vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.15 23:01:22 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.80 19 2.80 2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.80 3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79 19 2.80 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 3 2.77 2 2.77 32 2.80 23 2.80 26 2.80 5 0.917 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.80 20 2.80 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 2.79 32 2.80 24 2.81 7 0.667 0.417 0.999- 14 2.77 6 2.77 13 2.77 5 2.77 3 2.77 1 2.77 25 2.80 29 2.80 18 2.80 8 0.167 0.167 0.999- 4 2.77 5 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.79 24 2.80 22 2.80 9 0.917 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 2.80 10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.81 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.80 21 2.80 17 2.80 12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79 27 2.80 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 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 2.79 31 2.79 27 2.80 15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.167 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 22 2.80 20 2.80 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78 10 2.79 1 2.79 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 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.001 0.500 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 34 2.77 28 2.77 18 2.77 35 2.77 17 2.77 16 2.80 5 2.80 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 2.79 2 2.79 11 2.80 22 0.250 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 35 2.77 23 2.77 21 2.78 16 2.80 8 2.80 15 2.80 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.79 2 2.79 4 2.80 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 29 2.78 32 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 2.77 27 2.78 14 2.79 3 2.79 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 12 2.79 3 2.79 4 2.80 27 0.250 0.500 0.079- 43 2.76 20 2.76 22 2.77 28 2.77 31 2.77 34 2.77 33 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 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.80 7 2.80 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.78 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 21 2.77 33 2.77 25 2.77 30 2.78 29 2.78 15 2.79 14 2.79 13 2.80 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.80 9 2.80 4 2.80 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.157- 35 2.76 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 53 2.79 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.76 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 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 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 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.75 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 2.77 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 25 2.76 49 2.76 37 2.76 48 2.76 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.77 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78 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 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 29 2.77 40 2.77 44 2.77 59 2.79 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 39 2.79 51 2.79 49 2.80 33 2.80 51 0.168 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 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.77 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- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 46 2.79 50 2.79 35 2.79 39 2.79 58 2.80 58 0.916 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 2.79 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 2.80 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81 45 2.81 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.79 47 2.80 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.477 0.353 0.330- 69 0.98 66 1.57 67 2.21 66 0.397 0.512 0.317- 69 0.99 65 1.57 67 2.21 49 2.62 67 0.251 0.432 0.323- 70 1.01 68 1.59 69 1.60 65 2.21 66 2.21 51 2.70 68 0.086 0.512 0.321- 70 0.98 67 1.59 51 2.65 69 0.388 0.440 0.334- 65 0.98 66 0.99 67 1.60 70 0.168 0.422 0.314- 68 0.98 67 1.01 71 0.531 0.469 0.405- 72 0.284 0.597 0.429- 73 0.405 0.467 0.417- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666525850 0.666727430 0.999413380 0.416647230 0.916602180 0.999403090 0.416644540 0.666732610 0.999416290 0.166585850 0.916698710 0.999298720 0.916583920 0.416621660 0.999462870 0.916496640 0.166621670 0.999311240 0.666637190 0.416617390 0.999310990 0.166550270 0.166673450 0.999446840 0.916508850 0.916846320 0.999330240 0.916528280 0.666770480 0.999455770 0.666615800 0.916701350 0.999323890 0.166581300 0.666766620 0.999449750 0.666785680 0.166599870 0.999311400 0.416700950 0.416649280 0.999445480 0.416702730 0.166605710 0.999453350 0.166585720 0.416670430 0.999395190 0.750068060 0.749734600 0.078311590 0.750087470 0.500008650 0.078287920 0.500044790 0.749887530 0.078460480 0.000502560 0.499599420 0.078680120 0.499870210 0.999910140 0.078296370 0.249638350 0.250336370 0.078621950 0.250119320 0.999988350 0.078254910 0.000476310 0.250347000 0.078489940 0.499982670 0.500058530 0.078252140 0.250085200 0.749945360 0.078279230 0.249740830 0.499688400 0.078535040 0.000305220 0.749280900 0.078373500 0.750266720 0.249759300 0.078281320 0.750038230 0.000050500 0.078277800 0.499372640 0.250175050 0.078352810 0.999952050 0.000097120 0.078231580 0.332587670 0.333073870 0.156284960 0.084141350 0.582084670 0.156508260 0.084392480 0.333437120 0.156808590 0.833566830 0.582865850 0.155906720 0.584022990 0.082971120 0.155652950 0.583987490 0.832834680 0.155779690 0.333879480 0.082399140 0.155822550 0.833992480 0.832903640 0.155614670 0.583887520 0.582420230 0.155895180 0.584445770 0.332128860 0.155430410 0.333769910 0.583198990 0.155669420 0.834125450 0.332520890 0.155659910 0.333536800 0.832803790 0.155826350 0.083423690 0.083040490 0.155624200 0.083209350 0.833188510 0.155531860 0.833822510 0.082768770 0.155980810 0.419806580 0.415173300 0.233379670 0.419504940 0.163134890 0.234549010 0.167780230 0.414660850 0.236695360 0.668101430 0.165079480 0.235214630 0.167646200 0.667297430 0.234485250 0.917497280 0.915645530 0.234947570 0.915843590 0.666972060 0.234739620 0.667838530 0.915240750 0.234851500 0.167879020 0.163258220 0.234647790 0.915608260 0.415608960 0.234756310 0.917461680 0.165285200 0.234959170 0.667893820 0.415367630 0.235028920 0.417942710 0.914684120 0.234894290 0.417865790 0.665552440 0.235376820 0.167655220 0.915258050 0.234819670 0.667144810 0.665577630 0.234979040 0.476548940 0.352650690 0.330198040 0.397347330 0.511732190 0.317103890 0.250790480 0.431599800 0.322791680 0.085504710 0.512069470 0.320931040 0.387665910 0.439504250 0.334194650 0.167567030 0.422207490 0.313978290 0.530792250 0.468563390 0.404788260 0.284455320 0.596689360 0.428633740 0.404998940 0.467093230 0.416625430 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66652585 0.66672743 0.99941338 0.41664723 0.91660218 0.99940309 0.41664454 0.66673261 0.99941629 0.16658585 0.91669871 0.99929872 0.91658392 0.41662166 0.99946287 0.91649664 0.16662167 0.99931124 0.66663719 0.41661739 0.99931099 0.16655027 0.16667345 0.99944684 0.91650885 0.91684632 0.99933024 0.91652828 0.66677048 0.99945577 0.66661580 0.91670135 0.99932389 0.16658130 0.66676662 0.99944975 0.66678568 0.16659987 0.99931140 0.41670095 0.41664928 0.99944548 0.41670273 0.16660571 0.99945335 0.16658572 0.41667043 0.99939519 0.75006806 0.74973460 0.07831159 0.75008747 0.50000865 0.07828792 0.50004479 0.74988753 0.07846048 0.00050256 0.49959942 0.07868012 0.49987021 0.99991014 0.07829637 0.24963835 0.25033637 0.07862195 0.25011932 0.99998835 0.07825491 0.00047631 0.25034700 0.07848994 0.49998267 0.50005853 0.07825214 0.25008520 0.74994536 0.07827923 0.24974083 0.49968840 0.07853504 0.00030522 0.74928090 0.07837350 0.75026672 0.24975930 0.07828132 0.75003823 0.00005050 0.07827780 0.49937264 0.25017505 0.07835281 0.99995205 0.00009712 0.07823158 0.33258767 0.33307387 0.15628496 0.08414135 0.58208467 0.15650826 0.08439248 0.33343712 0.15680859 0.83356683 0.58286585 0.15590672 0.58402299 0.08297112 0.15565295 0.58398749 0.83283468 0.15577969 0.33387948 0.08239914 0.15582255 0.83399248 0.83290364 0.15561467 0.58388752 0.58242023 0.15589518 0.58444577 0.33212886 0.15543041 0.33376991 0.58319899 0.15566942 0.83412545 0.33252089 0.15565991 0.33353680 0.83280379 0.15582635 0.08342369 0.08304049 0.15562420 0.08320935 0.83318851 0.15553186 0.83382251 0.08276877 0.15598081 0.41980658 0.41517330 0.23337967 0.41950494 0.16313489 0.23454901 0.16778023 0.41466085 0.23669536 0.66810143 0.16507948 0.23521463 0.16764620 0.66729743 0.23448525 0.91749728 0.91564553 0.23494757 0.91584359 0.66697206 0.23473962 0.66783853 0.91524075 0.23485150 0.16787902 0.16325822 0.23464779 0.91560826 0.41560896 0.23475631 0.91746168 0.16528520 0.23495917 0.66789382 0.41536763 0.23502892 0.41794271 0.91468412 0.23489429 0.41786579 0.66555244 0.23537682 0.16765522 0.91525805 0.23481967 0.66714481 0.66557763 0.23497904 0.47654894 0.35265069 0.33019804 0.39734733 0.51173219 0.31710389 0.25079048 0.43159980 0.32279168 0.08550471 0.51206947 0.32093104 0.38766591 0.43950425 0.33419465 0.16756703 0.42220749 0.31397829 0.53079225 0.46856339 0.40478826 0.28445532 0.59668936 0.42863374 0.40499894 0.46709323 0.41662543 position of ions in cartesian coordinates (Angst): 11.08567562 6.40160812 29.03536729 9.70046453 8.80078979 29.03506834 8.31529524 6.40165786 29.03545183 6.92859412 8.80171663 29.03203614 12.47159560 4.00020830 29.03680509 11.08476549 1.59982414 29.03239987 9.70043753 4.00016731 29.03239261 2.77047212 1.60032131 29.03633938 15.24373370 8.80313391 29.03295187 13.85766620 6.40202147 29.03659882 12.47239081 8.80174198 29.03276739 5.54305763 6.40198441 29.03642392 8.31612420 1.59961482 29.03240452 6.92959621 4.00047350 29.03629987 5.54351192 1.59967090 29.03652851 4.15671091 4.00067657 29.03483882 12.47204584 7.19860454 2.27514042 11.08791772 4.80085158 2.27445275 9.70091061 7.20007290 2.27946603 2.77507624 4.79692234 2.28584711 11.08496290 9.60067426 2.27469824 4.15544257 2.40361393 2.28415713 8.31643331 9.60142519 2.27349373 1.39306688 2.40371600 2.28032192 8.31530732 4.80133050 2.27341326 6.92995421 7.20062816 2.27420029 5.53884927 4.79777669 2.28163218 4.15698515 7.19424832 2.27693906 9.70266029 2.39807317 2.27426100 8.31587880 0.00048488 2.27415874 6.92332740 2.40206501 2.27633796 11.08690676 0.00093250 2.27281594 5.53374458 3.19802110 4.54045474 4.15962400 5.58890753 4.54694214 2.78404299 3.20150886 4.55566745 12.47275978 5.59640805 4.52946595 6.93495074 0.79665028 4.52209332 11.09138831 7.99649304 4.52577543 4.15846392 0.79115840 4.52702061 13.86355091 7.99715516 4.52098120 9.70211997 5.59212942 4.52913069 8.32083154 3.18894755 4.51562800 6.93340806 5.59960671 4.52257182 11.09117838 3.19271165 4.52229553 8.31449532 7.99619645 4.52713101 1.38524091 0.79731634 4.52125807 5.54127259 7.99989035 4.51857537 9.70333132 0.79470741 4.53161845 6.95584600 3.98630182 6.78024186 5.55533943 1.56634569 6.81421401 4.15881432 3.98138151 6.87657065 8.32228359 1.58501674 6.83355187 5.55780659 6.40708100 6.81236162 15.24803581 8.79160448 6.82579313 13.85119256 6.40395695 6.81975169 12.47785033 8.78771797 6.82300207 2.76627169 1.56752985 6.81708380 12.45516471 3.99048483 6.82023657 11.08805614 1.58699197 6.82613014 9.70744168 3.98816769 6.82815655 9.70419472 8.78237347 6.82424522 8.32229290 6.39032641 6.83826388 6.93246390 8.78788408 6.82207733 11.08616411 6.39056827 6.82670741 7.23835191 3.38598867 9.59304884 7.24211192 4.91341558 9.21263223 5.17304088 4.14402147 9.37787624 3.78661367 4.91665399 9.32382016 6.73438301 4.21991634 9.70915999 4.19828502 4.05384086 9.12182602 8.48229832 4.49892875 11.76007450 6.46144532 5.72913500 12.45284316 7.07949071 4.48481295 12.10397281 -------------------------------------------------------------------------------------------------------- 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 4762 (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) : 0.4217358E+04 (-0.2538253E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.689555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004246 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793369 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399885.20801447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79970721 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00139527 eigenvalues EBANDS = 2457.75623154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.35809920 eV energy without entropy = 4217.35670392 energy(sigma->0) = 4217.35763410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4323199E+04 (-0.3928383E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.689555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004246 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793369 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399885.20801447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79970721 