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 15:55:32 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 2.81 18 2.81 19 2.81 2 0.417 0.917 0.999- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.80 26 2.80 19 2.81 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 6 2.77 3 2.77 32 2.81 23 2.81 26 2.81 5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.80 24 2.81 20 2.82 6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.81 32 2.81 24 2.82 7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.81 18 2.81 29 2.81 8 0.167 0.167 0.999- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.80 24 2.81 22 2.82 9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.81 32 2.81 28 2.82 10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.81 20 2.82 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.81 30 2.81 17 2.81 12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.81 27 2.82 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.81 29 2.81 31 2.82 14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.81 27 2.82 15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.81 22 2.82 16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.81 22 2.81 20 2.81 17 0.750 0.750 0.079- 38 2.75 40 2.75 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.78 20 2.78 10 2.80 1 2.81 11 2.81 18 0.750 0.500 0.079- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.78 20 2.78 5 2.80 1 2.81 7 2.81 19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 1 2.81 3 2.81 2 2.81 20 0.001 0.500 0.079- 36 2.75 34 2.76 22 2.76 27 2.76 24 2.76 35 2.76 28 2.77 18 2.78 17 2.78 16 2.81 5 2.82 10 2.82 21 0.500 1.000 0.079- 39 2.75 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78 22 2.78 2 2.80 15 2.81 11 2.81 22 0.250 0.251 0.079- 33 2.75 39 2.75 20 2.76 35 2.76 24 2.76 27 2.76 31 2.77 23 2.77 21 2.78 16 2.81 8 2.82 15 2.82 23 0.250 0.000 0.078- 46 2.75 39 2.75 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.80 8 2.80 4 2.81 24 0.001 0.251 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 35 2.77 23 2.77 18 2.77 29 2.78 32 2.78 8 2.81 5 2.81 6 2.82 25 0.500 0.500 0.078- 43 2.75 41 2.76 42 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78 27 2.78 3 2.80 14 2.80 7 2.81 26 0.250 0.750 0.079- 47 2.75 45 2.75 43 2.75 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.81 27 0.250 0.500 0.079- 43 2.75 34 2.76 33 2.76 20 2.76 22 2.76 28 2.76 31 2.77 26 2.78 25 2.78 16 2.81 14 2.82 12 2.82 28 0.001 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78 32 2.78 12 2.81 10 2.81 9 2.82 29 0.750 0.250 0.079- 42 2.74 44 2.75 48 2.76 32 2.77 30 2.77 18 2.78 25 2.78 24 2.78 31 2.78 6 2.81 13 2.81 7 2.81 30 0.750 0.000 0.079- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78 28 2.78 9 2.81 13 2.81 11 2.81 31 0.499 0.250 0.079- 42 2.75 37 2.75 33 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.81 13 2.82 32 1.000 0.000 0.078- 46 2.75 47 2.75 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.81 9 2.81 4 2.81 33 0.333 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 31 2.76 39 2.77 49 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.156- 35 2.75 20 2.76 33 2.76 27 2.76 28 2.77 36 2.77 43 2.77 40 2.78 47 2.78 53 2.79 55 2.79 51 2.83 35 0.085 0.334 0.157- 33 2.75 34 2.75 22 2.76 20 2.76 24 2.77 36 2.77 39 2.77 44 2.78 46 2.78 58 2.79 57 2.79 51 2.80 36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.75 31 2.75 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 2.75 19 2.75 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 0.083 0.156- 21 2.75 23 2.75 22 2.75 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.75 17 2.75 30 2.76 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.81 42 0.585 0.332 0.155- 29 2.74 31 2.75 25 2.76 37 2.76 49 2.76 48 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 27 2.75 25 2.75 26 2.75 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.333 0.156- 24 2.75 29 2.75 18 2.76 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.334 0.833 0.156- 19 2.75 26 2.75 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.80 62 2.81 46 0.084 0.083 0.156- 24 2.75 32 2.75 23 2.75 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.156- 28 2.75 26 2.75 32 2.75 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 32 2.76 30 2.76 29 2.76 42 2.77 47 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.79 52 2.80 54 2.80 49 0.420 0.415 0.234- 66 2.60 60 2.75 52 2.76 62 2.76 42 2.76 33 2.77 43 2.78 53 2.79 51 2.80 50 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 51 2.79 57 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.236- 68 2.65 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.80 33 2.82 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 62 2.76 54 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.79 51 2.80 54 0.918 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 40 2.80 51 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 64 2.77 52 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 46 2.79 51 2.79 39 2.79 50 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 2.79 44 2.79 51 2.79 36 2.80 57 2.80 59 0.918 0.165 0.235- 52 2.77 57 2.77 58 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 2.76 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 54 2.77 62 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 41 2.80 36 2.80 38 2.81 65 0.476 0.351 0.331- 69 1.00 66 1.62 67 2.21 66 0.397 0.513 0.316- 69 1.02 65 1.62 67 2.23 49 2.60 67 0.250 0.431 0.323- 70 1.01 69 1.55 68 1.58 65 2.21 66 2.23 51 2.71 68 0.086 0.510 0.321- 70 0.97 67 1.58 51 2.65 69 0.384 0.438 0.332- 65 1.00 66 1.02 67 1.55 70 0.168 0.421 0.314- 68 0.97 67 1.01 71 0.528 0.471 0.404- 72 0.285 0.598 0.429- 73 0.403 0.466 0.420- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666636160 0.666806610 0.999199030 0.416751820 0.916684270 0.999192760 0.416756910 0.666799490 0.999212640 0.166704740 0.916764440 0.999090290 0.916649610 0.416670560 0.999207820 0.916549140 0.166625940 0.999070970 0.666728220 0.416705920 0.999093570 0.166641190 0.166705100 0.999200650 0.916582330 0.917004530 0.999107710 0.916597830 0.666931760 0.999213770 0.666723670 0.916779620 0.999097970 0.166674580 0.666894700 0.999230790 0.666978070 0.166632490 0.999080910 0.416873990 0.416708660 0.999225030 0.416892720 0.166648160 0.999212030 0.166709940 0.416753830 0.999121660 0.750177830 0.749734940 0.078549560 0.750189420 0.500145260 0.078519890 0.500156510 0.749943800 0.078741390 0.000838830 0.499509640 0.079006190 0.499923020 0.999979570 0.078526610 0.249569380 0.250618930 0.078925360 0.250269430 0.000065060 0.078481960 0.000734320 0.250560810 0.078765030 0.500056540 0.500219280 0.078494330 0.250252650 0.749995210 0.078517800 0.249710340 0.499636610 0.078856290 0.000540820 0.749075480 0.078649850 0.750475690 0.249696820 0.078516560 0.750187760 0.000173950 0.078524190 0.499251300 0.250341030 0.078618820 0.999975020 0.000214000 0.078476870 0.332723870 0.333167410 0.156187190 0.084293520 0.582050870 0.156420040 0.084514450 0.333504470 0.156645570 0.833742840 0.582901270 0.155829570 0.584133620 0.083035080 0.155614680 0.584104290 0.832904610 0.155728940 0.333980280 0.082530250 0.155744950 0.834134210 0.832921200 0.155591480 0.584019870 0.582479540 0.155847080 0.584504990 0.332217380 0.155433690 0.333886690 0.583148460 0.155656040 0.834242460 0.332580380 0.155608480 0.333638500 0.832873180 0.155783180 0.083525780 0.083110190 0.155573590 0.083349010 0.833189210 0.155528420 0.833929890 0.082833030 0.155951250 0.419931420 0.415293400 0.233521920 0.419640890 0.163198930 0.234456120 0.168155410 0.414595540 0.236378230 0.668260430 0.165128190 0.235130420 0.167873870 0.667197890 0.234457340 0.917655670 0.915672030 0.234867870 0.916074840 0.666904220 0.234662400 0.668001140 0.915243370 0.234759640 0.168041830 0.163326020 0.234519930 0.915843670 0.415641130 0.234639110 0.917610760 0.165299490 0.234861150 0.668016330 0.415400150 0.234936680 0.418096660 0.914711110 0.234801470 0.418013590 0.665553040 0.235306590 0.167809580 0.915277940 0.234738920 0.667310690 0.665603000 0.234889550 0.476491890 0.350567050 0.330971040 0.396545080 0.513491920 0.316247190 0.250384240 0.431031380 0.323047900 0.085785270 0.509689980 0.321053470 0.384407690 0.438251300 0.332024500 0.167886240 0.420658240 0.313952580 0.528024300 0.470961420 0.404413530 0.284570560 0.598442490 0.429422140 0.403248050 0.465707200 0.419849240 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 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) 0.66663616 0.66680661 0.99919903 0.41675182 0.91668427 0.99919276 0.41675691 0.66679949 0.99921264 0.16670474 0.91676444 0.99909029 0.91664961 0.41667056 0.99920782 0.91654914 0.16662594 0.99907097 0.66672822 0.41670592 0.99909357 0.16664119 0.16670510 0.99920065 0.91658233 0.91700453 0.99910771 0.91659783 0.66693176 0.99921377 0.66672367 0.91677962 0.99909797 0.16667458 0.66689470 0.99923079 0.66697807 0.16663249 0.99908091 0.41687399 0.41670866 0.99922503 0.41689272 0.16664816 0.99921203 0.16670994 0.41675383 0.99912166 0.75017783 0.74973494 0.07854956 0.75018942 0.50014526 0.07851989 0.50015651 0.74994380 0.07874139 0.00083883 0.49950964 0.07900619 0.49992302 0.99997957 0.07852661 0.24956938 0.25061893 0.07892536 0.25026943 0.00006506 0.07848196 0.00073432 0.25056081 0.07876503 0.50005654 0.50021928 0.07849433 0.25025265 0.74999521 0.07851780 0.24971034 0.49963661 0.07885629 0.00054082 0.74907548 0.07864985 0.75047569 0.24969682 0.07851656 0.75018776 0.00017395 0.07852419 0.49925130 0.25034103 0.07861882 0.99997502 0.00021400 0.07847687 0.33272387 0.33316741 0.15618719 0.08429352 0.58205087 0.15642004 0.08451445 0.33350447 0.15664557 0.83374284 0.58290127 0.15582957 0.58413362 0.08303508 0.15561468 0.58410429 0.83290461 0.15572894 0.33398028 0.08253025 0.15574495 0.83413421 0.83292120 0.15559148 0.58401987 0.58247954 0.15584708 0.58450499 0.33221738 0.15543369 0.33388669 0.58314846 0.15565604 0.83424246 0.33258038 0.15560848 0.33363850 0.83287318 0.15578318 0.08352578 0.08311019 0.15557359 0.08334901 0.83318921 0.15552842 0.83392989 0.08283303 0.15595125 0.41993142 0.41529340 0.23352192 0.41964089 0.16319893 0.23445612 0.16815541 0.41459554 0.23637823 0.66826043 0.16512819 0.23513042 0.16787387 0.66719789 0.23445734 0.91765567 0.91567203 0.23486787 0.91607484 0.66690422 0.23466240 0.66800114 0.91524337 0.23475964 0.16804183 0.16332602 0.23451993 0.91584367 0.41564113 0.23463911 0.91761076 0.16529949 0.23486115 0.66801633 0.41540015 0.23493668 0.41809666 0.91471111 0.23480147 0.41801359 0.66555304 0.23530659 0.16780958 0.91527794 0.23473892 0.66731069 0.66560300 0.23488955 0.47649189 0.35056705 0.33097104 0.39654508 0.51349192 0.31624719 0.25038424 0.43103138 0.32304790 0.08578527 0.50968998 0.32105347 0.38440769 0.43825130 0.33202450 0.16788624 0.42065824 0.31395258 0.52802430 0.47096142 0.40441353 0.28457056 0.59844249 0.42942214 0.40324805 0.46570720 0.41984924 position of ions in cartesian coordinates (Angst): 11.08733753 6.40236836 29.02913990 9.70207916 8.80157797 29.02895774 8.31691181 6.40230000 29.02953530 6.93027661 8.80234773 29.02598074 12.47259496 4.00067782 29.02939527 11.08537122 1.59986513 29.02541945 9.70193752 4.00101733 29.02607603 2.77165559 1.60062519 29.02918697 15.24542538 8.80465296 29.02648684 13.85933133 6.40357000 29.02956813 12.47402063 8.80249348 29.02620386 5.54480182 6.40321416 29.03006261 8.31843803 1.59992802 29.02570823 6.93184385 4.00104363 29.02989526 5.54585363 1.60007848 29.02951758 4.15855045 4.00147734 29.02689212 12.47326472 7.19860780 2.28205402 11.08980531 4.80216324 2.28119204 9.70246116 7.20061317 2.28762715 2.77830673 4.79606031 2.29532023 11.08593326 9.60134088 2.28138727 4.15624426 2.40632694 2.29297192 2.77507280 0.00062468 2.28009008 1.39711265 2.40576890 2.28831395 8.31701741 4.80287395 2.28044946 6.93208704 7.20110679 2.28113132 5.53822413 4.79727942 2.29096527 4.15845848 7.19227597 2.28496769 9.70463075 2.39747327 2.28109529 8.31822095 0.00167019 2.28131696 6.92290221 2.40365867 2.28406619 11.08780934 0.00205473 2.27994220 5.53577315 3.19891923 4.53761428 4.16112372 5.58858299 4.54437914 2.78576861 3.20215552 4.55093133 12.47490752 5.59674813 4.52722456 6.93653184 0.79726440 4.52098149 11.09307090 7.99716446 4.52430102 4.16030828 0.79241725 4.52476614 13.86521958 7.99732375 4.52030747 9.70391609 5.59269888 4.52773327 8.32197880 3.18979748 4.51572329 6.93442266 5.59912154 4.52218309 11.09280543 3.19328284 4.52080136 8.31600750 7.99686269 4.52587682 1.38675915 0.79798557 4.51978772 5.54282486 7.99989706 4.51847543 9.70487805 0.79532441 4.53075966 6.95789585 3.98745496 6.78437457 5.55720169 1.56696057 6.81151533 4.16261186 3.98075443 6.86735726 8.32431642 1.58548443 6.83110537 5.55977894 6.40612525 6.81155077 15.24993874 8.79185891 6.82347766 13.85338033 6.40330557 6.81750826 12.47966768 8.78774312 6.82033332 2.76845259 1.56818083 6.81336916 12.45795299 3.99079371 6.81683163 11.08978818 1.58712918 6.82328243 9.70898020 3.98847993 6.82547675 9.70605115 8.78263260 6.82154858 8.32393486 6.39033217 6.83622353 6.93428552 8.78807504 6.81973135 11.08814383 6.39081186 6.82410751 7.22616884 3.36598252 9.61550636 7.24297242 4.93031169 9.18774303 5.16538593 4.13856376 9.38532004 3.77653362 4.89380722 9.32737705 6.69131378 4.20788609 9.64611191 4.19323587 