719347 -60281.66189610 entropy T*S EENTRO = 0.00131212 eigenvalues EBANDS = -2551.39941082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85386561 eV energy without entropy = -417.85517772 energy(sigma->0) = -417.85430298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2767 total energy-change (2. order) :-0.1881831E-04 (-0.2547452E-07) number of electron 674.0000014 magnetization 0.0004537 augmentation part 200.1866088 magnetization 0.0005342 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.035705 electrons x Angstroem Tr[quadrupol] -14401.440361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.243119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11100E-03 rms(broyden)= 0.10852E-03 rms(prec ) = 0.14291E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 10.6211 5.4538 3.8434 2.9593 2.1160 1.9379 1.8546 1.8546 1.4474 1.1549 1.1549 0.9914 0.8534 0.8198 0.7179 0.6791 0.6791 0.0748 0.5772 0.5054 0.5054 0.4131 0.1646 0.1709 0.1694 0.1672 0.3844 0.3844 0.3650 0.3431 0.3253 0.3075 0.2976 0.2938 0.2741 0.2713 0.2395 0.2414 0.2404 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40902936 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399329.10674464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73624718 PAW double counting = 61902.64252688 -60281.65730271 entropy T*S EENTRO = 0.00130940 eigenvalues EBANDS = -2551.32877439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85388442 eV energy without entropy = -417.85519382 energy(sigma->0) = -417.85432089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2570 total energy-change (2. order) :-0.1139643E-04 (-0.1576579E-07) number of electron 674.0000014 magnetization 0.0003709 augmentation part 200.1865866 magnetization 0.0003510 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.035703 electrons x Angstroem Tr[quadrupol] -14401.441420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.242955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80869E-04 rms(broyden)= 0.77432E-04 rms(prec ) = 0.10019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1493 10.6455 5.5504 3.9991 2.9804 2.2079 1.9848 1.8611 1.8611 1.3686 1.3686 1.0751 1.0466 0.8020 0.8020 0.8198 0.7215 0.6638 0.5793 0.0724 0.5045 0.5045 0.4507 0.4107 0.1715 0.1646 0.1692 0.1672 0.3884 0.3637 0.3673 0.3292 0.3086 0.3160 0.2933 0.2865 0.2742 0.2711 0.2495 0.2388 0.2416 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40919366 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399329.15872027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73637340 PAW double counting = 61902.64243901 -60281.65727480 entropy T*S EENTRO = 0.00131007 eigenvalues EBANDS = -2551.27704138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85389582 eV energy without entropy = -417.85520589 energy(sigma->0) = -417.85433251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2349 total energy-change (2. order) :-0.4421068E-05 (-0.8222170E-08) number of electron 674.0000014 magnetization 0.0003709 augmentation part 200.1865866 magnetization 0.0003510 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.035667 electrons x Angstroem Tr[quadrupol] -14401.441715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.240699 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.41144984 Ewald energy TEWEN = 349433.49919119 -Hartree energ DENC = -399329.17666237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73640324 PAW double