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00241308 eigenvalues EBANDS = -1865.43852194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.84046263 eV energy without entropy = -105.83804955 energy(sigma->0) = -105.83965827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3213091E+03 (-0.3006412E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.689555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004246 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793369 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399885.20801447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79970721 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01355429 eigenvalues EBANDS = -2186.76359215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.14956547 eV energy without entropy = -427.16311976 energy(sigma->0) = -427.15408357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8475428E+01 (-0.8377666E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.689555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004246 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793369 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399885.20801447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79970721 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01496697 eigenvalues EBANDS = -2195.24043296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.62499360 eV energy without entropy = -435.63996058 energy(sigma->0) = -435.62998260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2868745E+00 (-0.2862228E+00) number of electron 674.0000013 magnetization 69.8804517 augmentation part 188.3710902 magnetization 53.6089754 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.689555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10047E+02 rms(broyden)= 0.10046E+02 rms(prec ) = 0.10121E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793369 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399885.20801447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79970721 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01490115 eigenvalues EBANDS = -2195.52724159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.91186806 eV energy without entropy = -435.92676921 energy(sigma->0) = -435.91683511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4862765E+02 (-0.1098499E+02) number of electron 674.0000015 magnetization 66.9549531 augmentation part 199.4671421 magnetization 50.6938334 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.766436 electrons x Angstroem Tr[quadrupol] -14388.365865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017185 eV added-field ion interaction 16.156800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71712E+01 rms(broyden)= 0.71705E+01 rms(prec ) = 0.76151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 0.9335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.79179448 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399029.08498224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.92631297 PAW double counting = 52149.38011290 -50441.44049439 entropy T*S EENTRO = 0.02162544 eigenvalues EBANDS = -2934.38750819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.28421677 eV energy without entropy = -387.30584220 energy(sigma->0) = -387.29142525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11166 total energy-change (2. order) :-0.3607126E+03 (-0.3900300E+02) number of electron 674.0000013 magnetization 65.3208022 augmentation part 182.8093063 magnetization 46.2606582 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.104447 electrons x Angstroem Tr[quadrupol] -14409.137043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.090187 eV added-field ion interaction -146.897851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14055E+02 rms(broyden)= 0.14055E+02 rms(prec ) = 0.18709E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6429 1.1131 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1205.66414184 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399950.22126627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.50589131 PAW double counting = 56335.12629498 -54662.16959168 entropy T*S EENTRO = -0.00458835 eigenvalues EBANDS = -2167.40657977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -747.99677568 eV energy without entropy = -747.99218734 energy(sigma->0) = -747.99524624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10131 total energy-change (2. order) : 0.2458142E+03 (-0.1172798E+02) number of electron 674.0000014 magnetization 62.5809347 augmentation part 196.4256868 magnetization 50.3212592 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.764766 electrons x Angstroem Tr[quadrupol] -14407.285118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.223628 eV added-field ion interaction 83.029641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91470E+01 rms(broyden)= 0.91467E+01 rms(prec ) = 0.10539E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6511 1.4444 0.3515 0.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.45819330 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399625.23250909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.90180015 PAW double counting = 58378.37904464 -56730.60772106 entropy T*S EENTRO = -0.01098106 eigenvalues EBANDS = -2452.57931837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -502.18256923 eV energy without entropy = -502.17158817 energy(sigma->0) = -502.17890888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) : 0.1035807E+03 (-0.6944465E+01) number of electron 674.0000014 magnetization 60.3822699 augmentation part 201.5814333 magnetization 47.5732376 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.308235 electrons x Angstroem Tr[quadrupol] -14384.956210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002780 eV added-field ion interaction 6.497734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50427E+01 rms(broyden)= 0.50426E+01 rms(prec ) = 0.63136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 1.7428 0.5654 0.4136 0.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.14713398 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -398989.49969167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.15447226 PAW double counting = 61064.31417312 -59445.36958945 entropy T*S EENTRO = 0.01554500 eigenvalues EBANDS = -2883.87284858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.60188308 eV energy without entropy = -398.61742807 energy(sigma->0) = -398.60706474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) :-0.2784948E+01 (-0.4516131E+01) number of electron 674.0000014 magnetization 58.7602135 augmentation part 200.2793788 magnetization 44.4642340 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.918918 electrons x Angstroem Tr[quadrupol] -14402.589863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.107726 eV added-field ion interaction -46.176985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50215E+01 rms(broyden)= 0.50210E+01 rms(prec ) = 0.70379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6842 1.9012 0.6923 0.1301 0.3487 0.3487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.36746861 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399440.69201323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.98344261 PAW double counting = 61532.30063728 -59906.53959545 entropy T*S EENTRO = -0.01305991 eigenvalues EBANDS = -2389.30263374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.38683156 eV energy without entropy = -401.37377166 energy(sigma->0) = -401.38247826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10231 total energy-change (2. order) : 0.1312244E+02 (-0.2426744E+01) number of electron 674.0000015 magnetization 56.8999714 augmentation part 199.6552758 magnetization 41.3794787 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.269405 electrons x Angstroem Tr[quadrupol] -14414.871910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002123 eV added-field ion interaction -8.894390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46121E+01 rms(broyden)= 0.46119E+01 rms(prec ) = 0.59874E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6803 2.2067 0.7621 0.3945 0.3945 0.1345 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.75566607 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399714.17042714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.85117330 PAW double counting = 61997.88509895 -60372.96026307 entropy T*S EENTRO = 0.00755002 eigenvalues EBANDS = -2142.14211538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.26439499 eV energy without entropy = -388.27194501 energy(sigma->0) = -388.26691167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9959 total energy-change (2. order) : 0.1329047E+02 (-0.8150151E+00) number of electron 674.0000015 magnetization 55.9855164 augmentation part 200.6066063 magnetization 40.5692339 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.510829 electrons x Angstroem Tr[quadrupol] -14405.561872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007634 eV added-field ion interaction 19.913247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27432E+01 rms(broyden)= 0.27424E+01 rms(prec ) = 0.34047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6372 2.0635 0.6755 0.6755 0.3445 0.3445 0.1326 0.2239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.55779302 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399507.07668408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.64746825 PAW double counting = 62811.94661101 -61196.75471780 entropy T*S EENTRO = -0.00626757 eigenvalues EBANDS = -2352.79705496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.97392986 eV energy without entropy = -374.96766230 energy(sigma->0) = -374.97184068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10115 total energy-change (2. order) :-0.2310006E-01 (-0.2797342E+00) number of electron 674.0000015 magnetization 55.3708136 augmentation part 200.9002307 magnetization 39.4565439 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.629233 electrons x Angstroem Tr[quadrupol] -14401.944302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011583 eV added-field ion interaction 17.019300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23087E+01 rms(broyden)= 0.23086E+01 rms(prec ) = 0.29444E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5886 2.0635 0.6004 0.6004 0.3795 0.3795 0.3569 0.1333 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.65989669 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399428.48079614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.00541561 PAW double counting = 62461.58121448 -60843.32784220 entropy T*S EENTRO = -0.00654137 eigenvalues EBANDS = -2430.93729926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.99702992 eV energy without entropy = -374.99048855 energy(sigma->0) = -374.99484947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10098 total energy-change (2. order) : 0.6362014E+00 (-0.1150929E+00) number of electron 674.0000015 magnetization 54.1070540 augmentation part 200.9254999 magnetization 38.1799344 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.604350 electrons x Angstroem Tr[quadrupol] -14400.027127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010685 eV added-field ion interaction 21.755776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15195E+01 rms(broyden)= 0.15195E+01 rms(prec ) = 0.18028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6016 2.1081 0.7150 0.7150 0.5925 0.3662 0.3662 0.1330 0.2090 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.39727065 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399382.81351842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.25321146 PAW double counting = 62427.58466127 -60808.93375741 entropy T*S EENTRO = -0.01264012 eigenvalues EBANDS = -2479.34497824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.36082855 eV energy without entropy = -374.34818844 energy(sigma->0) = -374.35661518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) :-0.3299333E+01 (-0.1171080E+00) number of electron 674.0000014 magnetization 52.0733402 augmentation part 201.0230140 magnetization 36.0736266 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.604295 electrons x Angstroem Tr[quadrupol] -14395.733270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010683 eV added-field ion interaction 16.344804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11966E+01 rms(broyden)= 0.11965E+01 rms(prec ) = 0.13081E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6207 2.0789 0.8867 0.8867 0.5482 0.5482 0.3538 0.3538 0.1330 0.2177 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.98630051 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399307.67128343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.07621712 PAW double counting = 62515.88777323 -60898.26207684 entropy T*S EENTRO = -0.00435889 eigenvalues EBANDS = -2548.18165536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.66016139 eV energy without entropy = -377.65580250 energy(sigma->0) = -377.65870843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10796 