4.03896567 9.12107908 8.46490369 4.52195352 11.74918769 6.47244135 5.74596773 12.47574808 7.05239537 4.47150493 12.19763226 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4765 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4213581E+04 (-0.2537918E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14399.749063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211531 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399785.50885941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.45744398 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00321650 eigenvalues EBANDS = 2459.17082040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4213.58101762 eV energy without entropy = 4213.57780112 energy(sigma->0) = 4213.57994545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4319571E+04 (-0.3922942E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14399.749063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211531 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399785.50885941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.45744398 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00084077 eigenvalues EBANDS = -1860.39583645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.98969650 eV energy without entropy = -105.98885574 energy(sigma->0) = -105.98941625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3214586E+03 (-0.3005118E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14399.749063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211531 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399785.50885941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.45744398 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01329405 eigenvalues EBANDS = -2181.86854114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.44826639 eV energy without entropy = -427.46156043 energy(sigma->0) = -427.45269774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.8446560E+01 (-0.8348206E+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 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14399.749063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211531 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399785.50885941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.45744398 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01531716 eigenvalues EBANDS = -2190.31712396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.89482610 eV energy without entropy = -435.91014325 energy(sigma->0) = -435.89993181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.2996398E+00 (-0.2988958E+00) number of electron 674.0000013 magnetization 69.8794912 augmentation part 188.3633740 magnetization 53.6140906 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14399.749063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99671E+01 rms(broyden)= 0.99667E+01 rms(prec ) = 0.10042E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211531 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399785.50885941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.45744398 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01525247 eigenvalues EBANDS = -2190.61669912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.19446594 eV energy without entropy = -436.20971841 energy(sigma->0) = -436.19955010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.5000352E+02 (-0.1102506E+02) number of electron 674.0000014 magnetization 67.0597245 augmentation part 199.3031257 magnetization 48.8285838 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.670889 electrons x Angstroem Tr[quadrupol] -14385.108874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013168 eV added-field ion interaction 10.148867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71271E+01 rms(broyden)= 0.71265E+01 rms(prec ) = 0.74883E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9275 0.9275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.78788146 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -398927.14107653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.59420642 PAW double counting = 52077.85465573 -50369.85452498 entropy T*S EENTRO = -0.00169561 eigenvalues EBANDS = -2924.38474942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.19094579 eV energy without entropy = -386.18925018 energy(sigma->0) = -386.19038059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10670 total energy-change (2. order) :-0.2627390E+03 (-0.2740243E+02) number of electron 674.0000013 magnetization 65.3303823 augmentation part 185.8753079 magnetization 44.8768621 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.032420 electrons x Angstroem Tr[quadrupol] -14409.546663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.740904 eV added-field ion interaction -106.157643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12362E+02 rms(broyden)= 0.12362E+02 rms(prec ) = 0.16049E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6887 1.1543 0.2230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.75363537 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399872.23532311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31853474 PAW double counting = 56372.64911625 -54700.79198985 entropy T*S EENTRO = -0.00185165 eigenvalues EBANDS = -2076.57647409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.92999521 eV energy without entropy = -648.92814355 energy(sigma->0) = -648.92937799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) : 0.1207423E+03 (-0.1217338E+02) number of electron 674.0000015 magnetization 62.7123336 augmentation part 196.5403685 magnetization 50.0645941 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.614233 electrons x Angstroem Tr[quadrupol] -14409.027369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.382156 eV added-field ion interaction 130.159138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94062E+01 rms(broyden)= 0.94059E+01 rms(prec ) = 0.11323E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6919 1.5306 0.3897 0.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1483.42916421 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399493.71274970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.91198327 PAW double counting = 58618.87439785 -56974.06539290 entropy T*S EENTRO = 0.00265321 eigenvalues EBANDS = -2544.58207282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.18765975 eV energy without entropy = -528.19031295 energy(sigma->0) = -528.18854415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10250 total energy-change (2. order) : 0.1416499E+03 (-0.6650597E+01) number of electron 674.0000014 magnetization 60.4353764 augmentation part 202.6727493 magnetization 47.6219639 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.751714 electrons x Angstroem Tr[quadrupol] -14384.851793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016532 eV added-field ion interaction 27.071424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40889E+01 rms(broyden)= 0.40887E+01 rms(prec ) = 0.48263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7491 1.8821 0.5706 0.4113 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.70707528 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -398849.30129033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.63082845 PAW double counting = 61313.87631180 -59698.65893193 entropy T*S EENTRO = -0.00977983 eigenvalues EBANDS = -2918.73637411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.53780353 eV energy without entropy = -386.52802371 energy(sigma->0) = -386.53454359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10135 total energy-change (2. order) : 0.2478455E+01 (-0.3222496E+01) number of electron 674.0000014 magnetization 58.8519997 augmentation part 201.0026052 magnetization 44.2624750 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.871451 electrons x Angstroem Tr[quadrupol] -14393.091994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022217 eV added-field ion interaction -33.983612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36908E+01 rms(broyden)= 0.36901E+01 rms(prec ) = 0.48738E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7144 2.0334 0.6658 0.3684 0.3684 0.1358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.64635271 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399155.31378431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.43223609 PAW double counting = 61790.49149510 -60168.93209051 entropy T*S EENTRO = 0.00157599 eigenvalues EBANDS = -2558.33949049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.05934829 eV energy without entropy = -384.06092428 energy(sigma->0) = -384.05987362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) :-0.1349449E+02 (-0.1780887E+01) number of electron 674.0000015 magnetization 57.2046526 augmentation part 200.5632860 magnetization 42.3631084 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 1.242439 electrons x Angstroem Tr[quadrupol] -14400.631995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.045160 eV added-field ion interaction 48.450842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47646E+01 rms(broyden)= 0.47641E+01 rms(prec ) = 0.65040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6958 2.2513 0.7613 0.4226 0.4226 0.1446 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.05786396 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399283.14467881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.02181795 PAW double counting = 62197.78842116 -60577.71925059 entropy T*S EENTRO = 0.01136631 eigenvalues EBANDS = -2526.52373689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.55383977 eV energy without entropy = -397.56520609 energy(sigma->0) = -397.55762854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9905 total energy-change (2. order) : 0.1836418E+02 (-0.6410358E+00) number of electron 674.0000014 magnetization 56.4697716 augmentation part 200.7886365 magnetization 42.3361813 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.271506 electrons x Angstroem Tr[quadrupol] -14394.308314 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047298 eV added-field ion interaction 41.996944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28957E+01 rms(broyden)= 0.28956E+01 rms(prec ) = 0.35360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6402 1.9698 0.7596 0.7596 0.3214 0.3214 0.1401 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.60182841 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399183.85976039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.28963309 PAW double counting = 62771.62816623 -61158.33639802 entropy T*S EENTRO = 0.01175119 eigenvalues EBANDS = -2593.47923608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.18965843 eV energy without entropy = -379.20140962 energy(sigma->0) = -379.19357549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9970 total energy-change (2. order) : 0.3994093E+01 (-0.2231667E+00) number of electron 674.0000014 magnetization 55.7113759 augmentation part 200.9894115 magnetization 39.5935814 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.047503 electrons x Angstroem Tr[quadrupol] -14392.968041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032101 eV added-field ion interaction 25.222182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19048E+01 rms(broyden)= 0.19048E+01 rms(prec ) = 0.24146E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5917 1.9713 0.7286 0.7286 0.3346 0.3346 0.3132 0.1420 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.84226341 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399168.62590688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.75529247 PAW double counting = 62159.69658984 -60539.79302358 entropy T*S EENTRO = -0.00502314 eigenvalues EBANDS = -2595.02011443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.19556518 eV energy without entropy = -375.19054203 energy(sigma->0) = -375.19389080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.1490084E+01 (-0.1344797E+00) number of electron 674.0000014 magnetization 54.0237483 augmentation part 200.9518239 magnetization 38.4804718 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.840973 electrons x Angstroem Tr[quadrupol] -14391.709796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020691 eV added-field ion interaction 22.758437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11915E+01 rms(broyden)= 0.11915E+01 rms(prec ) = 0.12810E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5976 2.0113 0.7513 0.7513 0.3772 0.3772 0.4319 0.3442 0.1411 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.38992863 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399148.12399463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.00815826 PAW double counting = 62101.73062553 -60480.88420105 entropy T*S EENTRO = -0.00990873 eigenvalues EBANDS = -2612.75061455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.68564939 eV energy without entropy = -376.67574066 energy(sigma->0) = -376.68234648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.5219528E+01 (-0.1193098E+00) number of electron 674.0000014 magnetization 51.8138155 augmentation part 200.9924008 magnetization 35.9311594 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.623673 electrons x Angstroem