counting = 61902.63647091 -60281.65133344 entropy T*S EENTRO = 0.00131054 eigenvalues EBANDS = -2551.26136347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85390024 eV energy without entropy = -417.85521078 energy(sigma->0) = -417.85433709 -------------------------------------------------------------------------------------------------------- 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 -73.8664 2 -73.8656 3 -73.8685 4 -73.8589 5 -73.8601 6 -73.8424 7 -73.8600 8 -73.8593 9 -73.8441 10 -73.8584 11 -73.8593 12 -73.8603 13 -73.8435 14 -73.8577 15 -73.8586 16 -73.8387 17 -74.3873 18 -74.3808 19 -74.3939 20 -74.3825 21 -74.3854 22 -74.3838 23 -74.3821 24 -74.3557 25 -74.3855 26 -74.3907 27 -74.3802 28 -74.3598 29 -74.3998 30 -74.3918 31 -74.3546 32 -74.3934 33 -74.3869 34 -74.3752 35 -74.3978 36 -74.3826 37 -74.3769 38 -74.3847 39 -74.3841 40 -74.3774 41 -74.3789 42 -74.3910 43 -74.3862 44 -74.3829 45 -74.3803 46 -74.3870 47 -74.3822 48 -74.3736 49 -73.9384 50 -73.8504 51 -74.1891 52 -73.8591 53 -73.8540 54 -73.8781 55 -73.8508 56 -73.8917 57 -73.8540 58 -73.8571 59 -73.8725 60 -73.8853 61 -73.8875 62 -73.8669 63 -73.8947 64 -73.8862 65 -41.1026 66 -40.8343 67 -39.7832 68 -40.6504 69 -77.6599 70 -77.1318 71 -76.2236 72 -76.3301 73 -94.5923 E-fermi : -0.2091 XC(G=0): -5.1749 alpha+bet : -5.3871 Fermi energy: -0.2091260843 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2590 1.00000 2 -22.2050 1.00000 3 -21.4502 1.00000 4 -20.7222 1.00000 5 -10.3165 1.00000 6 -9.8488 1.00000 7 -9.8191 1.00000 8 -9.5038 1.00000 9 -8.4543 1.00000 10 -7.9952 1.00000 11 -7.9873 1.00000 12 -7.9834 1.00000 13 -7.9818 1.00000 14 -7.9779 1.00000 15 -7.9764 1.00000 16 -7.3978 1.00000 17 -7.3038 1.00000 18 -7.2871 1.00000 19 -7.0719 1.00000 20 -7.0531 1.00000 21 -7.0487 1.00000 22 -6.9668 1.00000 23 -6.9125 1.00000 24 -6.9078 1.00000 25 -6.9066 1.00000 26 -6.8865 1.00000 27 -6.8828 1.00000 28 -6.8818 1.00000 29 -6.8795 1.00000 30 -6.8779 1.00000 31 -6.7390 1.00000 32 -6.4523 1.00000 33 -6.4450 1.00000 34 -6.4428 1.00000 35 -6.4105 1.00000 36 -6.3575 1.00000 37 -6.1599 1.00000 38 -6.1463 1.00000 39 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.63186 E6 (eV) : -19.8837 E8 (eV) : -17.7481 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65219 1353.65219 1353.65219 Ewald 385063.03696384324.56075************ -200.87722 273.10696 137.64946 Hartree395259.37915394675.46721************ -79.94994 195.33396 175.78482 E(xc) -2990.73588 -2991.42120 -3010.48364 -0.48613 0.26771 -0.23632 Local ************************798376.47410 255.16212 -462.00235 -321.75160 n-local 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-.956E+02 0.278E+03 -.410E+01 0.701E+01 0.943E+00 -.119E-04 -.225E-04 -.144E-03 -.490E+02 -.668E+02 -.256E+03 0.529E+02 0.724E+02 0.252E+03 -.386E+01 -.570E+01 0.377E+01 -.506E-05 0.605E-05 -.160E-03 -.347E+02 0.808E+00 -.315E+03 0.414E+02 -.503E+00 0.317E+03 -.681E+01 -.347E+00 -.172E+01 -.440E-04 -.148E-04 -.147E-03 0.534E+02 -.787E+02 -.326E+03 -.571E+02 0.860E+02 0.327E+03 0.358E+01 -.729E+01 -.162E+01 -.196E-04 -.236E-04 -.125E-03 0.345E+00 0.259E+02 -.171E+04 -.324E+02 -.199E+02 0.173E+04 0.320E+02 -.602E+01 -.209E+02 -.145E-03 -.536E-04 -.100E-02 0.142E+03 0.628E+02 -.187E+04 -.159E+03 -.100E+03 0.186E+04 0.172E+02 0.373E+02 0.470E+01 -.189E-03 -.972E-04 -.853E-03 -.318E+03 0.257E+02 -.142E+04 0.368E+03 -.260E+02 0.141E+04 -.487E+02 0.188E+00 0.112E+02 0.147E-03 -.589E-04 -.451E-03 0.141E+03 -.248E+03 -.141E+04 -.164E+03 0.292E+03 0.142E+04 0.227E+02 -.431E+02 -.126E+02 -.108E-03 0.123E-03 -.372E-03 0.973E+02 0.198E+03 -.146E+04 -.101E+03 -.204E+03 0.146E+04 0.359E+01 0.650E+01 -.173E+01 -.163E-04 -.799E-04 -.441E-03 ----------------------------------------------------------------------------------------------- -.156E+02 0.113E+02 0.191E+02 0.114E-12 -.227E-12 -.477E-11 0.156E+02 -.113E+02 -.192E+02 -.399E-03 -.213E-03 0.161E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08336 6.40060 29.03518 -0.003436 0.003949 -0.002904 9.69820 8.79972 29.03489 -0.000776 -0.001984 -0.006716 8.31301 6.40065 29.03501 0.003215 0.005670 -0.003551 6.92631 8.80079 29.03146 -0.002272 0.003290 -0.019940 12.46928 3.99917 29.03715 0.004792 0.001714 0.015292 11.08238 1.59884 29.03218 0.005255 0.007459 -0.010334 9.69817 3.99908 29.03197 0.001041 -0.002671 -0.015773 2.76821 1.59933 29.03684 0.000990 0.007226 0.008340 15.24133 8.80231 29.03239 -0.001068 -0.002598 -0.010305 13.85525 6.40109 29.03638 -0.001534 -0.004432 0.015778 12.47002 8.80068 29.03239 0.001683 0.002842 -0.011026 5.54073 6.40102 29.03582 -0.001420 -0.000616 0.010423 8.31394 1.59848 29.03209 -0.003112 0.004392 -0.012299 6.92732 3.99935 29.03591 -0.004288 0.002849 0.006848 5.54121 1.59852 29.03664 -0.005784 0.003574 0.011673 4.15435 3.99957 29.03499 -0.004532 0.001499 0.013301 12.46968 7.19746 2.27769 0.007325 -0.001176 -0.069912 11.08577 4.79997 2.27696 0.004577 -0.009436 -0.071664 9.69868 7.19904 2.28195 0.003475 -0.001716 -0.062503 2.77320 4.79567 2.28950 -0.009081 0.006896 -0.062123 11.08253 9.59957 2.27737 0.004379 -0.000819 -0.071220 4.15309 2.40306 2.28797 0.004917 -0.016865 -0.062243 8.31444 9.60049 2.27600 -0.000412 0.000737 -0.074795 1.39157 2.40310 2.28397 0.000116 -0.002433 -0.068221 8.31323 4.80047 2.27528 -0.002349 -0.011459 -0.073385 6.92786 7.19986 2.27600 -0.004411 -0.002322 -0.064928 5.53631 4.79670 2.28420 0.016608 0.003704 -0.071980 4.15471 7.19318 2.27896 0.001123 0.000845 -0.070813 9.70066 2.39695 2.27671 0.003531 0.011366 -0.069066 13.85717 9.60129 2.27647 -0.006663 -0.007317 -0.074785 6.92076 2.40107 2.27882 0.001240 0.000442 -0.074433 11.08472 0.00037 2.27487 0.013893 -0.004699 -0.079563 5.53074 3.19712 4.54100 0.012668 -0.000824 0.075585 4.15728 5.58863 4.54693 0.005292 0.012510 0.085471 2.78248 3.20126 4.55867 -0.014297 -0.010369 0.078265 12.47042 5.59546 4.53076 -0.007356 0.003936 0.065771 6.93246 0.79600 4.52339 0.003241 0.000088 0.045787 11.08911 7.99569 4.52687 0.002941 0.003356 0.048238 4.15606 0.79046 4.52868 -0.002438 -0.008657 0.061449 13.86121 7.99665 4.52179 0.001114 0.003985 0.042367 9.70003 5.59124 4.52972 -0.005027 -0.004286 0.055173 8.31867 3.18810 4.51622 -0.001592 -0.000935 0.031942 6.93114 5.59915 4.52251 0.008986 0.006480 0.048249 11.08913 3.19195 4.52377 -0.003474 -0.001210 0.050431 8.31232 7.99565 4.52782 -0.005499 -0.000792 0.049869 1.38321 0.79685 4.52269 -0.001149 -0.003585 0.047209 5.53897 7.99963 4.51885 0.001377 0.002486 0.038837 9.70112 0.79416 4.53255 0.002086 -0.000253 0.038844 6.95323 3.98583 6.77833 -0.014227 -0.009727 -0.021981 5.55236 1.56659 6.81635 -0.000133 -0.007085 0.015428 4.15555 3.98140 6.87961 -0.024175 0.009316 0.011049 8.31956 1.58494 6.83509 -0.000430 -0.009625 0.014090 5.55541 6.40698 6.81229 -0.012540 0.005669 0.014909 15.24557 8.79153 6.82679 -0.000592 0.000322 0.011288 13.84848 6.40400 6.82090 0.002344 