total energy-change (2. order) :-0.6194089E+01 (-0.1375414E+00) number of electron 674.0000014 magnetization 49.8751804 augmentation part 200.9300295 magnetization 34.8761246 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.659829 electrons x Angstroem Tr[quadrupol] -14394.918361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012737 eV added-field ion interaction 37.533732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15807E+01 rms(broyden)= 0.15806E+01 rms(prec ) = 0.19551E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6267 1.7826 1.0552 1.0552 0.7203 0.7203 0.3464 0.3464 0.3227 0.1331 0.2212 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.17317449 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399288.96064548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.93360389 PAW double counting = 62482.37054378 -60863.81621059 entropy T*S EENTRO = -0.02383119 eigenvalues EBANDS = -2592.03980727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.85425011 eV energy without entropy = -383.83041892 energy(sigma->0) = -383.84630638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10829 total energy-change (2. order) :-0.2933341E+01 (-0.1313164E+00) number of electron 674.0000014 magnetization 47.8029628 augmentation part 200.5907794 magnetization 32.2510026 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.626640 electrons x Angstroem Tr[quadrupol] -14395.640134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011488 eV added-field ion interaction 26.297493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11669E+01 rms(broyden)= 0.11669E+01 rms(prec ) = 0.14617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6526 1.7203 1.7203 0.9360 0.7050 0.7050 0.5783 0.3463 0.3463 0.1331 0.2421 0.2091 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.93818522 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399335.67980048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21742970 PAW double counting = 62322.64178945 -60701.16376268 entropy T*S EENTRO = -0.00685415 eigenvalues EBANDS = -2538.24350003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.78759069 eV energy without entropy = -386.78073655 energy(sigma->0) = -386.78530598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10725 total energy-change (2. order) :-0.3511524E+01 (-0.9402856E-01) number of electron 674.0000014 magnetization 44.6668596 augmentation part 200.3762802 magnetization 29.9017472 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.634426 electrons x Angstroem Tr[quadrupol] -14396.513704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011775 eV added-field ion interaction 20.945558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84958E+00 rms(broyden)= 0.84956E+00 rms(prec ) = 0.10138E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6762 1.9608 1.9608 1.0166 0.6868 0.6868 0.6849 0.3533 0.3533 0.3263 0.1331 0.2331 0.2104 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.58596232 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399366.66690957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.54430488 PAW double counting = 62311.43533206 -60689.17060661 entropy T*S EENTRO = -0.00994745 eigenvalues EBANDS = -2503.52617225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.29911435 eV energy without entropy = -390.28916691 energy(sigma->0) = -390.29579854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.4390515E+01 (-0.1015457E+00) number of electron 674.0000014 magnetization 41.8771228 augmentation part 200.3817600 magnetization 28.0080560 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.696155 electrons x Angstroem Tr[quadrupol] -14396.439736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014178 eV added-field ion interaction 20.906477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69403E+00 rms(broyden)= 0.69402E+00 rms(prec ) = 0.80049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6957 2.0946 2.0946 0.7271 0.7271 0.8868 0.8868 0.5191 0.3534 0.3534 0.3306 0.1331 0.2354 0.2108 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.54447830 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399364.08634083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.38158600 PAW double counting = 62366.49581599 -60744.92571682 entropy T*S EENTRO = -0.01181111 eigenvalues EBANDS = -2506.59656337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.68962957 eV energy without entropy = -394.67781846 energy(sigma->0) = -394.68569253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.2860204E+01 (-0.7638340E-01) number of electron 674.0000014 magnetization 38.1269161 augmentation part 200.4455905 magnetization 25.2635558 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.728776 electrons x Angstroem Tr[quadrupol] -14396.800676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015538 eV added-field ion interaction 34.932546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68288E+00 rms(broyden)= 0.68287E+00 rms(prec ) = 0.78086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7181 2.2731 2.1905 1.0451 1.0451 0.7515 0.7515 0.4764 0.4764 0.3503 0.3503 0.1331 0.3018 0.2296 0.2103 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.56918765 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399353.41912428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.43517252 PAW double counting = 62367.94191058 -60746.81088088 entropy T*S EENTRO = -0.01638048 eigenvalues EBANDS = -2531.75864085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.54983347 eV energy without entropy = -397.53345299 energy(sigma->0) = -397.54437331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11871 total energy-change (2. order) :-0.3222997E+01 (-0.1254841E+00) number of electron 674.0000014 magnetization 35.3280585 augmentation part 200.4550142 magnetization 23.9205541 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.708537 electrons x Angstroem Tr[quadrupol] -14397.161408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014687 eV added-field ion interaction 36.076425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67639E+00 rms(broyden)= 0.67639E+00 rms(prec ) = 0.76950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7421 2.7725 2.0859 1.1898 1.1898 0.7257 0.7257 0.5714 0.5714 0.3505 0.3505 0.1331 0.3351 0.1866 0.2103 0.2380 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.71391789 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399352.53624603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.31000775 PAW double counting = 62327.43887070 -60706.35500970 entropy T*S EENTRO = -0.01539405 eigenvalues EBANDS = -2534.83789978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.77283096 eV energy without entropy = -400.75743691 energy(sigma->0) = -400.76769961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11448 total energy-change (2. order) :-0.2318950E+01 (-0.7066435E-01) number of electron 674.0000014 magnetization 30.0300175 augmentation part 200.3671807 magnetization 19.6252395 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.659112 electrons x Angstroem Tr[quadrupol] -14397.603472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012709 eV added-field ion interaction 31.593297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63487E+00 rms(broyden)= 0.63487E+00 rms(prec ) = 0.73210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 4.0640 2.1699 1.3882 1.3882 0.7096 0.7096 0.6857 0.6857 0.3516 0.3516 0.3915 0.1331 0.2935 0.2356 0.2097 0.1862 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.23276690 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399362.11026635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.68422689 PAW double counting = 62281.38348438 -60660.06433515 entropy T*S EENTRO = -0.01400802 eigenvalues EBANDS = -2521.71257143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.09178052 eV energy without entropy = -403.07777250 energy(sigma->0) = -403.08711118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12655 total energy-change (2. order) :-0.4228554E+01 (-0.1842764E+00) number of electron 674.0000014 magnetization 26.3601512 augmentation part 200.1531167 magnetization 18.0825613 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.478509 electrons x Angstroem Tr[quadrupol] -14399.012236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006699 eV added-field ion interaction 20.081035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72384E+00 rms(broyden)= 0.72383E+00 rms(prec ) = 0.88378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8715 4.9425 2.2870 1.4420 1.4420 0.7132 0.7132 0.7068 0.7068 0.4528 0.3514 0.3514 0.1331 0.3139 0.3139 0.2290 0.2108 0.1869 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.72651585 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399393.91269097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.60753733 PAW double counting = 62165.56306252 -60543.53729636 entropy T*S EENTRO = -0.02607398 eigenvalues EBANDS = -2480.25031137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.32033471 eV energy without entropy = -407.29426073 energy(sigma->0) = -407.31164339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11924 total energy-change (2. order) :-0.1967548E+01 (-0.7690244E-01) number of electron 674.0000014 magnetization 24.4768165 augmentation part 200.0345006 magnetization 17.9983929 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.305228 electrons x Angstroem Tr[quadrupol] -14400.646698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002726 eV added-field ion interaction 10.987795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75903E+00 rms(broyden)= 0.75902E+00 rms(prec ) = 0.93225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8351 5.0186 2.3081 1.4497 1.4497 0.7138 0.7138 0.7086 0.7086 0.4507 0.3514 0.3514 0.3135 0.3135 0.1331 0.2279 0.2110 0.1872 0.1905 0.0670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.63724874 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399423.45679127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.13672014 PAW double counting = 62076.43644465 -60454.01322824 entropy T*S EENTRO = -0.02256857 eigenvalues EBANDS = -2442.51463054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28788283 eV energy without entropy = -409.26531426 energy(sigma->0) = -409.28035997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11010 total energy-change (2. order) :-0.5994548E+00 (-0.1882188E-01) number of electron 674.0000014 magnetization 23.6285482 augmentation part 199.9933031 magnetization 17.9885770 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.237784 electrons x Angstroem Tr[quadrupol] -14402.287789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001654 eV added-field ion interaction 18.492345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69716E+00 rms(broyden)= 0.69716E+00 rms(prec ) = 0.84540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8093 5.0467 2.3122 1.4526 1.4526 0.7127 0.7127 0.7079 0.7079 0.4396 0.3514 0.3514 0.3077 0.3077 0.1331 0.2285 0.2108 0.1871 0.1896 0.1868 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.14287014 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399440.08015228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.63137832 PAW double counting = 62028.57939461 -60405.97482807 entropy T*S EENTRO = -0.02001519 eigenvalues EBANDS = -2433.67490748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88733768 eV energy without entropy = -409.86732249 energy(sigma->0) = -409.88066595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.4115877E+00 (-0.4249462E-02) number of electron 674.0000014 magnetization 22.9502187 augmentation part 199.9804609 magnetization 17.7137302 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.223390 electrons x Angstroem Tr[quadrupol] -14402.967871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001460 eV added-field ion interaction 22.038532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67790E+00 rms(broyden)= 0.67789E+00 rms(prec ) = 0.81266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7975 5.0721 2.3142 1.4545 1.4545 0.7109 0.7109 0.7081 0.7081 0.3650 0.3650 0.4412 0.3514 0.3514 0.3116 0.3116 0.1331 0.2282 0.2110 0.1871 0.1926 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.68925185 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399447.09248155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.24893362 PAW double counting = 62012.64125192 -60390.00290744 entropy T*S EENTRO = -0.01892664 eigenvalues EBANDS = -2430.27296938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29892536 eV energy without entropy = -410.27999872 energy(sigma->0) = -410.29261648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10653 total energy-change (2. order) :-0.3568257E+00 (-0.2149706E-02) number of electron 674.0000014 magnetization 21.5615292 augmentation part 199.9727298 magnetization 16.6300562 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.147432 electrons x Angstroem Tr[quadrupol] -14402.761947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000636 