Tr[quadrupol] -14390.800513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011379 eV added-field ion interaction 18.738666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15548E+01 rms(broyden)= 0.15547E+01 rms(prec ) = 0.19160E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6188 1.9560 0.8511 0.8511 0.6380 0.6380 0.3481 0.3481 0.1411 0.1971 0.2193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.37946899 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399143.87264543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.70555386 PAW double counting = 62228.78478157 -60609.13830971 entropy T*S EENTRO = -0.00251492 eigenvalues EBANDS = -2613.71586843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.90517692 eV energy without entropy = -381.90266200 energy(sigma->0) = -381.90433861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10584 total energy-change (2. order) :-0.3133802E+01 (-0.9947886E-01) number of electron 674.0000014 magnetization 50.2071239 augmentation part 200.5655722 magnetization 35.0965256 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.486801 electrons x Angstroem Tr[quadrupol] -14392.909637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006933 eV added-field ion interaction 11.721392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16855E+01 rms(broyden)= 0.16855E+01 rms(prec ) = 0.21547E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6274 1.5920 1.5920 0.6855 0.6855 0.7578 0.3356 0.3356 0.3639 0.1411 0.1904 0.2213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.36664171 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399223.60078708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.50216505 PAW double counting = 62262.02289799 -60641.90155755 entropy T*S EENTRO = -0.01205260 eigenvalues EBANDS = -2529.37064341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.03897874 eV energy without entropy = -385.02692615 energy(sigma->0) = -385.03496121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) :-0.1449883E+01 (-0.6795793E-01) number of electron 674.0000014 magnetization 47.3091881 augmentation part 200.3281362 magnetization 31.8060650 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.328030 electrons x Angstroem Tr[quadrupol] -14395.290673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003148 eV added-field ion interaction 9.855877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13606E+01 rms(broyden)= 0.13605E+01 rms(prec ) = 0.17741E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6622 1.8022 1.8022 0.8709 0.6818 0.6818 0.6342 0.3431 0.3431 0.1411 0.2518 0.1951 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.50491141 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399291.16320688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35044984 PAW double counting = 62171.61490712 -60550.11830221 entropy T*S EENTRO = -0.00788094 eigenvalues EBANDS = -2461.62409730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.48886182 eV energy without entropy = -386.48098089 energy(sigma->0) = -386.48623484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11349 total energy-change (2. order) :-0.3592845E+01 (-0.1193008E+00) number of electron 674.0000014 magnetization 44.5939036 augmentation part 200.1597111 magnetization 29.8344968 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.234084 electrons x Angstroem Tr[quadrupol] -14398.491152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001603 eV added-field ion interaction 6.334776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90271E+00 rms(broyden)= 0.90266E+00 rms(prec ) = 0.10380E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6716 1.9533 1.9533 1.0627 0.6627 0.6627 0.6393 0.3473 0.3473 0.3130 0.1411 0.2626 0.1926 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.98535568 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399366.45940993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.11135225 PAW double counting = 62185.84991841 -60564.75757790 entropy T*S EENTRO = -0.00909914 eigenvalues EBANDS = -2382.75660340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.08170688 eV energy without entropy = -390.07260774 energy(sigma->0) = -390.07867383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11124 total energy-change (2. order) :-0.3683050E+01 (-0.9121805E-01) number of electron 674.0000014 magnetization 41.1754932 augmentation part 200.2461295 magnetization 27.2472088 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.188192 electrons x Angstroem Tr[quadrupol] -14400.117959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001036 eV added-field ion interaction 8.461840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61955E+00 rms(broyden)= 0.61953E+00 rms(prec ) = 0.64923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7025 2.1360 2.1360 1.0773 0.7000 0.7000 0.8022 0.3484 0.3484 0.4486 0.3671 0.1411 0.2407 0.1934 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.11298677 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399392.36569432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.18120614 PAW double counting = 62169.66267827 -60549.27771462 entropy T*S EENTRO = -0.01974378 eigenvalues EBANDS = -2359.01283236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.76475676 eV energy without entropy = -393.74501298 energy(sigma->0) = -393.75817550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11551 total energy-change (2. order) :-0.4093187E+01 (-0.1228923E+00) number of electron 674.0000014 magnetization 38.9371338 augmentation part 200.3617128 magnetization 26.3016996 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.129553 electrons x Angstroem Tr[quadrupol] -14400.676346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000491 eV added-field ion interaction 6.598292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68006E+00 rms(broyden)= 0.68005E+00 rms(prec ) = 0.75105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6989 2.2189 2.2189 0.9422 0.9422 0.7447 0.7447 0.4665 0.4665 0.3442 0.3442 0.1411 0.2806 0.2418 0.1909 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.24998340 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399394.54889217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.55871718 PAW double counting = 62094.77789581 -60474.57003069 entropy T*S EENTRO = -0.02258245 eigenvalues EBANDS = -2356.25739241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.85794419 eV energy without entropy = -397.83536174 energy(sigma->0) = -397.85041671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11083 total energy-change (2. order) :-0.2181890E+01 (-0.6213691E-01) number of electron 674.0000014 magnetization 34.9182109 augmentation part 200.3979326 magnetization 23.1593119 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.074409 electrons x Angstroem Tr[quadrupol] -14400.959118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction 4.011726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74349E+00 rms(broyden)= 0.74349E+00 rms(prec ) = 0.87349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7218 2.3929 2.3929 0.8276 0.8276 0.8338 0.8338 0.7157 0.7157 0.3442 0.3442 0.1411 0.3140 0.1943 0.1943 0.2486 0.2287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66374611 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399396.65973770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.30795227 PAW double counting = 62028.03279448 -60407.53611249 entropy T*S EENTRO = -0.02144599 eigenvalues EBANDS = -2352.78138771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.03983389 eV energy without entropy = -400.01838790 energy(sigma->0) = -400.03268523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12171 total energy-change (2. order) :-0.3144899E+01 (-0.1403083E+00) number of electron 674.0000014 magnetization 29.1577143 augmentation part 200.3402859 magnetization 18.9685832 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.016966 electrons x Angstroem Tr[quadrupol] -14401.952072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.813484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79162E+00 rms(broyden)= 0.79161E+00 rms(prec ) = 0.94113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8072 3.6007 2.3059 1.2903 1.2903 0.6776 0.6776 0.7429 0.7429 0.3457 0.3457 0.4215 0.3046 0.1411 0.2448 0.1907 0.2000 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46565797 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399414.57427697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.41679440 PAW double counting = 61924.84080051 -60303.72383432 entropy T*S EENTRO = -0.00953678 eigenvalues EBANDS = -2333.55469471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.18473276 eV energy without entropy = -403.17519598 energy(sigma->0) = -403.18155383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12735 total energy-change (2. order) :-0.3400987E+01 (-0.2049612E+00) number of electron 674.0000014 magnetization 24.2120615 augmentation part 200.1811915 magnetization 16.0231756 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.116767 electrons x Angstroem Tr[quadrupol] -14403.715933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000399 eV added-field ion interaction -5.250289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81736E+00 rms(broyden)= 0.81735E+00 rms(prec ) = 0.10072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9291 5.8749 2.2159 1.4153 1.4153 0.6973 0.6973 0.7689 0.7689 0.5538 0.3459 0.3459 0.3600 0.1411 0.2981 0.2425 0.1931 0.1931 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.40149473 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399448.71088781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.28031859 PAW double counting = 61789.46701095 -60167.49492441 entropy T*S EENTRO = -0.00908699 eigenvalues EBANDS = -2295.47400187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.58571967 eV energy without entropy = -406.57663268 energy(sigma->0) = -406.58269067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12190 total energy-change (2. order) :-0.2379957E+01 (-0.1224548E+00) number of electron 674.0000014 magnetization 21.3367444 augmentation part 200.0175415 magnetization 15.3985362 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.258884 electrons x Angstroem Tr[quadrupol] -14405.975838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001961 eV added-field ion interaction -11.640398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70654E+00 rms(broyden)= 0.70652E+00 rms(prec ) = 0.82551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 6.6084 2.2575 1.4631 1.4631 0.7036 0.7036 0.7930 0.7930 0.5284 0.3459 0.3459 0.3852 0.3071 0.1411 0.2451 0.2123 0.1955 0.1955 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.00982386 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399489.78348452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.36517754 PAW double counting = 61709.93606714 -60087.72506487 entropy T*S EENTRO = -0.02207728 eigenvalues EBANDS = -2248.70047565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.96567665 eV energy without entropy = -408.94359937 energy(sigma->0) = -408.95831756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11161 total energy-change (2. order) :-0.1845071E+01 (-0.3180638E-01) number of electron 674.0000014 magnetization 21.0794054 augmentation part 199.9487070 magnetization 16.4644617 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.363162 electrons x Angstroem Tr[quadrupol] -14407.304208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003858 eV added-field ion interaction -16.329160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61288E+00 rms(broyden)= 0.61288E+00 rms(prec ) = 0.68611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 6.6126 2.2583 1.4637 1.4637 0.7036 0.7036 0.7932 0.7932 0.5277 0.3459 0.3459 0.3848 0.3071 0.1411 0.2451 0.2111 0.1955 0.1955 0.1860 0.0071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.31916401 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399511.11750795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63465144 PAW double counting = 61650.09100942 -60027.61643009 entropy T*S EENTRO = -0.02433869 eigenvalues EBANDS = -2223.05165260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81074733 eV energy without entropy = -410.78640864 energy(sigma->0) = -410.80263443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10941 total energy-change (2. order) :-0.5941660E+00 (-0.2547677E-02) number of electron 674.0000014 magnetization 20.5347114 augmentation part 199.9442228 magnetization 16.0384585 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.373751 electrons x Angstroem Tr[quadrupol] -14407.417333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004087 eV added-field ion interaction -16.805296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60851E+00 rms(broyden)= 0.60851E+00 rms(prec ) = 0.68102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8786 6.6984 2.2656 1.4694 1.4694 0.7036 0.7036 0.7957 0.7957 0.5305 0.3459 0.3459 0.3778 0.2345 0.2345 0.3045 0.1411 0.2443 0.2120 0.1951 0.1951 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.84279973 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399512.56998887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.05405731 