0.000617 0.014453 12.47527 8.78747 6.82449 -0.001480 0.003435 0.010523 2.76386 1.56740 6.82020 -0.001575 0.000797 0.019038 12.45253 3.99003 6.82279 -0.004651 0.000064 0.015748 11.08545 1.58656 6.82778 -0.001257 0.001220 0.015240 9.70427 3.98781 6.82969 0.016100 0.002945 0.012436 9.70171 8.78209 6.82582 -0.004301 -0.001370 0.009559 8.31951 6.38941 6.83949 0.007141 0.011945 0.016740 6.93013 8.78761 6.82316 -0.000620 -0.001674 0.009022 11.08362 6.39020 6.82819 -0.004004 -0.001053 0.008750 7.26615 3.39062 9.56974 0.028084 0.137542 -0.173279 7.26306 4.92591 9.20952 -0.008152 -0.147983 -0.057408 5.18171 4.15560 9.37380 -0.149865 -0.041118 -0.164974 3.80709 4.94579 9.32001 -0.092026 0.038682 0.007549 6.75963 4.22287 9.69323 -0.030357 -0.027173 -0.238964 4.20589 4.07497 9.12643 -0.046825 -0.021342 0.044664 8.50044 4.48823 11.76576 0.514551 -0.069971 0.165659 6.46983 5.72131 12.43156 -0.301645 0.346114 -0.001323 7.09281 4.46624 12.08901 0.106742 -0.220385 0.511126 ----------------------------------------------------------------------------------- total drift: 0.000087 0.000250 0.003326 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4857565619 eV energy without entropy= -455.4870671017 energy(sigma->0) = -455.48619341 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.375 0.213 7.205 7.793 7 0.375 0.214 7.203 7.791 8 0.375 0.214 7.203 7.791 9 0.375 0.213 7.205 7.793 10 0.375 0.213 7.203 7.791 11 0.375 0.213 7.203 7.791 12 0.375 0.214 7.203 7.791 13 0.375 0.213 7.204 7.793 14 0.375 0.214 7.203 7.791 15 0.375 0.214 7.203 7.791 16 0.376 0.213 7.203 7.791 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.837 20 0.366 0.274 7.198 7.837 21 0.366 0.274 7.198 7.837 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.198 7.838 24 0.365 0.273 7.201 7.839 25 0.366 0.274 7.198 7.837 26 0.366 0.274 7.197 7.838 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.201 7.839 29 0.366 0.274 7.195 7.836 30 0.366 0.274 7.196 7.835 31 0.365 0.273 7.201 7.839 32 0.366 0.274 7.196 7.836 33 0.367 0.276 7.197 7.840 34 0.366 0.274 7.198 7.838 35 0.366 0.275 7.194 7.836 36 0.366 0.274 7.199 7.838 37 0.366 0.274 7.199 7.839 38 0.366 0.274 7.198 7.837 39 0.366 0.274 7.199 7.839 40 0.366 0.274 7.199 7.840 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.199 7.838 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.840 48 0.366 0.274 7.200 7.840 49 0.377 0.224 7.215 7.816 50 0.375 0.214 7.211 7.800 51 0.355 0.239 7.168 7.762 52 0.376 0.216 7.204 7.796 53 0.376 0.215 7.213 7.804 54 0.376 0.216 7.201 7.793 55 0.376 0.215 7.211 7.802 56 0.376 0.217 7.200 7.793 57 0.374 0.213 7.209 7.795 58 0.375 0.214 7.208 7.797 59 0.376 0.215 7.202 7.793 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.200 7.793 62 0.377 0.217 7.204 7.798 63 0.376 0.217 7.200 7.793 64 0.376 0.216 7.200 7.793 65 1.153 0.614 0.348 2.115 66 1.138 0.619 0.341 2.097 67 1.132 0.726 0.334 2.193 68 1.171 0.625 0.350 2.146 69 0.147 0.643 0.000 0.790 70 0.147 0.639 0.000 0.786 71 0.154 0.626 0.000 0.780 72 0.155 0.624 0.000 0.779 73 0.521 0.698 0.114 1.334 -------------------------------------------------- tot 29.42 21.48 462.32 513.22 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): 6481.401 User time (sec): 4967.274 System time (sec): 1514.127 Elapsed time (sec): 6486.857 Maximum memory used (kb): 215644. Average memory used (kb): N/A Minor page faults: 190439 Major page faults: 0 Voluntary context switches: 3588