eV added-field ion interaction 9.706206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71711E+00 rms(broyden)= 0.71711E+00 rms(prec ) = 0.87659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8404 5.3061 2.3260 1.4642 1.4642 0.9392 0.9392 0.7137 0.7137 0.7053 0.7053 0.4950 0.3513 0.3513 0.3403 0.3144 0.1331 0.2267 0.2267 0.2083 0.1880 0.1882 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.35774939 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399451.52734939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.97214910 PAW double counting = 62001.46208224 -60378.81522783 entropy T*S EENTRO = -0.01578859 eigenvalues EBANDS = -2413.59828823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65575104 eV energy without entropy = -410.63996245 energy(sigma->0) = -410.65048818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11355 total energy-change (2. order) :-0.1860471E+00 (-0.4030210E-02) number of electron 674.0000014 magnetization 20.4871968 augmentation part 199.9600773 magnetization 16.1920835 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.084865 electrons x Angstroem Tr[quadrupol] -14403.344845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction 4.067867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70746E+00 rms(broyden)= 0.70746E+00 rms(prec ) = 0.85926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8562 5.4573 2.3234 1.4663 1.4663 1.3103 1.3103 0.7185 0.7185 0.7074 0.7074 0.5032 0.3513 0.3513 0.3271 0.3271 0.1331 0.2682 0.2682 0.2298 0.2104 0.1867 0.1886 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.71983582 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399460.39245962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.79248153 PAW double counting = 61982.47167892 -60359.83730490 entropy T*S EENTRO = -0.01347545 eigenvalues EBANDS = -2399.09147670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.84179813 eV energy without entropy = -410.82832268 energy(sigma->0) = -410.83730631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10900 total energy-change (2. order) :-0.2107365E+00 (-0.1853754E-02) number of electron 674.0000014 magnetization 21.4881053 augmentation part 199.9501462 magnetization 17.6996818 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.055021 electrons x Angstroem Tr[quadrupol] -14403.779119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 2.144845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67086E+00 rms(broyden)= 0.67086E+00 rms(prec ) = 0.79910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 5.4694 2.3300 1.4721 1.4721 0.8670 1.0387 1.0387 0.7169 0.7169 0.7048 0.7048 0.5259 0.3513 0.3513 0.3399 0.3399 0.1331 0.2708 0.2708 0.2312 0.2102 0.1864 0.1883 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.79693629 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399467.06914904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.53315739 PAW double counting = 61971.44371602 -60348.82543966 entropy T*S EENTRO = -0.01104659 eigenvalues EBANDS = -2390.42963134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05253466 eV energy without entropy = -411.04148807 energy(sigma->0) = -411.04885247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10406 total energy-change (2. order) : 0.3700908E-01 (-0.9346786E-03) number of electron 674.0000014 magnetization 21.3040350 augmentation part 199.9591367 magnetization 17.0525358 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.078468 electrons x Angstroem Tr[quadrupol] -14403.363581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction 2.824752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68527E+00 rms(broyden)= 0.68527E+00 rms(prec ) = 0.82056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7936 5.4737 2.3275 1.4707 1.4707 1.0159 1.0159 0.7163 0.7163 0.7047 0.7047 0.5254 0.3320 0.3320 0.3513 0.3513 0.3393 0.3393 0.1331 0.2727 0.2668 0.2313 0.2102 0.1863 0.1882 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.47675211 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399462.73764023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59949802 PAW double counting = 61980.00166895 -60357.38470741 entropy T*S EENTRO = -0.01404631 eigenvalues EBANDS = -2395.46597298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01552558 eV energy without entropy = -411.00147928 energy(sigma->0) = -411.01084348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) :-0.3599583E-01 (-0.7641966E-04) number of electron 674.0000014 magnetization 16.9177793 augmentation part 199.9575523 magnetization 12.7504935 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.072790 electrons x Angstroem Tr[quadrupol] -14403.430339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction 2.403174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68821E+00 rms(broyden)= 0.68821E+00 rms(prec ) = 0.82536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9600 5.9561 2.8184 2.8184 2.2619 1.4307 1.4307 0.8129 0.8129 0.7325 0.7325 0.6864 0.6864 0.5392 0.3513 0.3513 0.3465 0.3465 0.1331 0.2930 0.2486 0.2320 0.2102 0.1900 0.1871 0.1852 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.05519859 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399463.21804875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.56472520 PAW double counting = 61978.95251432 -60356.33784967 entropy T*S EENTRO = -0.01353152 eigenvalues EBANDS = -2394.56345184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05152141 eV energy without entropy = -411.03798989 energy(sigma->0) = -411.04701090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16504 total energy-change (2. order) :-0.5399527E+00 (-0.1187128E-01) number of electron 674.0000014 magnetization 6.3529843 augmentation part 199.9867165 magnetization 3.6620417 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.027162 electrons x Angstroem Tr[quadrupol] -14404.602275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -0.734667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69881E+00 rms(broyden)= 0.69881E+00 rms(prec ) = 0.87385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1567 9.6746 3.8677 3.8677 2.1204 1.4188 1.4188 0.9209 0.9209 0.7279 0.7279 0.6510 0.6282 0.6282 0.3513 0.3513 0.4401 0.3808 0.1331 0.3047 0.2943 0.2414 0.2333 0.2101 0.1862 0.1881 0.1664 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.91749134 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399471.51224288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04419130 PAW double counting = 61957.83109789 -60335.37322401 entropy T*S EENTRO = 0.00098854 eigenvalues EBANDS = -2383.00869857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59147412 eV energy without entropy = -411.59246266 energy(sigma->0) = -411.59180364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17822 total energy-change (2. order) :-0.3426355E+00 (-0.5412145E-01) number of electron 674.0000014 magnetization 6.2139900 augmentation part 200.0805565 magnetization 5.5571666 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.208292 electrons x Angstroem Tr[quadrupol] -14407.753014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001269 eV added-field ion interaction -6.255296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62777E+00 rms(broyden)= 0.62777E+00 rms(prec ) = 0.79243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1628 11.3694 3.3607 3.3607 2.0928 1.5408 1.5408 0.7276 0.7276 0.8663 0.8288 0.8288 0.6395 0.6395 0.5138 0.3513 0.3513 0.3799 0.1331 0.3299 0.2998 0.2777 0.2442 0.2328 0.2102 0.1862 0.1881 0.1662 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.39561467 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399499.72481256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.58449810 PAW double counting = 61920.51013372 -60298.51790528 entropy T*S EENTRO = 0.00451014 eigenvalues EBANDS = -2348.69507071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.93410966 eV energy without entropy = -411.93861980 energy(sigma->0) = -411.93561304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17180 total energy-change (2. order) :-0.1322211E+01 (-0.1944002E-01) number of electron 674.0000014 magnetization 5.1260020 augmentation part 199.9847756 magnetization 4.4125542 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.252137 electrons x Angstroem Tr[quadrupol] -14409.172353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001860 eV added-field ion interaction -8.324289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35119E+00 rms(broyden)= 0.35118E+00 rms(prec ) = 0.40677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 13.6625 3.2167 3.2167 2.1409 1.6863 1.6863 0.9308 0.9308 0.7258 0.7258 0.7498 0.7498 0.6181 0.6181 0.5562 0.3513 0.3513 0.3641 0.3420 0.1331 0.2982 0.2605 0.2428 0.2330 0.2102 0.1881 0.1862 0.1661 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.32603083 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399527.42993337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.24211625 PAW double counting = 61913.54983386 -60291.49742588 entropy T*S EENTRO = 0.00185916 eigenvalues EBANDS = -2318.95772330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.25632019 eV energy without entropy = -413.25817935 energy(sigma->0) = -413.25693991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17464 total energy-change (2. order) :-0.2133039E+01 (-0.2450278E-01) number of electron 674.0000014 magnetization 2.6653472 augmentation part 199.9419370 magnetization 2.0817105 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.365765 electrons x Angstroem Tr[quadrupol] -14410.893583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003914 eV added-field ion interaction -9.893100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32387E+00 rms(broyden)= 0.32386E+00 rms(prec ) = 0.35071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 15.6103 3.2784 3.2784 2.1384 1.7334 1.7334 0.9228 0.9228 0.8653 0.8653 0.7269 0.7269 0.5969 0.5969 0.5647 0.3513 0.3513 0.3688 0.3688 0.1331 0.2995 0.2874 0.2421 0.2332 0.2102 0.2208 0.1862 0.1881 0.1660 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.75516540 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399551.19568926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26630458 PAW double counting = 61875.81638323 -60253.62521776 entropy T*S EENTRO = 0.00473458 eigenvalues EBANDS = -2293.91996181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38935878 eV energy without entropy = -415.39409336 energy(sigma->0) = -415.39093697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16655 total energy-change (2. order) :-0.4050200E+00 (-0.9038786E-02) number of electron 674.0000014 magnetization 0.6180646 augmentation part 199.9695035 magnetization 0.5167206 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.465932 electrons x Angstroem Tr[quadrupol] -14412.264522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006351 eV added-field ion interaction -11.212219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32519E+00 rms(broyden)= 0.32518E+00 rms(prec ) = 0.37701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 17.3019 3.2821 3.2821 2.0857 1.7966 1.7966 0.9976 0.9976 0.8804 0.8804 0.7279 0.7279 0.6229 0.6229 0.6282 0.4666 0.3513 0.3513 0.3729 0.3205 0.2994 0.1331 0.2521 0.2434 0.2329 0.2102 0.1862 0.1880 0.1660 0.1695 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.43361001 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399563.70376986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83319044 PAW double counting = 61855.44236954 -60233.36692045 entropy T*S EENTRO = 0.00556208 eigenvalues EBANDS = -2279.94734285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79437883 eV energy without entropy = -415.79994091 energy(sigma->0) = -415.79623285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15895 total energy-change (2. order) : 0.1335562E+00 (-0.5254841E-02) number of electron 674.0000014 magnetization 0.3033061 augmentation part 200.0088965 magnetization 0.6243477 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.547055 electrons x Angstroem Tr[quadrupol] -14413.099425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008755 eV added-field ion interaction -13.164364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30887E+00 rms(broyden)= 0.30887E+00 rms(prec ) = 0.36316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 18.4544 3.2834 3.2834 1.9785 1.9785 1.8659 1.0841 1.0841 0.9508 0.9508 0.7267 0.7267 0.7224 0.6561 0.6561 0.4960 0.3513 0.3513 0.3755 0.3507 0.1331 0.3131 0.2947 0.2521 0.2434 0.2330 0.2102 0.1862 0.1881 0.1688 0.1668 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.47906075 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399567.35822129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86946305 PAW double counting = 61857.08857728 -60235.26658884 entropy T*S EENTRO = 0.00578783 eigenvalues EBANDS = -2273.98782369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66082265 eV energy without entropy = -415.66661048 energy(sigma->0) = -415.66275193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15542 