PAW double counting = 61644.58911025 -60022.08851801 entropy T*S EENTRO = -0.02408807 eigenvalues EBANDS = -2221.16264278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40491330 eV energy without entropy = -411.38082522 energy(sigma->0) = -411.39688394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10400 total energy-change (2. order) :-0.2866274E+00 (-0.1314503E-02) number of electron 674.0000014 magnetization 17.4814386 augmentation part 199.9375341 magnetization 13.2382589 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.389218 electrons x Angstroem Tr[quadrupol] -14407.628461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004432 eV added-field ion interaction -17.500742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60522E+00 rms(broyden)= 0.60522E+00 rms(prec ) = 0.67160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 6.9555 2.2797 1.4811 1.4811 0.6993 0.6993 0.7915 0.7915 0.5660 0.5660 0.5492 0.3459 0.3459 0.3780 0.3049 0.1411 0.2452 0.2261 0.1952 0.1952 0.1893 0.1594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.14700813 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399515.09778093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.78020847 PAW double counting = 61634.69039694 -60012.14685480 entropy T*S EENTRO = -0.02354403 eigenvalues EBANDS = -2217.99533160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.69154067 eV energy without entropy = -411.66799665 energy(sigma->0) = -411.68369266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13394 total energy-change (2. order) :-0.1082688E+01 (-0.1462429E-01) number of electron 674.0000014 magnetization 14.4845783 augmentation part 199.9316234 magnetization 11.5008807 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.449729 electrons x Angstroem Tr[quadrupol] -14408.537935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005917 eV added-field ion interaction -20.221558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57885E+00 rms(broyden)= 0.57885E+00 rms(prec ) = 0.62447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9161 7.3479 2.2828 1.5146 1.5146 0.9360 0.9360 0.6980 0.6980 0.7818 0.7818 0.5426 0.3459 0.3459 0.3910 0.3062 0.1411 0.2561 0.2561 0.2452 0.1959 0.1929 0.1929 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.42470683 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399523.32742812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.74103373 PAW double counting = 61583.45838413 -59960.72692758 entropy T*S EENTRO = -0.01501011 eigenvalues EBANDS = -2207.28334485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.77422884 eV energy without entropy = -412.75921873 energy(sigma->0) = -412.76922547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12624 total energy-change (2. order) :-0.1013624E+01 (-0.9639523E-02) number of electron 674.0000014 magnetization 8.9923480 augmentation part 199.9195506 magnetization 6.8710601 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.491085 electrons x Angstroem Tr[quadrupol] -14409.163819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007055 eV added-field ion interaction -22.081062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53030E+00 rms(broyden)= 0.53030E+00 rms(prec ) = 0.57686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1218 11.0183 2.0589 2.0589 1.9614 1.2077 1.2077 0.7062 0.7062 0.7750 0.7750 0.6205 0.6205 0.4890 0.3458 0.3458 0.3543 0.3026 0.1411 0.2444 0.2407 0.1942 0.1942 0.1922 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.56406530 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399526.79122062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.78039133 PAW double counting = 61560.71003810 -59937.94300434 entropy T*S EENTRO = 0.00127575 eigenvalues EBANDS = -2202.06375578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.78785313 eV energy without entropy = -413.78912888 energy(sigma->0) = -413.78827838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14151 total energy-change (2. order) :-0.8580004E+00 (-0.1799669E-01) number of electron 674.0000014 magnetization 5.9316422 augmentation part 199.9498112 magnetization 4.5991713 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.535929 electrons x Angstroem Tr[quadrupol] -14409.919876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008403 eV added-field ion interaction -22.498409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48712E+00 rms(broyden)= 0.48711E+00 rms(prec ) = 0.54083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1945 13.4766 2.2651 2.2651 1.7906 1.0833 1.0833 0.7074 0.7074 0.8398 0.8398 0.7076 0.6440 0.4959 0.3458 0.3458 0.3574 0.3023 0.1411 0.2448 0.2448 0.2331 0.1921 0.1942 0.1942 0.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.14537036 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399519.29872508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87117396 PAW double counting = 61579.45788224 -59957.17215523 entropy T*S EENTRO = 0.00698086 eigenvalues EBANDS = -2208.61073776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64585351 eV energy without entropy = -414.65283438 energy(sigma->0) = -414.64818047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13193 total energy-change (2. order) :-0.1146204E+00 (-0.8833708E-02) number of electron 674.0000014 magnetization 4.8474005 augmentation part 199.9952184 magnetization 4.0743860 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.528351 electrons x Angstroem Tr[quadrupol] -14410.526779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008167 eV added-field ion interaction -19.027479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36202E+00 rms(broyden)= 0.36201E+00 rms(prec ) = 0.39759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 15.2108 2.2465 2.2465 1.8224 1.1019 1.1019 0.9432 0.9432 0.7072 0.7072 0.6706 0.6706 0.4803 0.4803 0.3458 0.3458 0.3461 0.3018 0.1411 0.2436 0.2401 0.1942 0.1942 0.1920 0.1829 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.61653652 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399510.90473808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51704043 PAW double counting = 61620.62102751 -59998.96861988 entropy T*S EENTRO = 0.00272048 eigenvalues EBANDS = -2219.59879805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76047393 eV energy without entropy = -414.76319441 energy(sigma->0) = -414.76138076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12207 total energy-change (2. order) :-0.4559970E+00 (-0.5637185E-02) number of electron 674.0000014 magnetization 2.8213056 augmentation part 200.0005309 magnetization 2.2454952 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.539910 electrons x Angstroem Tr[quadrupol] -14410.618167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008528 eV added-field ion interaction -19.443738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31146E+00 rms(broyden)= 0.31146E+00 rms(prec ) = 0.35896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 17.4408 2.2395 2.2395 1.9577 1.2571 1.2571 1.0377 1.0377 0.7060 0.7060 0.7057 0.7057 0.5134 0.5134 0.3458 0.3458 0.3555 0.3073 0.3073 0.1411 0.2439 0.2400 0.1942 0.1942 0.1922 0.1613 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.19991620 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399504.44438029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95093628 PAW double counting = 61627.94534955 -60006.43123704 entropy T*S EENTRO = 0.00834608 eigenvalues EBANDS = -2225.39975882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21647091 eV energy without entropy = -415.22481699 energy(sigma->0) = -415.21925293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12351 total energy-change (2. order) :-0.4618203E+00 (-0.6794861E-02) number of electron 674.0000014 magnetization 2.3932931 augmentation part 200.0042729 magnetization 2.1506738 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.575459 electrons x Angstroem Tr[quadrupol] -14410.538349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009688 eV added-field ion interaction -20.723960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29874E+00 rms(broyden)= 0.29874E+00 rms(prec ) = 0.35384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 19.0471 2.4200 2.4200 1.9437 1.3562 1.3562 1.0780 1.0780 0.7069 0.7069 0.7754 0.7754 0.5615 0.5615 0.4678 0.3458 0.3458 0.3578 0.3027 0.1411 0.2795 0.2436 0.2385 0.1923 0.1942 0.1942 0.1610 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.91853467 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399488.63487121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34520296 PAW double counting = 61616.06467738 -59994.41030707 entropy T*S EENTRO = 0.00436332 eigenvalues EBANDS = -2239.92024835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67829117 eV energy without entropy = -415.68265449 energy(sigma->0) = -415.67974561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11936 total energy-change (2. order) :-0.3436501E+00 (-0.4886712E-02) number of electron 674.0000014 magnetization 2.3895491 augmentation part 200.0047757 magnetization 2.1945435 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.567627 electrons x Angstroem Tr[quadrupol] -14409.281798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009426 eV added-field ion interaction -35.684243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26901E+00 rms(broyden)= 0.26901E+00 rms(prec ) = 0.31518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 20.1523 2.5106 2.5106 1.8459 1.3383 1.3383 1.2170 1.2170 0.7071 0.7071 0.8259 0.8259 0.6157 0.5183 0.5183 0.3458 0.3458 0.3593 0.3287 0.2983 0.1411 0.2494 0.2402 0.2402 0.1923 0.1942 0.1942 0.1610 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.95851328 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399469.91102517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88169762 PAW double counting = 61642.41709230 -60020.88253838 entropy T*S EENTRO = 0.00537418 eigenvalues EBANDS = -2243.44541226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02194129 eV energy without entropy = -416.02731547 energy(sigma->0) = -416.02373269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.4698601E+00 (-0.2981676E-02) number of electron 674.0000014 magnetization 2.2186237 augmentation part 200.0288715 magnetization 1.9918115 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.527141 electrons x Angstroem Tr[quadrupol] -14409.033730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008129 eV added-field ion interaction -22.129505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21677E+00 rms(broyden)= 0.21677E+00 rms(prec ) = 0.25458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 21.1158 2.4533 2.4533 1.6173 1.6173 1.6190 1.1695 1.1695 0.8560 0.8560 0.7071 0.7071 0.5892 0.5462 0.5462 0.3458 0.3458 0.4125 0.3607 0.2980 0.1411 0.2822 0.2422 0.2422 0.1923 0.1942 0.1942 0.2051 0.1610 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.51454746 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399446.30790904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.26567280 PAW double counting = 61666.05948722 -60044.68121832 entropy T*S EENTRO = 0.00471822 eigenvalues EBANDS = -2280.30145683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49180135 eV energy without entropy = -416.49651957 energy(sigma->0) = -416.49337409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10631 total energy-change (2. order) :-0.2748013E+00 (-0.1232213E-02) number of electron 674.0000014 magnetization 1.7188283 augmentation part 200.0554856 magnetization 1.5126906 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.498875 electrons x Angstroem Tr[quadrupol] -14408.736596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007281 eV added-field ion interaction -16.477473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17623E+00 rms(broyden)= 0.17623E+00 rms(prec ) = 0.20854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 22.2273 2.1435 2.1435 2.1636 2.1636 1.3128 1.1629 1.1629 0.9405 0.9405 0.7066 0.7066 0.6327 0.6327 0.5047 0.5047 0.3458 0.3458 0.3619 0.3232 0.3008 0.1411 0.2568 0.2429 0.2382 0.1942 0.1942 0.1922 0.1610 0.1694 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.16742795 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399430.06940307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89226346 PAW double counting = 61675.18687362 -60053.90380721 entropy T*S EENTRO = 0.00385823 eigenvalues EBANDS = -2301.99817272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76660262 eV energy without entropy = -416.77046085 energy(sigma->0) = -416.76788869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10843 total energy-change (2. order) :-0.1474393E+00 (-0.1182227E-02) number of electron 674.0000014 magnetization 1.6741269 augmentation part 200.0939930 magnetization 1.5607809 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.452731 electrons x Angstroem Tr[quadrupol] -14407.570461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005996 eV added-field ion interaction -24.408901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15634E+00 rms(broyden)= 0.15633E+00 rms(prec ) = 0.19455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 22.5001 2.3909 2.3909 2.0953 2.0953 1.3234 1.1750 1.1750 1.0111 1.0111 0.7063 0.7063 0.6856 0.6856 0.5119 0.5119 0.3458 0.3458 0.4396 0.3572 0.3030 0.2969 0.1411 0.2468 0.2440 0.2386 0.1923 0.1942 0.1942 0.1610 0.1690 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.23728481 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399407.55535450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61424861 PAW double counting = 61685.57042880 -60064.42341020 entropy T*S EENTRO = 0.00277082 eigenvalues EBANDS = -2316.31436742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91404194 eV energy without entropy = -416.91681277 energy(sigma->0) = -416.91496555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.5909753E-01 (-0.9284433E-03) number of electron 674.0000014 magnetization 1.7986185 augmentation part 200.1118793 magnetization 1.6687450 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.410622 electrons x Angstroem Tr[quadrupol] -14407.108408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004933 eV added-field ion interaction -13.562553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12310E+00 rms(broyden)= 0.12310E+00 rms(prec ) = 0.15054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 22.6042 2.5713 2.5713 2.0547 2.0547 1.3663 1.2001 1.2001 1.0563 1.0563 0.7064 0.7064 0.7436 0.7436 0.5134 0.5134 0.5014 0.3458 0.3458 0.3619 0.3354 0.3091 0.2911 0.1411 0.2463 0.2439 0.2385 0.1923 0.1942 0.1942 0.1610 0.1690 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.08469623 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399383.42397806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46390404 PAW double counting = 61696.42682248 -60075.32804574 entropy T*S EENTRO = 0.00201270 eigenvalues EBANDS = -2351.15290826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97313947 eV energy without entropy = -416.97515217 energy(sigma->0) = -416.97381037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11233 total energy-change (2. order) :-0.9139345E-01 (-0.9520433E-03) number of electron 674.0000014 magnetization 1.5537485 augmentation part 200.1232047 magnetization 1.3731011 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.343795 electrons x Angstroem Tr[quadrupol] -14405.755386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003458 eV added-field ion interaction -16.484124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10546E+00 rms(broyden)= 0.10546E+00 rms(prec ) = 0.12824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 22.9167 2.7019 2.7019 2.0563 2.0563 1.4494 1.2082 1.2082 1.0610 1.0610 0.7067 0.7067 0.8104 0.8104 0.5476 0.5476 0.3458 0.3458 0.4917 0.4548 0.3600 0.3229 0.2988 0.1411 0.2657 0.2431 0.2407 0.2364 0.1923 0.1942 0.1942 0.1610 0.1691 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.16460092 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399356.67011449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29280021 PAW double counting = 61708.91551608 -60087.85365477 entropy T*S EENTRO = 0.00143186 eigenvalues EBANDS = -2374.86946987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06453292 eV energy without entropy = -417.06596478 energy(sigma->0) = -417.06501021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10834 total energy-change (2. order) :-0.3460673E-01 (-0.5296461E-03) number of electron 674.0000014 magnetization 1.0023271 augmentation part 200.1374600 magnetization 0.8536143 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.299439 electrons x Angstroem Tr[quadrupol] -14404.887164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002623 eV added-field ion interaction -16.144193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93747E-01 rms(broyden)= 0.93746E-01 rms(prec ) = 0.11270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 23.2680 2.8952 2.6932 2.1308 2.1308 1.6228 1.2115 1.2115 0.9995 0.9995 0.9369 0.9369 0.7068 0.7068 0.6079 0.6079 0.4926 0.4926 0.3458 0.3458 0.3636 0.3409 0.2989 0.2882 0.1411 0.2447 0.2433 0.2382 0.1942 0.1942 0.1923 0.1818 0.1610 0.1689 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.50536605 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399335.67813660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19071048 PAW double counting = 61711.32389175 -60090.26602615 entropy T*S EENTRO = 0.00131429 eigenvalues EBANDS = -2396.13061660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09913966 eV energy without entropy = -417.10045394 energy(sigma->0) = -417.09957775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11337 total energy-change (2. order) :-0.6446588E-01 (-0.6403408E-03) number of electron 674.0000014 magnetization 0.6054112 augmentation part 200.1586111 magnetization 0.5485804 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.256846 electrons x Angstroem Tr[quadrupol] -14403.998082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001930 eV added-field ion interaction -13.847768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68342E-01 rms(broyden)= 0.68341E-01 rms(prec ) = 0.80315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 23.3257 3.6541 2.1976 2.1976 2.2005 1.9092 1.2325 1.2325 1.0277 1.0277 0.9887 0.9887 0.7068 0.7068 0.6550 0.6550 0.5185 0.5185 0.3458 0.3458 0.4316 0.3594 0.3069 0.3069 0.1411 0.2770 0.2440 0.2440 0.2388 0.1923 0.1942 0.1942 0.1610 0.1690 0.1670 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.80248438 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399310.59089436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04155603 PAW double counting = 61708.18346471 -60087.10789885 entropy T*S EENTRO = 0.00099291 eigenvalues EBANDS = -2423.44766749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16360554 eV energy without entropy = -417.16459845 energy(sigma->0) = -417.16393651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11477 total energy-change (2. order) :-0.1088437E+00 (-0.6098460E-03) number of electron 674.0000014 magnetization 0.7484758 augmentation part 200.1758561 magnetization 0.7451033 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.214863 electrons x Angstroem Tr[quadrupol] -14403.038448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001351 eV added-field ion interaction -10.943235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44930E-01 rms(broyden)= 0.44928E-01 rms(prec ) = 0.48036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 23.1677 4.0120 2.2082 2.2082 2.1989 2.0846 1.2400 1.2400 1.1090 1.1090 0.9970 0.9970 0.7067 0.7067 0.6870 0.6870 0.5358 0.5358 0.5056 0.3458 0.3458 0.3811 0.3499 0.3254 0.2993 0.1411 0.2767 0.2436 0.2436 0.2383 0.1923 0.1942 0.1942 0.1610 0.1691 0.1665 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.70759699 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399284.71311023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86540133 PAW double counting = 61706.07756404 -60084.98374086 entropy T*S EENTRO = 0.00109225 eigenvalues EBANDS = -2452.18160991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27244925 eV energy without entropy = -417.27354150 energy(sigma->0) = -417.27281333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11285 total energy-change (2. order) :-0.8313154E-01 (-0.4639920E-03) number of electron 674.0000014 magnetization 0.7598615 augmentation part 200.1788132 magnetization 0.6940969 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.170269 electrons x Angstroem Tr[quadrupol] -14402.076756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000848 eV added-field ion interaction -8.163948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33577E-01 rms(broyden)= 0.33575E-01 rms(prec ) = 0.35188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 23.2094 4.8627 2.1925 2.1925 2.2550 2.2550 1.4163 1.2145 1.2145 1.1734 0.9662 0.9662 0.7067 0.7067 0.7625 0.7625 0.6140 0.5561 0.5561 0.4517 0.3458 0.3458 0.3545 0.3545 0.3060 0.3038 0.1411 0.2717 0.2437 0.2437 0.2384 0.1923 0.1942 0.1942 0.1610 0.1691 0.1665 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.48738636 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399262.56783302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75923011 PAW double counting = 61712.29703621 -60091.21181451 entropy T*S EENTRO = 0.00108037 eigenvalues EBANDS = -2477.07502346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35558079 eV energy without entropy = -417.35666116 energy(sigma->0) = -417.35594092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11568 total energy-change (2. order) :-0.3137480E-01 (-0.4932601E-03) number of electron 674.0000014 magnetization 0.5555341 augmentation part 200.1852209 magnetization 0.4529897 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.126414 electrons x Angstroem Tr[quadrupol] -14401.105297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000468 eV added-field ion interaction -5.684071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39028E-01 rms(broyden)= 0.39027E-01 rms(prec ) = 0.43850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4067 23.3368 5.3839 2.3123 2.3123 2.1903 2.1903 1.5802 1.2075 1.2075 1.1470 0.9681 0.9681 0.7067 0.7067 0.8142 0.8142 0.5971 0.5971 0.5750 0.3458 0.3458 0.4529 0.4352 0.3633 0.3264 0.1411 0.3024 0.2943 0.2704 0.2436 0.2436 0.2384 0.1923 0.1942 0.1942 0.1610 0.1691 0.1665 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.96764344 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399240.26031555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70618459 PAW double counting = 61717.11073632 -60096.04376124 entropy T*S EENTRO = 0.00099888 eigenvalues EBANDS = -2501.82279917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38695559 eV energy without entropy = -417.38795447 energy(sigma->0) = -417.38728855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11081 total energy-change (2. order) :-0.5131917E-01 (-0.2767983E-03) number of electron 674.0000014 magnetization 0.2412841 augmentation part 200.1923879 magnetization 0.1618855 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.105320 electrons x Angstroem Tr[quadrupol] -14400.525545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction -4.421361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37390E-01 rms(broyden)= 0.37389E-01 rms(prec ) = 0.43872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 23.5140 7.0005 2.5745 2.5745 2.1811 2.1811 1.7836 1.2177 1.2177 1.3046 0.9971 0.9971 1.0085 0.7067 0.7067 0.7428 0.7428 0.5925 0.5925 0.5534 0.4668 0.3458 0.3458 0.3692 0.3546 0.1411 0.3067 0.3055 0.2780 0.2599 0.2437 0.2437 0.2383 0.1942 0.1942 0.1923 0.1610 0.1691 0.1665 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.23049693 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399226.59620902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63896138 PAW double counting = 61718.36750336 -60097.32613283 entropy T*S EENTRO = 0.00102102 eigenvalues EBANDS = -2516.70827274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43827476 eV energy without entropy = -417.43929578 energy(sigma->0) = -417.43861510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11780 total energy-change (2. order) :-0.1359233E+00 (-0.5008599E-03) number of electron 674.0000014 magnetization 0.1375029 augmentation part 200.1972787 magnetization 0.1066075 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.089795 electrons x Angstroem Tr[quadrupol] -14399.954860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction -3.769624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35436E-01 rms(broyden)= 0.35435E-01 rms(prec ) = 0.41647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 23.5928 8.5976 2.6371 2.6371 2.1890 2.1890 1.9439 1.2242 1.2242 1.1785 1.1785 1.0089 1.0089 0.7067 0.7067 0.7721 0.7721 0.5872 0.5872 0.5478 0.3458 0.3458 0.4487 0.4487 0.3605 0.3400 0.1411 0.3123 0.3006 0.2743 0.2495 0.2438 0.2438 0.2383 0.1942 0.1942 0.1923 0.1610 0.1691 0.1665 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.88232282 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399214.37330744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49600265 PAW double counting = 61719.54385069 -60098.54047945 entropy T*S EENTRO = 0.00106146 eigenvalues EBANDS = -2529.53800589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57419802 eV energy without entropy = -417.57525948 energy(sigma->0) = -417.57455184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11362 total energy-change (2. order) :-0.8694567E-01 (-0.2710183E-03) number of electron 674.0000014 magnetization -0.0377904 augmentation part 200.1954253 magnetization -0.0548443 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.085674 electrons x Angstroem Tr[quadrupol] -14399.665878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction -3.341011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32599E-01 rms(broyden)= 0.32599E-01 rms(prec ) = 0.39189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 23.8149 9.7815 2.8101 2.8101 2.2003 2.2003 1.9579 1.2240 1.2240 1.1465 1.1465 1.0349 1.0349 0.9326 0.9326 0.7067 0.7067 0.6467 0.6467 0.5385 0.5385 0.4891 0.3458 0.3458 0.3751 0.3545 0.1411 0.3267 0.3022 0.3022 0.2731 0.2382 0.2435 0.2435 0.2478 0.1942 0.1942 0.1923 0.1610 0.1691 0.1665 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31095698 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399208.66449776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40932341 