total energy-change (2. order) :-0.4300759E+00 (-0.6235856E-02) number of electron 674.0000014 magnetization 1.4001244 augmentation part 200.0267243 magnetization 1.7431632 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.589518 electrons x Angstroem Tr[quadrupol] -14413.127556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010167 eV added-field ion interaction -14.186208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24176E+00 rms(broyden)= 0.24175E+00 rms(prec ) = 0.27510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 19.1077 3.4225 3.4225 2.2080 2.2080 1.4773 1.3711 1.3711 0.8900 0.8900 0.7265 0.7265 0.7322 0.6710 0.6710 0.5026 0.5026 0.3513 0.3513 0.3642 0.3470 0.1331 0.3022 0.2881 0.2330 0.2443 0.2443 0.2102 0.1862 0.1881 0.1693 0.1661 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.45580455 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399560.00292174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34262729 PAW double counting = 61891.66302718 -60270.21949038 entropy T*S EENTRO = 0.00572199 eigenvalues EBANDS = -2279.84458968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09089852 eV energy without entropy = -416.09662051 energy(sigma->0) = -416.09280585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15284 total energy-change (2. order) :-0.6521391E+00 (-0.3957097E-02) number of electron 674.0000014 magnetization 2.1164520 augmentation part 200.0330968 magnetization 2.1643338 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.565146 electrons x Angstroem Tr[quadrupol] -14411.623073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009344 eV added-field ion interaction -32.147777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18052E+00 rms(broyden)= 0.18052E+00 rms(prec ) = 0.20393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 19.9511 3.4087 3.4087 2.3091 2.3091 1.5161 1.5161 1.3497 0.8941 0.8941 0.7266 0.7266 0.6952 0.6952 0.5905 0.5905 0.5953 0.3513 0.3513 0.3753 0.3753 0.1331 0.3145 0.2970 0.2645 0.2329 0.2408 0.2408 0.2102 0.1862 0.1881 0.1694 0.1661 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.49505920 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399541.78555864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61612533 PAW double counting = 61925.93310338 -60304.72852111 entropy T*S EENTRO = 0.00484846 eigenvalues EBANDS = -2279.78701652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74303764 eV energy without entropy = -416.74788610 energy(sigma->0) = -416.74465379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13921 total energy-change (2. order) :-0.2691634E+00 (-0.1546107E-02) number of electron 674.0000014 magnetization 1.9446902 augmentation part 200.0493604 magnetization 1.7986986 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.518630 electrons x Angstroem Tr[quadrupol] -14411.316463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007869 eV added-field ion interaction -20.217381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16629E+00 rms(broyden)= 0.16629E+00 rms(prec ) = 0.19679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 20.6821 3.2841 3.2841 2.3707 2.3707 1.5415 1.5415 1.3305 0.9127 0.9127 0.7268 0.7268 0.6989 0.6989 0.6278 0.6278 0.5680 0.3513 0.3513 0.4538 0.3638 0.3638 0.1331 0.3106 0.2971 0.2508 0.2433 0.2102 0.2325 0.2275 0.1862 0.1881 0.1694 0.1661 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.42693014 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399521.87581888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27923920 PAW double counting = 61936.67187530 -60315.52211420 entropy T*S EENTRO = 0.00341575 eigenvalues EBANDS = -2311.50465062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01220105 eV energy without entropy = -417.01561680 energy(sigma->0) = -417.01333963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12150 total energy-change (2. order) :-0.6326786E-01 (-0.5711288E-03) number of electron 674.0000014 magnetization 1.6976495 augmentation part 200.0669326 magnetization 1.5761023 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.481755 electrons x Angstroem Tr[quadrupol] -14411.120070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006790 eV added-field ion interaction -14.467744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16617E+00 rms(broyden)= 0.16617E+00 rms(prec ) = 0.20714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 21.3332 3.1699 3.1699 2.4517 2.4517 1.5482 1.5482 1.3546 0.9811 0.9811 0.7271 0.7271 0.7360 0.7360 0.6928 0.6928 0.5403 0.5403 0.3513 0.3513 0.3794 0.3794 0.1331 0.3205 0.2989 0.2666 0.2331 0.2432 0.2409 0.2102 0.1862 0.1881 0.1972 0.1694 0.1661 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.17764596 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399510.22023069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15929100 PAW double counting = 61937.13888426 -60316.01594093 entropy T*S EENTRO = 0.00341319 eigenvalues EBANDS = -2328.82745395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07546890 eV energy without entropy = -417.07888210 energy(sigma->0) = -417.07660663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12079 total energy-change (2. order) :-0.4130827E-02 (-0.6042421E-03) number of electron 674.0000014 magnetization 1.6003725 augmentation part 200.0879975 magnetization 1.5141959 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.436681 electrons x Angstroem Tr[quadrupol] -14410.606678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005579 eV added-field ion interaction -11.811225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15330E+00 rms(broyden)= 0.15330E+00 rms(prec ) = 0.19886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 21.7814 3.1212 3.1212 2.5278 2.5278 1.5808 1.5808 1.4540 1.0993 1.0993 0.7269 0.7269 0.7988 0.7988 0.6990 0.6990 0.5420 0.5420 0.5255 0.3513 0.3513 0.3658 0.3658 0.1331 0.3098 0.2964 0.2576 0.2102 0.2431 0.2328 0.2350 0.1862 0.1881 0.1629 0.1662 0.1695 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.83537637 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399494.34503623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07602230 PAW double counting = 61938.67890168 -60317.59561817 entropy T*S EENTRO = 0.00284192 eigenvalues EBANDS = -2347.24100985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07959973 eV energy without entropy = -417.08244165 energy(sigma->0) = -417.08054704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12289 total energy-change (2. order) :-0.2279634E-01 (-0.6529925E-03) number of electron 674.0000014 magnetization 1.9556206 augmentation part 200.1112551 magnetization 1.8597967 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.386127 electrons x Angstroem Tr[quadrupol] -14409.328724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004362 eV added-field ion interaction -19.660340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12634E+00 rms(broyden)= 0.12634E+00 rms(prec ) = 0.16500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 21.5637 3.1163 3.1163 2.2859 2.2859 1.7938 1.7938 1.8078 1.1197 1.1197 0.7267 0.7267 0.8350 0.8350 0.7415 0.7415 0.5980 0.5980 0.5370 0.3513 0.3513 0.3984 0.3675 0.3433 0.1331 0.3058 0.2939 0.2549 0.2102 0.2432 0.2330 0.2326 0.1862 0.1881 0.1629 0.1695 0.1661 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.98747774 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399471.63599339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95536307 PAW double counting = 61942.56927091 -60321.53088721 entropy T*S EENTRO = 0.00231479 eigenvalues EBANDS = -2361.95886423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10239607 eV energy without entropy = -417.10471086 energy(sigma->0) = -417.10316766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12862 total energy-change (2. order) :-0.1007825E+00 (-0.9553827E-03) number of electron 674.0000014 magnetization 1.9246498 augmentation part 200.1260807 magnetization 1.7039797 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.319199 electrons x Angstroem Tr[quadrupol] -14408.211969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002981 eV added-field ion interaction -12.443105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91010E-01 rms(broyden)= 0.91008E-01 rms(prec ) = 0.10879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3468 21.4765 3.0214 3.0214 2.6741 2.4920 2.4920 1.6810 1.6810 1.0916 1.0916 0.8937 0.8937 0.7266 0.7266 0.7521 0.7521 0.6444 0.6444 0.5191 0.5191 0.3513 0.3513 0.3759 0.3759 0.1331 0.3285 0.3053 0.2936 0.2546 0.2102 0.2433 0.2329 0.2329 0.1862 0.1881 0.1629 0.1695 0.1662 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.20609369 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399440.87395086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76614047 PAW double counting = 61947.22361420 -60326.16135282 entropy T*S EENTRO = 0.00216346 eigenvalues EBANDS = -2399.87480899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20317859 eV energy without entropy = -417.20534205 energy(sigma->0) = -417.20389974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13251 total energy-change (2. order) :-0.1400860E+00 (-0.1131569E-02) number of electron 674.0000014 magnetization 1.4615045 augmentation part 200.1477198 magnetization 1.1951144 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.217373 electrons x Angstroem Tr[quadrupol] -14406.335071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001382 eV added-field ion interaction -10.419374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59819E-01 rms(broyden)= 0.59815E-01 rms(prec ) = 0.62594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 21.7102 2.9854 2.9854 2.9190 2.8160 2.8160 1.6272 1.6272 1.1522 1.1522 0.9315 0.9315 0.7267 0.7267 0.6910 0.6910 0.6896 0.6896 0.5599 0.5599 0.3513 0.3513 0.4535 0.3645 0.3645 0.1331 0.3251 0.3023 0.2918 0.2545 0.2432 0.2102 0.2330 0.2327 0.1862 0.1881 0.1629 0.1695 0.1661 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.23142335 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399399.59739877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52069526 PAW double counting = 61955.13499198 -60334.05472086 entropy T*S EENTRO = 0.00202133 eigenvalues EBANDS = -2443.08919915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34326460 eV energy without entropy = -417.34528593 energy(sigma->0) = -417.34393838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12299 total energy-change (2. order) :-0.8000287E-01 (-0.6577235E-03) number of electron 674.0000014 magnetization 1.0635617 augmentation part 200.1700043 magnetization 0.8653902 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.136750 electrons x Angstroem Tr[quadrupol] -14405.039500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000547 eV added-field ion interaction -6.146849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40796E-01 rms(broyden)= 0.40792E-01 rms(prec ) = 0.43828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 22.0096 2.9873 2.9873 3.3554 2.8562 2.8562 1.5321 1.5321 1.3811 1.3811 0.9331 0.9331 0.7267 0.7267 0.6910 0.6910 0.7187 0.7187 0.6062 0.6062 0.5473 0.3513 0.3513 0.3744 0.3744 0.3428 0.1331 0.3054 0.2961 0.2816 0.2543 0.2102 0.2432 0.2328 0.2328 0.1862 0.1881 0.1629 0.1695 0.1661 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.50478329 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399367.04228306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35497108 PAW double counting = 61962.38323654 -60341.33393583 entropy T*S EENTRO = 0.00194031 eigenvalues EBANDS = -2479.80090206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42326747 eV energy without entropy = -417.42520778 energy(sigma->0) = -417.42391424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11527 total energy-change (2. order) :-0.1668867E-01 (-0.3773899E-03) number of electron 674.0000014 magnetization 0.8481788 augmentation part 200.1869567 magnetization 0.7194697 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.085644 electrons x Angstroem Tr[quadrupol] -14404.194769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -3.594137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34443E-01 rms(broyden)= 0.34441E-01 rms(prec ) = 0.37001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 22.0679 3.8790 2.9903 2.9903 2.7989 2.7989 2.0110 1.4353 1.4353 1.2703 0.9334 0.9334 0.7267 0.7267 0.6896 0.6896 0.7277 0.7277 0.6398 0.6398 0.5598 0.3513 0.3513 0.4513 0.3701 0.3701 0.1331 0.3288 0.3074 0.2943 0.2102 0.2621 0.2536 0.2432 0.2328 0.2328 0.1862 0.1881 0.1629 0.1695 0.1661 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05782868 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399346.25408208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28133774 PAW double counting = 61969.08992341 -60348.10812627 entropy T*S EENTRO = 0.00156397 eigenvalues EBANDS = -2503.01732385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43995614 eV energy without entropy = -417.44152011 energy(sigma->0) = -417.44047746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11589 total energy-change (2. order) :-0.1530721E-01 (-0.3731218E-03) number of electron 674.0000014 magnetization 0.6461514 augmentation part 200.1989147 magnetization 0.5491810 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.039153 electrons x Angstroem Tr[quadrupol] -14403.349216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -1.526275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30936E-01 rms(broyden)= 0.30934E-01 rms(prec ) = 0.33095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 22.0090 5.8697 2.9983 2.9983 2.6956 2.6956 2.5061 1.5525 1.5525 1.0761 1.0761 0.9608 0.9608 0.7267 0.7267 0.7108 0.7108 0.7329 0.7329 0.6172 0.6172 0.5520 0.3513 0.3513 0.3912 0.3594 0.3594 0.1331 0.3143 0.3033 0.2921 0.2102 0.2547 0.2432 0.2454 0.2328 0.2328 0.1862 0.1881 0.1629 0.1695 0.1661 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12585980 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399327.01908696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22296962 PAW double counting = 61977.76963371 -60356.86419253 entropy T*S EENTRO = 0.00152425 eigenvalues EBANDS = -2524.20089350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45526335 eV energy without entropy = -417.45678760 energy(sigma->0) = -417.45577144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13166 total energy-change (2. order) :-0.8437899E-01 (-0.1352131E-02) number of electron 674.0000014 magnetization 0.3664347 augmentation part 200.2101655 magnetization 0.2812989 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.042025 electrons x Angstroem Tr[quadrupol] -14401.736171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 1.512830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38022E-01 rms(broyden)= 0.38019E-01 rms(prec ) = 0.41569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 22.2483 7.7054 3.0079 3.0079 2.7734 2.7734 2.3706 1.5778 1.5778 1.1516 1.1516 0.9704 0.9704 0.7267 0.7267 0.7783 0.7783 0.7089 0.7089 0.5999 0.5999 0.5638 0.5174 0.3513 0.3513 0.3725 0.3725 0.3505 0.1331 0.3133 0.3005 0.2924 0.2102 0.2546 0.2328 0.2328 0.2430 0.2430 0.1862 0.1881 0.1629 0.1695 0.1661 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16495826 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399292.87943936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08906980 PAW double counting = 61992.84697102 -60372.03772599 entropy T*S EENTRO = 0.00100410 eigenvalues EBANDS = -2561.23340244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53964234 eV energy without entropy = -417.54064644 energy(sigma->0) = -417.53997704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11642 total energy-change (2. order) :-0.1114948E+00 (-0.3605728E-03) number of electron 674.0000014 magnetization -0.1921247 augmentation part 200.2111418 magnetization -0.2312418 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.061954 electrons x Angstroem Tr[quadrupol] -14401.188885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction 2.230264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32686E-01 rms(broyden)= 0.32685E-01 rms(prec ) = 0.36556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 23.0699 5.9747 3.0757 3.0757 2.6408 2.6408 1.5720 1.5720 1.3579 0.9516 0.9516 0.8594 0.6890 0.6890 0.6980 0.6980 0.5822 0.5822 0.4586 0.4586 0.3943 0.3575 0.3575 0.3278 0.3278 0.1533 0.3009 0.2948 0.1630 0.1695 0.1676 0.1801 0.1953 0.1890 0.2706 0.2567 0.2278 0.2328 0.2433 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88233183 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399281.30772742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96276108 PAW double counting = 61993.55856099 -60372.75844317 entropy T*S EENTRO = 0.00084825 eigenvalues EBANDS = -2573.49839098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65113715 eV energy without entropy = -417.65198540 energy(sigma->0) = -417.65141990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11922 total energy-change (2. order) :-0.1583016E-01 (-0.4245444E-03) number of electron 674.0000014 magnetization -0.0605127 augmentation part 200.1985728 magnetization 0.0321623 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.005796 electrons x Angstroem Tr[quadrupol] -14402.036367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.208647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22567E-01 rms(broyden)= 0.22564E-01 rms(prec ) = 0.24161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 22.7382 6.9683 3.0795 3.0795 2.7263 2.2920 1.6331 1.6331 1.5982 0.9523 0.9523 0.8860 0.8860 0.6960 0.6960 0.6068 0.6068 0.5521 0.5521 0.4373 0.4373 0.3736 0.3567 0.3567 0.3236 0.2313 0.2313 0.1607 0.1628 0.1695 0.1678 0.1846 0.1891 0.3028 0.2947 0.2784 0.2232 0.2545 0.2329 0.2443 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44353225 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399300.43256563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98433051 PAW double counting = 61977.51792112 -60356.63817639 entropy T*S EENTRO = 0.00144079 eigenvalues EBANDS = -2552.05237223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66696731 eV energy without entropy = -417.66840810 energy(sigma->0) = -417.66744758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.3233342E-01 (-0.8040555E-04) number of electron 674.0000014 magnetization 0.0697220 augmentation part 200.1945760 magnetization 0.1248987 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.001464 electrons x Angstroem Tr[quadrupol] -14401.824856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.052717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14218E-01 rms(broyden)= 0.14218E-01 rms(prec ) = 0.15262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 22.4902 7.8600 3.0832 3.0832 2.7871 2.0817 2.0817 1.6239 1.6239 0.9542 0.9542 0.9910 0.9910 0.7005 0.7005 0.6290 0.6290 0.5730 0.5730 0.4411 0.4411 0.3819 0.3819 0.3545 0.3545 0.3032 0.3032 0.2901 0.2616 0.2616 0.1608 0.1628 0.1695 0.1678 0.1845 0.1892 0.2174 0.2578 0.2332 0.2422 0.2422 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59946301 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399297.12180390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95857552 PAW double counting = 61978.59533079 -60357.69463176 entropy T*S EENTRO = 0.00135070 eigenvalues EBANDS = -2555.54650735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69930073 eV energy without entropy = -417.70065143 energy(sigma->0) = -417.69975097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10891 total energy-change (2. order) :-0.2124530E-01 (-0.7152524E-04) number of electron 674.0000014 magnetization 0.0044934 augmentation part 200.1894961 magnetization 0.0246983 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.002849 electrons x Angstroem Tr[quadrupol] -14401.709095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.111065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91265E-02 rms(broyden)= 0.91262E-02 rms(prec ) = 0.99067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 22.6325 8.4312 3.0795 3.0795 2.8328 2.3423 2.3423 1.5409 1.5409 0.9457 0.9457 1.0058 1.0058 0.7050 0.7050 0.7234 0.6067 0.5962 0.5962 0.5491 0.4619 0.4619 0.3829 0.3593 0.3593 0.3260 0.3049 0.3049 0.2987 0.2805 0.1562 0.1628 0.1779 0.1695 0.1677 0.1953 0.1890 0.2572 0.2526 0.2282 0.2326 0.2429 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54111486 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399296.13364889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94794315 PAW double counting = 61979.81805026 -60358.89931613 entropy T*S EENTRO = 0.00135196 eigenvalues EBANDS = -2556.50496350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72054603 eV energy without entropy = -417.72189799 energy(sigma->0) = -417.72099668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10779 total energy-change (2. order) :-0.2995028E-01 (-0.3683168E-04) number of electron 674.0000014 magnetization -0.0821100 augmentation part 200.1886220 magnetization -0.0550901 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.013399 electrons x Angstroem Tr[quadrupol] -14401.678544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.522320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87934E-02 rms(broyden)= 0.87928E-02 rms(prec ) = 0.11203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 22.7345 9.0143 3.0689 3.0689 2.8485 2.4590 2.4590 1.5370 1.5370 1.1728 0.9497 0.9497 0.9710 0.9710 0.7124 0.7124 0.6226 0.6226 0.6010 0.5406 0.4672 0.4672 0.4477 0.3765 0.3585 0.3585 0.1532 0.1628 0.1765 0.1694 0.1677 0.1941 0.1890 0.3101 0.3045 0.3045 0.2978 0.2805 0.2566 0.2282 0.2326 0.2484 0.2428 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.12985478 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399296.08563817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91913876 PAW double counting = 61978.76054302 -60357.83543823 entropy T*S EENTRO = 0.00138676 eigenvalues EBANDS = -2556.14926548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75049631 eV energy without entropy = -417.75188307 energy(sigma->0) = -417.75095856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) :-0.3695529E-01 (-0.2353849E-04) number of electron 674.0000014 magnetization -0.0377562 augmentation part 200.1897384 magnetization 0.0009884 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.023297 electrons x Angstroem Tr[quadrupol] -14401.675182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.908177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12165E-01 rms(broyden)= 0.12164E-01 rms(prec ) = 0.16504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 16.4985 7.3847 3.1613 3.1613 2.5458 2.1644 2.1644 1.4367 1.0303 0.9838 0.9838 0.9436 0.9436 0.9043 0.7252 0.5762 0.5460 0.5460 0.5060 0.4300 0.1034 0.3834 0.3708 0.3436 0.3436 0.1630 0.1676 0.1694 0.1759 0.1887 0.2026 0.3156 0.3021 0.2891 0.2891 0.2326 0.2553 0.2399 0.2439 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.74398705 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399296.24158076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87954067 PAW double counting = 61977.26127351 -60356.33784946 entropy T*S EENTRO = 0.00142398 eigenvalues EBANDS = -2555.60316886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78745160 eV energy without entropy = -417.78887558 energy(sigma->0) = -417.78792626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10128 total energy-change (2. order) :-0.2220406E-01 (-0.1069225E-04) number of electron 674.0000014 magnetization 0.0024511 augmentation part 200.1897282 magnetization 0.0267073 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.024623 electrons x Angstroem Tr[quadrupol] -14401.653831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.959862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65644E-02 rms(broyden)= 0.65641E-02 rms(prec ) = 0.80657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 16.8959 7.5080 3.1611 3.1611 2.5460 2.1877 2.1877 1.5306 1.5306 0.9481 0.9481 0.9302 0.9302 0.9720 0.7600 0.5746 0.5746 0.5812 0.4893 0.4893 0.1026 0.4086 0.3811 0.3613 0.3613 0.1629 0.1676 0.1693 0.1743 0.2027 0.1887 0.3205 0.3205 0.2998 0.2923 0.2807 0.2554 0.2326 0.2395 0.2440 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69230038 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399296.29639900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85816627 PAW double counting = 61977.26837529 -60356.34947603 entropy T*S EENTRO = 0.00143204 eigenvalues EBANDS = -2555.49297687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80965566 eV energy without entropy = -417.81108769 energy(sigma->0) = -417.81013300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10376 total energy-change (2. order) :-0.1645565E-01 (-0.1053919E-04) number of electron 674.0000014 magnetization 0.0048370 augmentation part 200.1884472 magnetization 0.0152674 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.030773 electrons x Angstroem Tr[quadrupol] -14401.680140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.291405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37230E-02 rms(broyden)= 0.37226E-02 rms(prec ) = 0.45557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 16.9921 7.9461 3.1975 3.1975 2.4957 2.3745 2.3745 1.8023 1.5434 0.9944 0.9450 0.9450 0.9397 0.9397 0.8080 0.5992 0.5634 0.5634 0.5206 0.5112 0.0921 0.4203 0.4101 0.3777 0.3777 0.3526 0.3343 0.1627 0.1675 0.1675 0.1693 0.1883 0.2017 0.3103 0.2984 0.2907 0.2720 0.2553 0.2327 0.2473 0.2442 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36074750 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399297.48386098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84531414 PAW double counting = 61977.52542511 -60356.60873675 entropy T*S EENTRO = 0.00144053 eigenvalues EBANDS = -2553.97536311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82611130 eV energy without entropy = -417.82755184 energy(sigma->0) = -417.82659148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8783 total energy-change (2. order) :-0.1027213E-01 (-0.6244689E-05) number of electron 674.0000014 magnetization 0.0058131 augmentation part 200.1882546 magnetization 