PAW double counting = 61723.13244769 -60102.16497001 entropy T*S EENTRO = 0.00098835 eigenvalues EBANDS = -2535.63974949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66114369 eV energy without entropy = -417.66213204 energy(sigma->0) = -417.66147314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11267 total energy-change (2. order) :-0.3177367E-01 (-0.1822887E-03) number of electron 674.0000014 magnetization -0.1120978 augmentation part 200.1915682 magnetization -0.0894956 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.091950 electrons x Angstroem Tr[quadrupol] -14399.560815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction -6.329170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21104E-01 rms(broyden)= 0.21104E-01 rms(prec ) = 0.23463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5113 23.8737 10.1603 2.9150 2.9150 2.2160 2.2160 1.8392 1.3677 1.3677 1.2153 1.2153 0.9834 0.9834 0.9826 0.9826 0.7067 0.7067 0.6679 0.6679 0.5415 0.5415 0.5001 0.3458 0.3458 0.4517 0.3713 0.3583 0.1411 0.3139 0.3057 0.3004 0.2729 0.2382 0.2435 0.2435 0.2469 0.1942 0.1942 0.1923 0.1610 0.1691 0.1665 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.32276508 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399211.15269473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38448000 PAW double counting = 61722.71439327 -60101.75846585 entropy T*S EENTRO = 0.00098475 eigenvalues EBANDS = -2530.15873703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69291736 eV energy without entropy = -417.69390212 energy(sigma->0) = -417.69324561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10894 total energy-change (2. order) :-0.1100917E-01 (-0.7630876E-04) number of electron 674.0000014 magnetization -0.1127738 augmentation part 200.1873066 magnetization -0.0706895 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.110787 electrons x Angstroem Tr[quadrupol] -14399.579584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction -9.278533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18689E-01 rms(broyden)= 0.18689E-01 rms(prec ) = 0.21772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5186 23.8432 10.5458 3.0280 3.0280 2.2347 2.2347 1.7706 1.7706 1.4995 1.2106 1.2106 1.0656 1.0656 0.9858 0.9858 0.7067 0.7067 0.7118 0.7118 0.5873 0.5873 0.5007 0.4965 0.3458 0.3458 0.3889 0.3656 0.1411 0.3392 0.3189 0.2986 0.2986 0.2724 0.2383 0.2434 0.2434 0.2472 0.1942 0.1942 0.1923 0.1610 0.1691 0.1665 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.37329068 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399215.06927143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38097259 PAW double counting = 61721.12330351 -60100.15677196 entropy T*S EENTRO = 0.00099585 eigenvalues EBANDS = -2523.31080292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70392654 eV energy without entropy = -417.70492239 energy(sigma->0) = -417.70425849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11223 total energy-change (2. order) :-0.1279260E-01 (-0.7117085E-04) number of electron 674.0000014 magnetization -0.1293673 augmentation part 200.1810947 magnetization -0.0854658 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.134645 electrons x Angstroem Tr[quadrupol] -14399.675987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000530 eV added-field ion interaction -12.481890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15590E-01 rms(broyden)= 0.15590E-01 rms(prec ) = 0.19695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5231 23.8911 10.1499 2.9076 1.9882 1.9882 1.9137 1.9137 1.6385 1.1409 1.1409 1.0363 1.0363 0.7924 0.7924 0.6587 0.6587 0.5693 0.5693 0.4723 0.4723 0.4418 0.1265 0.3940 0.3595 0.3403 0.3403 0.1611 0.1639 0.1689 0.1665 0.1933 0.1933 0.3098 0.2947 0.2947 0.2726 0.2383 0.2466 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.16976171 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399220.72995686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38220702 PAW double counting = 61718.08908602 -60097.09230704 entropy T*S EENTRO = 0.00103228 eigenvalues EBANDS = -2514.49089940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71671913 eV energy without entropy = -417.71775141 energy(sigma->0) = -417.71706323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10941 total energy-change (2. order) : 0.3615785E-02 (-0.4191054E-04) number of electron 674.0000014 magnetization -0.0227161 augmentation part 200.1758234 magnetization 0.0235306 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.153305 electrons x Angstroem Tr[quadrupol] -14400.095237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000688 eV added-field ion interaction -10.095017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86806E-02 rms(broyden)= 0.86796E-02 rms(prec ) = 0.10157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5228 23.6138 10.6423 2.9056 2.3450 2.3450 1.9641 1.9641 1.3249 1.1499 1.1499 1.1511 1.1511 0.8618 0.8618 0.6414 0.6414 0.5350 0.5350 0.5638 0.5638 0.4442 0.1233 0.4156 0.3565 0.3459 0.3459 0.1612 0.1639 0.1690 0.1665 0.1934 0.1934 0.3103 0.3015 0.2933 0.2933 0.2720 0.2383 0.2443 0.2443 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.55647745 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399227.14060592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40221405 PAW double counting = 61713.02866663 -60091.98856111 entropy T*S EENTRO = 0.00121685 eigenvalues EBANDS = -2510.52686844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71310335 eV energy without entropy = -417.71432020 energy(sigma->0) = -417.71350896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11284 total energy-change (2. order) :-0.2191481E-01 (-0.3752808E-04) number of electron 674.0000014 magnetization -0.0060445 augmentation part 200.1722694 magnetization 0.0116702 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.165064 electrons x Angstroem Tr[quadrupol] -14400.288238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000797 eV added-field ion interaction -8.406918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57808E-02 rms(broyden)= 0.57800E-02 rms(prec ) = 0.72471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5117 23.5751 10.8246 2.9111 2.4341 2.4341 1.9683 1.9683 1.3806 1.1666 1.1666 1.1967 1.1967 0.8907 0.8907 0.6787 0.5617 0.5617 0.5542 0.5542 0.5143 0.5143 0.4999 0.1231 0.3997 0.3676 0.3383 0.3383 0.1612 0.1639 0.1690 0.1665 0.1934 0.1934 0.3155 0.2982 0.2924 0.2807 0.2727 0.2383 0.2468 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.24446743 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399229.61563585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38714778 PAW double counting = 61712.22122907 -60091.16528487 entropy T*S EENTRO = 0.00123213 eigenvalues EBANDS = -2509.76253098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73501816 eV energy without entropy = -417.73625029 energy(sigma->0) = -417.73542887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9668 total energy-change (2. order) :-0.9157187E-02 (-0.1115460E-04) number of electron 674.0000014 magnetization -0.0165163 augmentation part 200.1724947 magnetization -0.0055455 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.172477 electrons x Angstroem Tr[quadrupol] -14400.415390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000870 eV added-field ion interaction -7.240619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46765E-02 rms(broyden)= 0.46761E-02 rms(prec ) = 0.64523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5208 23.5955 11.2632 2.9392 2.5875 2.5875 1.9761 1.9761 1.5721 1.3529 1.3529 1.1074 1.1074 0.9299 0.9299 0.5740 0.5740 0.6585 0.6585 0.6232 0.6232 0.5735 0.4642 0.4080 0.1240 0.3616 0.3616 0.3432 0.1612 0.1639 0.1690 0.1665 0.1933 0.1933 0.3140 0.3140 0.2920 0.2982 0.2723 0.2583 0.2383 0.2444 0.2444 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.41069304 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399230.95719495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37895233 PAW double counting = 61711.45773569 -60090.39888367 entropy T*S EENTRO = 0.00123484 eigenvalues EBANDS = -2509.59106976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74417534 eV energy without entropy = -417.74541019 energy(sigma->0) = -417.74458696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9610 total energy-change (2. order) :-0.7088824E-02 (-0.1132639E-04) number of electron 674.0000014 magnetization -0.0113648 augmentation part 200.1737488 magnetization -0.0020863 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.181282 electrons x Angstroem Tr[quadrupol] -14400.340328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000961 eV added-field ion interaction -10.314669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48353E-02 rms(broyden)= 0.48350E-02 rms(prec ) = 0.68296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5236 23.5822 11.7144 2.9351 2.9351 1.9749 1.9749 2.1410 2.1410 1.4036 1.4036 1.1091 1.1091 0.8911 0.8911 0.7891 0.7891 0.6474 0.6474 0.5666 0.5666 0.5638 0.5010 0.4259 0.4259 0.1256 0.3647 0.1612 0.1639 0.1690 0.1665 0.1932 0.1932 0.3463 0.3200 0.3200 0.3048 0.2933 0.2933 0.2724 0.2383 0.2444 0.2444 0.2473 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.33655170 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399232.43151191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37069023 PAW double counting = 61710.25548506 -60089.19620470 entropy T*S EENTRO = 0.00129183 eigenvalues EBANDS = -2505.04192351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75126417 eV energy without entropy = -417.75255600 energy(sigma->0) = -417.75169478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8511 total energy-change (2. order) :-0.2130781E-02 (-0.5110981E-05) number of electron 674.0000014 magnetization -0.0275596 augmentation part 200.1739863 magnetization -0.0217895 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.186315 electrons x Angstroem Tr[quadrupol] -14400.381393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001016 eV added-field ion interaction -10.601026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35096E-02 rms(broyden)= 0.35094E-02 rms(prec ) = 0.48405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 16.8077 8.9045 2.9894 2.5968 1.8039 1.8039 2.1924 2.1924 1.4058 0.9790 0.9790 0.8453 0.8453 0.6963 0.6963 0.6319 0.6319 0.4378 0.4378 0.3945 0.3945 0.3847 0.1543 0.1628 0.1643 0.1681 0.1707 0.1861 0.2004 0.3614 0.3453 0.3453 0.3091 0.2939 0.2869 0.2723 0.2364 0.2439 0.2483 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.05014040 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399233.53557729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36888814 PAW double counting = 61710.11876773 -60089.06230592 entropy T*S EENTRO = 0.00130103 eigenvalues EBANDS = -2503.64896618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75339495 eV energy without entropy = -417.75469598 energy(sigma->0) = -417.75382863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6973 total energy-change (2. order) :-0.6035844E-03 (-0.1912218E-05) number of electron 674.0000014 magnetization -0.0122219 augmentation part 200.1746786 magnetization -0.0039405 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.187974 electrons x Angstroem Tr[quadrupol] -14400.418117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001034 eV added-field ion interaction -10.695403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24572E-02 rms(broyden)= 0.24567E-02 rms(prec ) = 0.27267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 17.1510 9.6241 3.2676 2.5181 1.8127 1.8127 2.1304 2.1304 1.5269 1.0386 1.0386 0.8740 0.8740 0.7101 0.6996 0.6406 0.6406 0.4309 0.4309 0.4537 0.4537 0.1130 0.4228 0.2012 0.1893 0.1611 0.1638 0.1689 0.1667 0.3611 0.3611 0.3448 0.3364 0.3087 0.2869 0.2902 0.2720 0.2365 0.2439 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.95574608 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399234.28338882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36829859 PAW double counting = 61710.54609408 -60089.49693413 entropy T*S EENTRO = 0.00131464 eigenvalues EBANDS = -2502.79948612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75399853 eV energy without entropy = -417.75531317 energy(sigma->0) = -417.75443675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6756 total energy-change (2. order) :-0.2386869E-03 (-0.1206623E-05) number of electron 674.0000014 magnetization -0.0058574 augmentation part 200.1739003 magnetization -0.0005258 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.189859 electrons x Angstroem Tr[quadrupol] -14400.467900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001055 eV added-field ion interaction -10.236203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13306E-02 rms(broyden)= 0.13303E-02 rms(prec ) = 0.15166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 17.4291 10.3369 3.5275 2.3804 2.3804 1.8404 1.8404 1.7958 1.7958 1.0677 1.0677 0.9298 0.9298 0.7789 0.7041 0.7041 0.5800 0.5800 0.5588 0.4291 0.4291 0.1178 0.4273 0.1612 0.1638 0.1689 0.1667 0.1887 0.2012 0.3721 0.3635 0.3358 0.3358 0.3143 0.3143 0.2869 0.2910 0.2719 0.2364 0.2471 0.2447 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.41492531 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399235.02028842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37077858 PAW double counting = 61710.78281867 -60089.73307800 entropy T*S EENTRO = 0.00130384 eigenvalues EBANDS = -2502.52505433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75423722 eV energy without entropy = -417.75554106 energy(sigma->0) = -417.75467183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6593 total energy-change (2. order) :-0.3470314E-03 (-0.7852502E-06) number of electron 674.0000014 magnetization -0.0035941 augmentation part 200.1737016 magnetization 0.0001907 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.191204 electrons x Angstroem Tr[quadrupol] -14400.482849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001070 eV added-field ion interaction -10.308712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96653E-03 rms(broyden)= 0.96610E-03 rms(prec ) = 0.10817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 17.4404 10.6031 3.6479 2.4096 2.4096 1.8261 1.8261 1.8099 1.8099 1.2195 1.0047 1.0047 0.8613 0.8613 0.7563 0.7563 0.6049 0.6049 0.5535 0.4337 0.4337 0.1232 0.4195 0.3398 0.3398 0.3716 0.3716 0.2012 0.1887 0.1614 0.1638 0.1689 0.1668 0.3364 0.3109 0.2935 0.2874 0.2840 0.2720 0.2365 0.2468 0.2442 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.34240080 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399235.49335732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37196066 PAW double counting = 61710.83315811 -60089.78228532 entropy T*S EENTRO = 0.00129796 eigenvalues EBANDS = -2501.98211628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75458425 eV energy without entropy = -417.75588221 energy(sigma->0) = -417.75501691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5729 total energy-change (2. order) :-0.2954852E-03 (-0.3944942E-06) number of electron 674.0000014 magnetization 0.0009040 augmentation part 200.1736740 magnetization 0.0036709 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.191916 electrons x Angstroem Tr[quadrupol] -14400.492692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001078 eV added-field ion interaction -10.347109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64061E-03 rms(broyden)= 0.64001E-03 rms(prec ) = 0.73357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 17.3818 10.8975 3.6975 2.4114 2.4114 1.8010 1.8010 1.8246 1.8246 1.5514 1.0921 1.0921 0.8879 0.8879 0.7915 0.6622 0.6242 0.6242 0.5744 0.4622 0.4622 0.4394 0.4394 0.1204 0.3498 0.3498 0.3728 0.3638 0.2012 0.1890 0.1611 0.1638 0.1689 0.1667 0.3297 0.3096 0.2873 0.2915 0.2723 0.2363 0.2511 0.2435 0.2448 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.30399634 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399235.78158572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37236829 PAW double counting = 61710.85777774 -60089.80632910 entropy T*S EENTRO = 0.00129725 eigenvalues EBANDS = -2501.65676166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75487974 eV energy without entropy = -417.75617699 energy(sigma->0) = -417.75531215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4905 total energy-change (2. order) :-0.1533478E-03 (-0.1966368E-06) number of electron 674.0000014 magnetization 0.0067377 augmentation part 200.1735818 magnetization 0.0081016 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.192378 electrons x Angstroem Tr[quadrupol] -14400.499174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001083 eV added-field ion interaction -10.372036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43777E-03 rms(broyden)= 0.43692E-03 rms(prec ) = 0.49894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1840 12.1494 8.0888 2.9329 2.4712 1.9801 1.7683 1.7683 1.3729 1.3729 1.1281 1.1379 1.1379 0.6481 0.6481 0.6798 0.6798 0.6172 0.6172 0.5283 0.1052 0.4705 0.1928 0.1610 0.1640 0.1688 0.1666 0.3836 0.3745 0.3628 0.3307 0.3307 0.3243 0.3080 0.2909 0.2724 0.2382 0.2496 0.2490 0.2434 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.27906342 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399235.99718152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37280271 PAW double counting = 61710.92232264 -60089.87044988 entropy T*S EENTRO = 0.00129588 eigenvalues EBANDS = -2501.41724346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75503309 eV energy without entropy = -417.75632897 energy(sigma->0) = -417.75546505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2098269E-03 (-0.2062363E-06) number of electron 674.0000014 magnetization 0.0023326 augmentation part 200.1734868 magnetization 0.0019348 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.192816 electrons x Angstroem Tr[quadrupol] -14400.472926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001088 eV added-field ion interaction -10.970941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69095E-03 rms(broyden)= 0.69041E-03 rms(prec ) = 0.94845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 12.2346 8.0922 3.1355 2.4724 1.9999 1.3731 1.3731 1.6966 1.6966 1.6770 1.1630 1.1630 0.8950 0.6084 0.6084 0.6822 0.6401 0.6401 0.5954 0.5215 0.0879 0.4026 0.3789 0.3665 0.3665 0.1927 0.1611 0.1688 0.1637 0.1665 0.3362 0.3247 0.3197 0.3080 0.2894 0.2724 0.2380 0.2497 0.2436 0.2477 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.68015400 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399236.15407306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37333331 PAW double counting = 61711.03260997 -60089.98068725 entropy T*S EENTRO = 0.00129183 eigenvalues EBANDS = -2500.66222886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75524291 eV energy without entropy = -417.75653474 energy(sigma->0) = -417.75567352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4136 total energy-change (2. order) :-0.2636611E-03 (-0.1758624E-06) number of electron 674.0000014 magnetization -0.0009556 augmentation part 200.1736312 magnetization -0.0006588 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.193319 electrons x Angstroem Tr[quadrupol] -14400.449565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001093 eV added-field ion interaction -11.576351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39847E-03 rms(broyden)= 0.39755E-03 rms(prec ) = 0.54268E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 12.3669 8.2014 3.2318 2.4197 2.4197 2.0295 1.3939 1.3939 1.6149 1.6149 1.1725 1.1725 1.0143 0.6411 0.6411 0.6868 0.6263 0.6263 0.5906 0.5906 0.0874 0.4348 0.1931 0.1611 0.1688 0.1637 0.1665 0.3807 0.3807 0.3517 0.3517 0.3473 0.3241 0.3153 0.3072 0.2893 0.2725 0.2379 0.2496 0.2447 0.2447 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.07473784 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399236.30328318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37305327 PAW double counting = 61711.00600366 -60089.95443218 entropy T*S EENTRO = 0.00129374 eigenvalues EBANDS = -2499.90723686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75550657 eV energy without entropy = -417.75680031 energy(sigma->0) = -417.75593782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3698 total energy-change (2. order) :-0.1121214E-03 (-0.9343476E-07) number of electron 674.0000014 magnetization -0.0017727 augmentation part 200.1736820 magnetization -0.0008418 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.193667 electrons x Angstroem Tr[quadrupol] -14400.425174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001097 eV added-field ion interaction -12.175007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28190E-03 rms(broyden)= 0.28061E-03 rms(prec ) = 0.32758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2007 12.4324 8.3028 3.3174 2.7199 2.5731 2.0259 1.7382 1.3159 1.3159 1.4478 1.2173 1.2173 1.0434 0.7546 0.7546 0.6999 0.6299 0.6299 0.5820 0.5205 0.5205 0.0786 0.4319 0.3735 0.3735 0.3779 0.1931 0.1610 0.1636 0.1688 0.1664 0.3299 0.3299 0.3236 0.3084 0.3084 0.2884 0.2724 0.2379 0.2497 0.2456 0.2456 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.47607774 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399236.42817579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37300519 PAW double counting = 61711.00302406 -60089.95174286 entropy T*S EENTRO = 0.00129788 eigenvalues EBANDS = -2499.18346205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75561869 eV energy without entropy = -417.75691658 energy(sigma->0) = -417.75605132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.6042621E-04 (-0.3910187E-07) number of electron 674.0000014 magnetization -0.0006776 augmentation part 200.1736860 magnetization 0.0003053 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.193971 electrons x Angstroem Tr[quadrupol] -14400.400357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001101 eV added-field ion interaction -12.772843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22595E-03 rms(broyden)= 0.22435E-03 rms(prec ) = 0.24921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 12.4708 8.3463 3.5901 3.0391 2.5309 2.0254 1.8649 1.3676 1.3676 1.2697 1.2697 1.2257 1.2257 0.8368 0.8368 0.6831 0.6441 0.6441 0.0768 0.6099 0.5424 0.5424 0.4448 0.1610 0.1637 0.1687 0.1664 0.1932 0.3816 0.3816 0.3786 0.3662 0.3284 0.3284 0.3246 0.3057 0.3009 0.2884 0.2725 0.2379 0.2497 0.2456 0.2456 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.87823827 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399236.55731906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37308822 PAW double counting = 61711.00267561 -60089.95145337 entropy T*S EENTRO = 0.00129780 eigenvalues EBANDS = -2498.45656373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75567912 eV energy without entropy = -417.75697692 energy(sigma->0) = -417.75611172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3141 total energy-change (2. order) :-0.6721820E-04 (-0.4538114E-07) number of electron 674.0000014 magnetization -0.0001052 augmentation part 200.1736657 magnetization 0.0004574 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.194227 electrons x Angstroem Tr[quadrupol] -14400.375005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001104 eV added-field ion interaction -13.369191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14601E-03 rms(broyden)= 0.14352E-03 rms(prec ) = 0.15658E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1326 11.6553 4.3316 4.3316 2.8553 1.9339 1.9339 1.7720 1.1651 1.1651 1.2922 1.1183 1.1183 0.8746 0.6979 0.6979 0.6750 0.6616 0.6044 0.5210 0.5210 0.0667 0.4181 0.1689 0.1634 0.1655 0.1655 0.3863 0.3582 0.3582 0.3444 0.3240 0.3225 0.3068 0.2919 0.2881 0.2703 0.2405 0.2491 0.2452 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.28188781 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399236.69342165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37325519 PAW double counting = 61711.01039082 -60089.95912336 entropy T*S EENTRO = 0.00129654 eigenvalues EBANDS = -2497.72438883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75574634 eV energy without entropy = -417.75704288 energy(sigma->0) = -417.75617852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3827 total energy-change (2. order) :-0.4891630E-04 (-0.7006404E-07) number of electron 674.0000014 magnetization -0.0003241 augmentation part 200.1736587 magnetization 0.0000595 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.193301 electrons x Angstroem Tr[quadrupol] -14400.758208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001093 eV added-field ion interaction -5.807863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82892E-03 rms(broyden)= 0.82845E-03 rms(prec ) = 0.12228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1419 11.7081 4.3238 4.3238 3.2499 2.2058 2.0144 1.7940 1.3311 1.1627 1.1627 1.1664 1.1664 0.8770 0.6937 0.6937 0.7360 0.6765 0.6055 0.5708 0.5708 0.0278 0.4642 0.4172 0.1689 0.1635 0.1654 0.1654 0.3841 0.3668 0.3412 0.3412 0.3235 0.3235 0.3066 0.2888 0.2888 0.2700 0.2404 0.2433 0.2488 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.84322626 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399236.77259428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37338893 PAW double counting = 61711.02126692 -60089.96996827 entropy T*S EENTRO = 0.00129989 eigenvalues EBANDS = -2505.20677185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75579526 eV energy without entropy = -417.75709515 energy(sigma->0) = -417.75622855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2294 total energy-change (2. order) :-0.1440061E-04 (-0.4220294E-08) number of electron 674.0000014 magnetization -0.0006199 augmentation part 200.1736610 magnetization -0.0001698 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.193023 electrons x Angstroem Tr[quadrupol] -14400.932548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001090 eV added-field ion interaction -2.344044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71309E-03 rms(broyden)= 0.71259E-03 rms(prec ) = 0.10603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1418 11.7724 4.3628 4.3628 3.5085 2.3740 1.9977 1.8081 1.1694 1.1694 1.3211 1.1794 1.1794 0.9599 0.7802 0.6857 0.6857 0.0290 0.6722 0.6043 0.6043 0.5437 0.5437 0.1690 0.1634 0.1654 0.1654 0.4195 0.3771 0.3692 0.3458 0.3458 0.3453 0.2397 0.2427 0.2466 0.2487 0.2700 0.2888 