0.0116625 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.037484 electrons x Angstroem Tr[quadrupol] -14401.722902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -1.573070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26051E-02 rms(broyden)= 0.26047E-02 rms(prec ) = 0.28587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 16.9921 8.5298 3.2350 3.2350 2.5730 2.5730 2.4169 1.9751 1.2888 1.1011 0.9663 0.9663 0.9388 0.9388 0.9435 0.6312 0.6312 0.5654 0.5654 0.5467 0.5467 0.0846 0.4099 0.3792 0.3710 0.3710 0.3320 0.3320 0.1627 0.1671 0.1671 0.1693 0.2015 0.1882 0.3043 0.2973 0.2910 0.2328 0.2661 0.2553 0.2397 0.2440 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.07906863 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399298.69522039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83659055 PAW double counting = 61976.99809945 -60356.08289009 entropy T*S EENTRO = 0.00141590 eigenvalues EBANDS = -2552.48236974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83638343 eV energy without entropy = -417.83779933 energy(sigma->0) = -417.83685540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7941 total energy-change (2. order) :-0.3321385E-02 (-0.3582698E-05) number of electron 674.0000014 magnetization 0.0133129 augmentation part 200.1881242 magnetization 0.0164238 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.041483 electrons x Angstroem Tr[quadrupol] -14401.749876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -1.740891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24796E-02 rms(broyden)= 0.24793E-02 rms(prec ) = 0.28239E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 16.9928 9.1714 3.2178 3.2178 2.7470 2.7470 2.3525 2.0429 1.4127 1.4127 0.9936 0.9759 0.9759 0.9253 0.9253 0.6880 0.6880 0.5651 0.5651 0.5381 0.5381 0.0788 0.4103 0.3928 0.3694 0.3694 0.3576 0.1626 0.1668 0.1668 0.1693 0.2014 0.1881 0.3308 0.3164 0.3018 0.2911 0.2842 0.2618 0.2328 0.2553 0.2467 0.2438 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.91123865 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399299.50149744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83436263 PAW double counting = 61976.63468448 -60355.71940470 entropy T*S EENTRO = 0.00140935 eigenvalues EBANDS = -2551.50942005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83970482 eV energy without entropy = -417.84111417 energy(sigma->0) = -417.84017460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7440 total energy-change (2. order) :-0.1881006E-02 (-0.2646505E-05) number of electron 674.0000014 magnetization 0.0195542 augmentation part 200.1878773 magnetization 0.0189054 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.044911 electrons x Angstroem Tr[quadrupol] -14401.775078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction -1.884720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19377E-02 rms(broyden)= 0.19374E-02 rms(prec ) = 0.23728E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 13.0606 8.7682 2.4546 2.4546 2.8334 2.8334 1.9511 1.5500 1.5500 1.1311 0.7937 0.7937 0.7940 0.7472 0.6486 0.6486 0.6298 0.0686 0.5081 0.5081 0.4219 0.3857 0.3857 0.3805 0.1882 0.1625 0.1670 0.1670 0.1693 0.3423 0.3351 0.3097 0.2961 0.2325 0.2394 0.2463 0.2463 0.2557 0.2557 0.2788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.76740066 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399300.35524850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83469863 PAW double counting = 61976.59409252 -60355.67853536 entropy T*S EENTRO = 0.00139604 eigenvalues EBANDS = -2550.51431207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84158582 eV energy without entropy = -417.84298186 energy(sigma->0) = -417.84205117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6672 total energy-change (2. order) :-0.6373367E-03 (-0.1027132E-05) number of electron 674.0000014 magnetization 0.0049975 augmentation part 200.1875706 magnetization 0.0021978 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.045882 electrons x Angstroem Tr[quadrupol] -14401.793037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -1.651671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14384E-02 rms(broyden)= 0.14381E-02 rms(prec ) = 0.15990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2635 13.5260 8.9003 2.4602 2.4602 2.9583 2.9583 2.0622 1.6419 1.6419 1.1134 0.7887 0.7887 0.7604 0.7604 0.7253 0.6443 0.6443 0.5948 0.5185 0.0743 0.4233 0.3833 0.3833 0.3804 0.1881 0.1626 0.1671 0.1671 0.1693 0.3448 0.3448 0.3309 0.3015 0.2961 0.2728 0.2322 0.2539 0.2394 0.2510 0.2459 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.00044695 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399300.66500551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83595399 PAW double counting = 61976.69091606 -60355.77369929 entropy T*S EENTRO = 0.00139931 eigenvalues EBANDS = -2550.44115693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84222316 eV energy without entropy = -417.84362247 energy(sigma->0) = -417.84268960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6511 total energy-change (2. order) :-0.7750661E-03 (-0.6587053E-06) number of electron 674.0000014 magnetization 0.0017714 augmentation part 200.1877083 magnetization 0.0015209 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.047056 electrons x Angstroem Tr[quadrupol] -14401.804234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction -1.693934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83815E-03 rms(broyden)= 0.83771E-03 rms(prec ) = 0.94098E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 13.7743 8.9088 3.4940 2.4503 2.4503 2.6973 2.0269 1.7331 1.7331 1.1027 0.8512 0.8512 0.8302 0.8302 0.7157 0.6179 0.6179 0.6173 0.5270 0.5270 0.0891 0.4110 0.3796 0.3796 0.3837 0.3550 0.3305 0.1882 0.1626 0.1694 0.1671 0.1671 0.3068 0.2964 0.2863 0.2683 0.2331 0.2331 0.2547 0.2402 0.2458 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.95818096 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399301.01419635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83607494 PAW double counting = 61976.68637853 -60355.76956679 entropy T*S EENTRO = 0.00138659 eigenvalues EBANDS = -2550.05017837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84299822 eV energy without entropy = -417.84438482 energy(sigma->0) = -417.84346042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5592 total energy-change (2. order) :-0.3337010E-03 (-0.3182920E-06) number of electron 674.0000014 magnetization -0.0049171 augmentation part 200.1875682 magnetization -0.0045887 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.048279 electrons x Angstroem Tr[quadrupol] -14401.752972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -2.890366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10971E-02 rms(broyden)= 0.10967E-02 rms(prec ) = 0.15130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 14.9854 9.2057 3.8961 2.3599 2.3599 2.5546 2.0569 1.7486 1.7486 1.2675 1.0099 1.0099 0.7700 0.7700 0.7284 0.6283 0.6283 0.6268 0.6268 0.4908 0.0857 0.4321 0.4321 0.4133 0.3837 0.3580 0.1879 0.1627 0.1694 0.1671 0.1671 0.3334 0.3167 0.3050 0.2933 0.2179 0.2698 0.2325 0.2393 0.2585 0.2527 0.2471 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76174562 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399301.24445263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83678737 PAW double counting = 61976.69304740 -60355.77564901 entropy T*S EENTRO = 0.00139684 eigenvalues EBANDS = -2548.62512978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84333193 eV energy without entropy = -417.84472876 energy(sigma->0) = -417.84379754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4615 total energy-change (2. order) :-0.1871764E-03 (-0.1542655E-06) number of electron 674.0000014 magnetization -0.0067180 augmentation part 200.1876940 magnetization -0.0051088 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.049209 electrons x Angstroem Tr[quadrupol] -14401.739823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction -3.386469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96626E-03 rms(broyden)= 0.96590E-03 rms(prec ) = 0.13369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 15.1932 9.2182 4.1120 2.3810 2.3810 2.5172 2.0594 1.7977 1.7977 1.4019 1.0618 1.0618 0.8221 0.8221 0.7197 0.6475 0.6475 0.6337 0.6337 0.5099 0.5099 0.0852 0.4723 0.3944 0.3944 0.3814 0.3607 0.1874 0.1627 0.1671 0.1671 0.1695 0.3319 0.3156 0.3049 0.2929 0.2200 0.2696 0.2324 0.2397 0.2575 0.2521 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26563976 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399301.48498617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83699451 PAW double counting = 61976.56186826 -60355.64460183 entropy T*S EENTRO = 0.00139624 eigenvalues EBANDS = -2547.88875214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84351910 eV energy without entropy = -417.84491534 energy(sigma->0) = -417.84398451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.6638844E-04 (-0.7938633E-07) number of electron 674.0000014 magnetization -0.0030027 augmentation part 200.1876861 magnetization -0.0010272 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.049661 electrons x Angstroem Tr[quadrupol] -14401.747884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -3.417576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62622E-03 rms(broyden)= 0.62568E-03 rms(prec ) = 0.79987E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1311 10.7131 4.7763 3.9225 2.4251 2.4251 2.0581 2.0581 1.8650 1.5341 1.4035 1.0448 0.7580 0.7580 0.7399 0.6413 0.6413 0.6535 0.5884 0.5062 0.5062 0.0679 0.4114 0.3867 0.3817 0.1628 0.1716 0.1694 0.1664 0.3556 0.3266 0.3113 0.3049 0.2938 0.2186 0.2699 0.2320 0.2393 0.2573 0.2477 0.2517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23453202 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399301.69915113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83718643 PAW double counting = 61976.50494125 -60355.58801852 entropy T*S EENTRO = 0.00140047 eigenvalues EBANDS = -2547.64339827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84358549 eV energy without entropy = -417.84498596 energy(sigma->0) = -417.84405232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3965 total energy-change (2. order) :-0.2230614E-04 (-0.8855559E-07) number of electron 674.0000014 magnetization 0.0016034 augmentation part 200.1876680 magnetization 0.0025319 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.050255 electrons x Angstroem Tr[quadrupol] -14401.767109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -3.308554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29341E-03 rms(broyden)= 0.29221E-03 rms(prec ) = 0.33707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1404 10.7427 4.7637 3.9626 2.6062 2.6062 2.1738 2.1738 1.7122 1.7122 1.5344 1.0390 0.8539 0.8539 0.8461 0.7378 0.0642 0.6553 0.5675 0.5675 0.4922 0.4922 0.4990 0.4105 0.1628 0.1717 0.1694 0.1664 0.3769 0.3556 0.3473 0.2150 0.3230 0.3081 0.3050 0.2926 0.2688 0.2318 0.2565 0.2393 0.2477 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34355183 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399302.02693771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83782338 PAW double counting = 61976.46165045 -60355.54474366 entropy T*S EENTRO = 0.00139726 eigenvalues EBANDS = -2547.42527160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84360780 eV energy without entropy = -417.84500505 energy(sigma->0) = -417.84407355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3933 total energy-change (2. order) :-0.1894461E-04 (-0.9287503E-07) number of electron 674.0000014 magnetization 0.0026066 augmentation part 200.1876068 magnetization 0.0023658 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.050477 electrons x Angstroem Tr[quadrupol] -14401.781832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -3.172528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30564E-03 rms(broyden)= 0.30454E-03 rms(prec ) = 0.37383E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1417 10.8457 4.8237 3.9112 2.6063 2.6063 2.6190 2.0694 1.8176 1.8176 1.5382 1.0563 0.9847 0.8152 0.8152 0.7332 0.6579 0.6219 0.5830 0.5830 0.5079 0.5079 0.0654 0.4105 0.3759 0.3551 0.3551 0.1629 0.1722 0.1690 0.1664 0.3262 0.3102 0.3046 0.2927 0.2166 0.2746 0.2283 0.2563 0.2563 0.2388 0.2436 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47957713 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399302.27013155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83842125 PAW double counting = 61976.46389007 -60355.54679956 entropy T*S EENTRO = 0.00140268 eigenvalues EBANDS = -2547.31890902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84362674 eV energy without entropy = -417.84502942 energy(sigma->0) = -417.84409430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3071 total energy-change (2. order) :-0.1706614E-04 (-0.4248803E-07) number of electron 674.0000014 magnetization 0.0021603 augmentation part 200.1875752 magnetization 0.0016656 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.050541 electrons x Angstroem Tr[quadrupol] -14401.784495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -3.176540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24489E-03 rms(broyden)= 0.24353E-03 rms(prec ) = 0.27676E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 10.9129 4.7665 4.4072 2.6068 2.6068 3.0181 2.0060 1.9044 1.9044 1.5396 1.1102 1.0150 0.8304 0.8304 0.7243 0.7243 0.6398 0.5997 0.5997 0.4860 0.4860 0.0620 0.4353 0.4115 0.3764 0.1629 0.1723 0.1692 0.1664 0.3598 0.3465 0.1914 0.3265 0.3088 0.3042 0.2914 0.2184 0.2700 0.2550 0.2550 0.2337 0.2477 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47556468 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399302.37368465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83865524 PAW double counting = 61976.48298903 -60355.56592829 entropy T*S EENTRO = 0.00139817 eigenvalues EBANDS = -2547.21156025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84364381 eV energy without entropy = -417.84504198 energy(sigma->0) = -417.84410986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2779 total energy-change (2. order) :-0.2233316E-04 (-0.2745596E-07) number of electron 674.0000014 magnetization 0.0018869 augmentation part 200.1875498 magnetization 0.0014738 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.050607 electrons x Angstroem Tr[quadrupol] -14401.786283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -3.180726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18297E-03 rms(broyden)= 0.18114E-03 rms(prec ) = 0.21345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 10.9611 4.6766 4.6766 2.6221 2.6221 3.1138 2.0260 1.9302 1.9302 1.5574 1.0639 1.0112 0.8878 0.8878 0.8208 0.7527 0.7397 0.6320 0.5603 0.5603 0.0590 0.4565 0.4565 0.4093 0.3809 0.3809 0.1629 0.1720 0.1720 0.1664 0.1684 0.3415 0.3415 0.3250 0.2136 0.3078 0.3010 0.2924 0.2692 0.2336 0.2534 0.2534 0.2395 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47137906 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399302.45323766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83887021 PAW double counting = 61976.49008708 -60355.57304454 entropy T*S EENTRO = 0.00139990 eigenvalues EBANDS = -2547.12804246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84366614 eV energy without entropy = -417.84506604 energy(sigma->0) = -417.84413277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2914 total energy-change (2. order) :-0.1409349E-04 (-0.3293397E-07) number of electron 674.0000014 magnetization 0.0003724 augmentation part 200.1875354 magnetization -0.0000164 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.050551 electrons x Angstroem Tr[quadrupol] -14401.796751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -3.026348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16910E-03 rms(broyden)= 0.16712E-03 rms(prec ) = 0.21784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1480 10.5888 4.8458 4.8458 2.9245 2.0153 2.0153 1.8577 1.6668 1.3653 1.2617 1.2617 0.9419 0.7876 0.7604 0.7604 0.6775 0.6012 0.0714 0.5265 0.4646 0.4646 0.4673 0.4011 0.1629 0.1665 0.1749 0.1704 0.3641 0.3572 0.2099 0.3271 0.3119 0.2971 0.2830 0.2768 0.2724 0.2331 0.2399 0.2496 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.62575744 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399302.55270240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83904428 PAW double counting = 61976.47541809 -60355.55850857 entropy T*S EENTRO = 0.00139996 eigenvalues EBANDS = -2547.18301130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84368023 eV energy without entropy = -417.84508019 energy(sigma->0) = -417.84414689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2597 total energy-change (2. order) :-0.7808456E-05 (-0.1874492E-07) number of electron 674.0000014 magnetization 0.0003724 augmentation part 200.1875354 magnetization -0.0000164 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.050568 electrons x Angstroem Tr[quadrupol] -14401.798406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -3.027390 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.62471480 Ewald energy TEWEN = 349403.55828895 -Hartree energ DENC = -399302.61321155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83909423 PAW double counting = 61976.45844990 -60355.54178280 entropy T*S EENTRO = 0.00140015 eigenvalues EBANDS = -2547.12127503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84368804 eV energy without entropy = -417.84508819 energy(sigma->0) = -417.84415476 -------------------------------------------------------------------------------------------------------- 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 -73.8609 2 -73.8601 3 -73.8629 4 -73.8538 5 -73.8542 6 -73.8372 7 -73.8546 8 -73.8533 9 -73.8390 10 -73.8536 11 -73.8543 12 -73.8555 13 -73.8381 14 -73.8528 15 -73.8534 16 -73.8331 17 -74.3797 18 -74.3729 19 -74.3853 20 -74.3738 21 -74.3780 22 -74.3747 23 -74.3744 24 -74.3479 25 -74.3775 26 -74.3824 27 -74.3718 28 -74.3520 29 -74.3916 30 -74.3846 31 -74.3470 32 -74.3859 33 -74.3765 34 -74.3664 35 -74.3869 36 -74.3731 37 -74.3681 38 -74.3755 39 -74.3749 40 -74.3682 41 -74.3692 42 -74.3807 43 -74.3760 44 -74.3737 45 -74.3712 46 -74.3778 47 -74.3728 48 -74.3643 49 -73.9242 50 -73.8432 51 -74.1857 52 -73.8513 53 -73.8452 54 -73.8694 55 -73.8425 56 -73.8838 57 -73.8466 58 -73.8492 59 -73.8642 60 -73.8772 61 -73.8792 62 -73.8592 63 -73.8860 64 -73.8780 65 -41.1109 66 -40.8073 67 -39.7404 68 -40.6423 69 -77.6551 70 -77.1155 71 -76.2204 72 -76.3978 73 -94.5985 E-fermi : -0.2004 XC(G=0): -5.1786 alpha+bet : -5.3883 Fermi energy: -0.2004450741 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3460 1.00000 2 -22.2108 1.00000 3 -21.4278 1.00000 4 -20.7977 1.00000 5 -10.2950 1.00000 6 -9.8284 1.00000 7 -9.8067 1.00000 8 -9.4987 1.00000 9 -8.4495 1.00000 10 -7.9861 1.00000 11 -7.9786 1.00000 12 -7.9750 1.00000 13 -7.9735 1.00000 14 -7.9694 1.00000 15 -7.9684 1.00000 16 -7.4069 1.00000 17 -7.3074 1.00000 18 -7.2823 1.00000 19 -7.0671 1.00000 20 -7.0445 1.00000 21 -7.0401 1.00000 22 -6.9697 1.00000 23 -6.9035 1.00000 24 -6.8990 1.00000 25 -6.8980 1.00000 26 -6.8819 1.00000 27 -6.8776 1.00000 28 -6.8767 1.00000 29 -6.8744 1.00000 30 -6.8729 1.00000 31 -6.7481 1.00000 32 -6.4640 1.00000 33 -6.4411 1.00000 34 -6.4363 1.00000 35 -6.4297 1.00000 36 -6.3871 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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) -37.63167 E6 (eV) : -19.8832 E8 (eV) : -17.7485 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385028.49058384291.73072************ -198.55600 280.55327 133.07460 Hartree395228.86947394647.39562************ -75.85932 199.82994 174.93758 E(xc) -2990.84023 -2991.55051 -3010.58455 -0.48691 0.27225 -0.24833 Local ************************798307.35503 248.20255 -473.64924 -316.80541 n-local 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-.193E+01 0.283E-06 -.178E-03 0.110E-04 ----------------------------------------------------------------------------------------------- -.158E+02 0.122E+02 0.188E+02 -.142E-13 0.739E-12 -.289E-10 0.158E+02 -.122E+02 -.190E+02 -.444E-03 -.350E-03 0.158E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08568 6.40161 29.03537 -0.003829 0.004144 -0.021441 9.70046 8.80079 29.03507 -0.000715 -0.002078 -0.025173 8.31530 6.40166 29.03545 0.003178 0.005653 -0.021605 6.92859 8.80172 29.03204 -0.002292 0.003376 -0.039770 12.47160 4.00021 29.03681 0.003070 0.002086 -0.005417 11.08477 1.59982 29.03240 0.003032 0.006424 -0.030321 9.70044 4.00017 29.03239 0.000711 -0.002260 -0.035701 2.77047 1.60032 29.03634 0.000452 0.006174 -0.011548 15.24373 8.80313 29.03295 -0.001397 -0.000154 -0.029847 13.85767 6.40202 29.03660 -0.002222 -0.002793 -0.004657 12.47239 8.80174 29.03277 0.001349 0.002893 -0.031494 5.54306 6.40198 29.03642 -0.000873 0.000594 -0.009551 8.31612 1.59961 29.03240 -0.001228 0.003460 -0.031812 6.92960 4.00047 29.03630 -0.003061 0.002902 -0.013112 5.54351 1.59967 29.03653 -0.005183 0.002842 -0.008243 4.15671 4.00068 29.03484 -0.004326 0.001248 -0.007024 12.47205 7.19860 2.27514 0.004643 -0.003012 -0.038944 11.08792 4.80085 2.27445 0.003738 -0.006689 -0.041552 9.70091 7.20007 2.27947 0.003024 -0.002940 -0.030653 2.77508 4.79692 2.28585 -0.002476 0.002286 -0.021749 11.08496 9.60067 2.27470 0.002190 -0.002547 -0.040856 4.15544 2.40361 2.28416 0.004006 -0.009985 -0.023991 8.31643 9.60143 2.27349 0.001882 -0.000747 -0.045248 1.39307 2.40372 2.28032 0.004990 -0.000709 -0.034968 8.31531 4.80133 2.27341 -0.000041 -0.008115 -0.044439 6.92995 7.20063 2.27420 -0.001559 -0.002631 -0.036922 5.53885 4.79778 2.28163 0.009019 0.000149 -0.033076 4.15699 7.19425 2.27694 0.001338 -0.004349 -0.037503 9.70266 2.39807 2.27426 0.003800 0.006195 -0.040813 8.31588 0.00048 2.27416 -0.003352 -0.004627 -0.046432 6.92333 2.40207 2.27634 -0.002397 0.000232 -0.041940 11.08691 0.00093 2.27282 0.011004 -0.003035 -0.051127 5.53374 3.19802 4.54045 0.005326 -0.002723 0.054637 4.15962 5.58891 4.54694 0.004375 0.009321 0.061121 2.78404 3.20151 4.55567 -0.008337 -0.007924 0.059415 12.47276 5.59641 4.52947 -0.006375 0.002556 0.048873 6.93495 0.79665 4.52209 0.003399 0.000034 0.030703 11.09139 7.99649 4.52578 0.002887 0.002788 0.032808 4.15846 0.79116 4.52702 -0.001181 -0.006733 0.045403 13.86355 7.99716 4.52098 0.001885 0.003717 0.028551 9.70212 5.59213 4.52913 -0.002787 -0.004476 0.036014 8.32083 3.18895 4.51563 -0.001411 -0.001085 0.023688 6.93341 5.59961 4.52257 0.007814 0.005202 0.035948 11.09118 3.19271 4.52230 -0.004197 -0.002464 0.035129 8.31450 7.99620 4.52713 -0.004552 0.000053 0.032925 1.38524 0.79732 4.52126 -0.001854 -0.003838 0.032123 5.54127 7.99989 4.51858 0.000181 0.002314 0.025190 9.70333 0.79471 4.53162 0.002027 -0.000586 0.024078 6.95585 3.98630 6.78024 -0.004354 -0.008363 -0.023939 5.55534 1.56635 6.81421 -0.001235 -0.003692 0.020522 4.15881 3.98138 6.87657 -0.023885 0.006051 0.023776 8.32228 1.58502 6.83355 -0.001089 -0.004811 0.017310 5.55781 6.40708 6.81236 -0.009271 0.004313 0.020923 15.24804 8.79160 6.82579 -0.000024 0.000917 0.014117 13.85119 6.40396 6.81975 0.000568 0.002356 0.020364 12.47785 8.78772 6.82300 -0.001018 0.001505 0.014214 2.76627 1.56753 6.81708 -0.000612 0.001571 0.024039 12.45516 3.99048 6.82024 -0.002639 -0.001050 0.019544 11.08806 1.58699 6.82613 -0.001584 -0.000279 0.018819 9.70744 3.98817 6.82816 0.006227 0.001967 0.017630 9.70419 8.78237 6.82425 -0.003288 0.000207 0.013438 8.32229 6.39033 6.83826 0.001670 0.004088 0.023928 6.93246 8.78788 6.82208 -0.000903 -0.000781 0.012692 11.08616 6.39057 6.82671 -0.001650 0.000020 0.013127 7.23835 3.38599 9.59305 0.034142 0.096157 -0.162642 7.24211 4.91342 9.21263 -0.060184 -0.178188 -0.024133 5.17304 4.14402 9.37788 -0.172958 -0.047833 -0.180735 3.78661 4.91665 9.32382 -0.096068 0.035584 0.004784 6.73438 4.21992 9.70916 0.019332 0.045271 -0.297817 4.19829 4.05384 9.12183 -0.043097 -0.003247 0.051840 8.48230 4.49893 11.76007 0.518458 -0.017669 0.182041 6.46145 5.72913 12.45284 -0.505015 0.866278 0.128934 7.07949 4.48481 12.10397 0.324800 -0.790512 0.377544 ----------------------------------------------------------------------------------- total drift: -0.000240 0.000134 0.001411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4753552670 eV energy without entropy= -455.4767554185 energy(sigma->0) = -455.47582198 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.214 7.202 7.792 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 7.792 8 0.375 0.214 7.203 7.792 9 0.375 0.214 7.205 7.793 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.205 7.793 14 0.375 0.214 7.203 7.792 15 0.375 0.214 7.203 7.792 16 0.376 0.213 7.203 7.792 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 7.840 25 0.366 0.274 7.198 7.838 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 7.836 31 0.365 0.273 7.201 7.840 32 0.366 0.274 7.196 7.836 33 0.367 0.275 7.197 7.839 34 0.366 0.274 7.197 7.837 35 0.366 0.275 7.194 7.836 36 0.366 0.274 7.198 7.838 37 0.366 0.274 7.199 7.838 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.199 7.839 40 0.366 0.274 7.199 7.839 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.366 0.274 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.365 0.273 7.199 7.837 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 7.839 49 0.377 0.224 7.215 7.816 50 0.375 0.214 7.211 7.800 51 0.355 0.239 7.167 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 7.796 58 0.375 0.214 7.209 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 7.201 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 1.155 0.615 0.349 2.118 66 1.135 0.616 0.339 2.090 67 1.131 0.731 0.334 2.196 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 0.626 0.000 0.781 73 0.521 0.700 0.117 1.338 -------------------------------------------------- tot 29.42 21.49 462.33 513.24 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): 6204.320 User time (sec): 5024.663 System time (sec): 1179.657 Elapsed time (sec): 6208.567 Maximum memory used (kb): 220452. Average memory used (kb): N/A Minor page faults: 159133 Major page faults: 6 Voluntary context switches: 3586