0.2888 0.3065 0.3246 0.3214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.30704862 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399236.74133596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37333857 PAW double counting = 61711.01054445 -60089.95914981 entropy T*S EENTRO = 0.00129908 eigenvalues EBANDS = -2508.70191175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75580966 eV energy without entropy = -417.75710873 energy(sigma->0) = -417.75624268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2175 total energy-change (2. order) :-0.1425613E-04 (-0.1876976E-08) number of electron 674.0000014 magnetization -0.0009370 augmentation part 200.1736605 magnetization -0.0004564 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.193135 electrons x Angstroem Tr[quadrupol] -14401.019490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001091 eV added-field ion interaction -0.616667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30426E-03 rms(broyden)= 0.30305E-03 rms(prec ) = 0.44465E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1555 11.8971 4.7513 4.7513 3.5119 2.3817 2.0119 1.8898 1.5557 1.1498 1.1498 1.2192 1.0776 1.0776 0.8137 0.0167 0.6464 0.6464 0.7010 0.6274 0.6274 0.5516 0.5516 0.5487 0.1689 0.1633 0.1654 0.1654 0.4193 0.2129 0.3812 0.3678 0.3453 0.3453 0.3243 0.3215 0.3064 0.2892 0.2892 0.2700 0.2566 0.2426 0.2487 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03442450 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399236.72105458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37328622 PAW double counting = 61710.99641904 -60089.94497915 entropy T*S EENTRO = 0.00129694 eigenvalues EBANDS = -2510.44957401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75582391 eV energy without entropy = -417.75712085 energy(sigma->0) = -417.75625622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.2712174E-04 (-0.9777948E-08) number of electron 674.0000014 magnetization -0.0016011 augmentation part 200.1736429 magnetization -0.0011250 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.193773 electrons x Angstroem Tr[quadrupol] -14401.051170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001098 eV added-field ion interaction -0.040557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39128E-03 rms(broyden)= 0.39030E-03 rms(prec ) = 0.55763E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 11.9754 5.0899 5.0899 3.5031 2.3791 2.0166 2.0166 1.8143 1.1455 1.1455 1.2184 1.1257 1.1257 0.8309 0.7559 0.6612 0.6612 0.0077 0.6222 0.6222 0.6014 0.5556 0.5556 0.1636 0.1648 0.1648 0.1685 0.1849 0.4168 0.4055 0.3700 0.3700 0.3373 0.3373 0.3238 0.3124 0.3017 0.2901 0.2843 0.2700 0.2524 0.2427 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61052713 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399236.76411696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37332215 PAW double counting = 61710.97289353 -60089.92145229 entropy T*S EENTRO = 0.00129310 eigenvalues EBANDS = -2510.98267482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75585103 eV energy without entropy = -417.75714413 energy(sigma->0) = -417.75628207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.1983839E-04 (-0.1857742E-07) number of electron 674.0000014 magnetization 0.0002235 augmentation part 200.1736292 magnetization 0.0008007 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.194252 electrons x Angstroem Tr[quadrupol] -14401.024255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001104 eV added-field ion interaction -0.620235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61873E-03 rms(broyden)= 0.61813E-03 rms(prec ) = 0.90180E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 11.6915 4.9914 2.9747 2.9747 2.2699 1.9965 1.9965 1.8516 1.4287 1.3538 1.1169 0.9677 0.0014 0.7803 0.6886 0.6886 0.6767 0.6064 0.6064 0.5782 0.4877 0.1762 0.1762 0.1659 0.1634 0.4155 0.3872 0.3648 0.3488 0.3488 0.3256 0.3256 0.2533 0.2444 0.2475 0.2472 0.3019 0.2790 0.2930 0.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03084381 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399236.81029319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37337221 PAW double counting = 61710.96006277 -60089.90867006 entropy T*S EENTRO = 0.00129336 eigenvalues EBANDS = -2510.35683690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75587087 eV energy without entropy = -417.75716423 energy(sigma->0) = -417.75630199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2385 total energy-change (2. order) : 0.1565786E-05 (-0.3866121E-08) number of electron 674.0000014 magnetization 0.0002235 augmentation part 200.1736292 magnetization 0.0008007 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.194473 electrons x Angstroem Tr[quadrupol] -14400.997559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001106 eV added-field ion interaction -1.201179 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44989713 Ewald energy TEWEN = 349299.00372383 -Hartree energ DENC = -399236.87596053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37356702 PAW double counting = 61710.97046332 -60089.91911821 entropy T*S EENTRO = 0.00129363 eigenvalues EBANDS = -2509.71036879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75586931 eV energy without entropy = -417.75716294 energy(sigma->0) = -417.75630052 -------------------------------------------------------------------------------------------------------- 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 -73.7893 2 -73.7890 3 -73.7919 4 -73.7826 5 -73.7796 6 -73.7651 7 -73.7831 8 -73.7789 9 -73.7682 10 -73.7797 11 -73.7828 12 -73.7829 13 -73.7672 14 -73.7795 15 -73.7801 16 -73.7576 17 -74.3214 18 -74.3146 19 -74.3294 20 -74.3209 21 -74.3198 22 -74.3209 23 -74.3165 24 -74.2923 25 -74.3180 26 -74.3233 27 -74.3169 28 -74.2946 29 -74.3318 30 -74.3256 31 -74.2896 32 -74.3268 33 -74.3320 34 -74.3237 35 -74.3423 36 -74.3268 37 -74.3203 38 -74.3279 39 -74.3270 40 -74.3201 41 -74.3207 42 -74.3324 43 -74.3269 44 -74.3250 45 -74.3211 46 -74.3295 47 -74.3225 48 -74.3157 49 -73.8755 50 -73.7892 51 -74.1317 52 -73.7978 53 -73.7897 54 -73.8167 55 -73.7888 56 -73.8314 57 -73.7942 58 -73.7957 59 -73.8119 60 -73.8242 61 -73.8262 62 -73.8066 63 -73.8332 64 -73.8249 65 -40.8296 66 -40.4425 67 -39.6179 68 -40.6071 69 -77.5058 70 -76.9966 71 -76.2798 72 -76.7119 73 -94.8789 E-fermi : -0.1447 XC(G=0): -5.1668 alpha+bet : -5.3856 Fermi energy: -0.1446573366 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4240 1.00000 2 -21.9449 1.00000 3 -21.2840 1.00000 4 -20.6952 1.00000 5 -10.5990 1.00000 6 -9.7655 1.00000 7 -9.6116 1.00000 8 -9.4658 1.00000 9 -8.3790 1.00000 10 -7.9418 1.00000 11 -7.9268 1.00000 12 -7.9234 1.00000 13 -7.9226 1.00000 14 -7.9196 1.00000 15 -7.9182 1.00000 16 -7.3079 1.00000 17 -7.2235 1.00000 18 -7.1992 1.00000 19 -7.0192 1.00000 20 -6.9953 1.00000 21 -6.9908 1.00000 22 -6.9216 1.00000 23 -6.8548 1.00000 24 -6.8504 1.00000 25 -6.8491 1.00000 26 -6.8171 1.00000 27 -6.8104 1.00000 28 -6.8100 1.00000 29 -6.8072 1.00000 30 -6.8054 1.00000 31 -6.7134 1.00000 32 -6.6099 1.00000 33 -6.5641 1.00000 34 -6.3946 1.00000 35 -6.3875 1.00000 36 -6.3839 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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) -37.62853 E6 (eV) : -19.8807 E8 (eV) : -17.7478 % E8 : 47.17 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 384924.86094384227.58256************ -182.74399 258.84880 116.72013 Hartree395173.81193394605.92738************ -68.02609 191.63252 162.43776 E(xc) -2990.33969 -2991.03359 -3010.17692 -0.45383 0.20559 -0.28697 Local ************************798211.97698 226.28150 -444.28530 -285.64251 n-local 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-.264E+01 0.104E-03 -.460E-04 0.580E-02 ----------------------------------------------------------------------------------------------- -.191E+02 0.179E+02 0.118E+02 0.853E-13 -.853E-13 -.352E-10 0.191E+02 -.179E+02 -.105E+02 0.622E-03 0.325E-04 -.132E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08734 6.40237 29.02914 -0.003778 0.004965 0.069237 9.70208 8.80158 29.02896 -0.000434 -0.003433 0.064351 8.31691 6.40230 29.02954 0.004165 0.007371 0.068224 6.93028 8.80235 29.02598 -0.003967 0.004737 0.052442 12.47259 4.00068 29.02940 0.011871 0.003701 0.097751 11.08537 1.59987 29.02542 0.018751 0.016503 0.069920 9.70194 4.00102 29.02608 0.002624 -0.005028 0.059238 2.77166 1.60063 29.02919 0.004555 0.013846 0.088490 15.24543 8.80465 29.02649 -0.001614 -0.013514 0.067508 13.85933 6.40357 29.02957 -0.001476 -0.013951 0.099837 12.47402 8.80249 29.02620 0.002797 0.002795 0.065456 5.54480 6.40321 29.03006 -0.003179 -0.006572 0.090601 8.31844 1.59993 29.02571 -0.012661 0.010514 0.066139 6.93184 4.00104 29.02990 -0.011285 0.004663 0.085712 5.54585 1.60008 29.02952 -0.013605 0.009045 0.094118 4.15855 4.00148 29.02689 -0.007550 0.000621 0.097635 12.47326 7.19861 2.28205 0.016139 0.006601 -0.196834 11.08981 4.80216 2.28119 0.002720 -0.021804 -0.201229 9.70246 7.20061 2.28763 0.004849 0.000643 -0.200747 2.77831 4.79606 2.29532 -0.035692 0.030720 -0.237095 11.08593 9.60134 2.28139 0.013294 0.001437 -0.197840 4.15624 2.40633 2.29297 0.018418 -0.050388 -0.230710 2.77507 0.00062 2.28009 -0.007607 0.003420 -0.200828 1.39711 2.40577 2.28831 -0.030588 -0.019268 -0.220295 8.31702 4.80287 2.28045 -0.007566 -0.028483 -0.195109 6.93209 7.20111 2.28113 -0.016446 -0.003987 -0.182852 5.53822 4.79728 2.29097 0.050898 0.019806 -0.233819 4.15846 7.19228 2.28497 0.002844 0.025890 -0.205841 9.70463 2.39747 2.28110 -0.002721 0.033671 -0.187588 8.31822 0.00167 2.28132 -0.020207 -0.018885 -0.199683 6.92290 2.40366 2.28407 0.022990 -0.006287 -0.210025 11.08781 0.00205 2.27994 0.027804 -0.015783 -0.202771 5.53577 3.19892 4.53761 0.025895 -0.009970 0.148542 4.16112 5.58858 4.54438 0.008717 0.030751 0.153069 2.78577 3.20216 4.55093 -0.022114 -0.020624 0.154767 12.47491 5.59675 4.52722 -0.016148 0.007600 0.126624 6.93653 0.79726 4.52098 0.006078 -0.004072 0.088611 11.09307 7.99716 4.52430 0.003091 0.003815 0.096129 4.16031 0.79242 4.52477 -0.002080 -0.017731 0.117154 13.86522 7.99732 4.52031 0.002184 0.007147 0.082465 9.70392 5.59270 4.52773 -0.005149 -0.005432 0.102451 8.32198 3.18980 4.51572 -0.009143 0.006041 0.082744 6.93442 5.59912 4.52218 0.019313 0.008811 0.104680 11.09281 3.19328 4.52080 -0.009950 -0.000724 0.095101 8.31601 7.99686 4.52588 -0.008501 -0.001960 0.095238 1.38676 0.79799 4.51979 -0.001874 -0.011175 0.091437 5.54282 7.99990 4.51848 0.003597 0.002331 0.074334 9.70488 0.79532 4.53076 0.001658 -0.003519 0.079172 6.95790 3.98745 6.78437 -0.002034 -0.026652 -0.077226 5.55720 1.56696 6.81152 0.001332 -0.013217 0.015875 4.16261 3.98075 6.86736 -0.042504 0.012724 0.092878 8.32432 1.58548 6.83111 -0.004285 -0.011860 0.023680 5.55978 6.40613 6.81155 -0.019845 0.021129 0.014457 15.24994 8.79186 6.82348 -0.001198 -0.003989 0.020500 13.85338 6.40331 6.81751 0.002464 0.004478 0.020765 12.47967 8.78774 6.82033 -0.000106 0.003983 0.020669 2.76845 1.56818 6.81337 -0.002214 -0.000364 0.025188 12.45795 3.99079 6.81683 -0.006698 -0.001290 0.018473 11.08979 1.58713 6.82328 0.002051 0.002582 0.025224 9.70898 3.98848 6.82548 0.019632 0.002858 0.024246 9.70605 8.78263 6.82155 -0.003873 0.000293 0.014931 8.32393 6.39033 6.83622 0.006378 0.010869 0.037159 6.93429 8.78808 6.81973 -0.000178 -0.000449 0.016839 11.08814 6.39081 6.82411 -0.000604 -0.002072 0.014017 7.22617 3.36598 9.61551 -0.305864 0.818122 -0.216345 7.24297 4.93031 9.18774 -0.543118 -0.959375 0.408573 5.16539 4.13856 9.38532 -0.094083 -0.084544 -0.266362 3.77653 4.89381 9.32738 -0.215446 0.181466 0.018282 6.69131 4.20789 9.64611 1.057154 0.095284 -0.268944 4.19324 4.03897 9.12108 -0.132656 -0.116628 0.015744 8.46490 4.52195 11.74919 -1.259471 -0.504768 0.708410 6.47244 5.74597 12.47575 -0.969397 0.976127 0.353073 7.05240 4.47150 12.19763 2.494647 -0.389565 -0.686018 ----------------------------------------------------------------------------------- total drift: -0.000044 0.000408 -0.014864 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3844011503 eV energy without entropy= -455.3856947790 energy(sigma->0) = -455.38483236 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.201 7.789 2 0.375 0.213 7.202 7.789 3 0.375 0.213 7.201 7.789 4 0.375 0.212 7.202 7.789 5 0.374 0.212 7.202 7.788 6 0.375 0.212 7.204 7.790 7 0.374 0.212 7.202 7.789 8 0.374 0.212 7.202 7.789 9 0.375 0.212 7.204 7.790 10 0.374 0.212 7.202 7.788 11 0.374 0.212 7.202 7.789 12 0.374 0.212 7.202 7.789 13 0.375 0.212 7.204 7.790 14 0.374 0.212 7.202 7.789 15 0.374 0.212 7.202 7.788 16 0.375 0.211 7.203 7.789 17 0.366 0.274 7.197 7.836 18 0.366 0.273 7.198 7.837 19 0.366 0.274 7.197 7.837 20 0.366 0.274 7.197 7.837 21 0.366 0.273 7.197 7.836 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.198 7.837 24 0.365 0.273 7.201 7.839 25 0.366 0.273 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.200 7.838 29 0.366 0.274 7.195 7.835 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.201 7.839 32 0.366 0.273 7.196 7.835 33 0.367 0.277 7.198 7.842 34 0.367 0.276 7.198 7.840 35 0.367 0.277 7.195 7.840 36 0.366 0.275 7.199 7.841 37 0.366 0.275 7.199 7.841 38 0.366 0.275 7.199 7.839 39 0.366 0.275 7.199 7.841 40 0.367 0.275 7.200 7.841 41 0.366 0.274 7.199 7.839 42 0.367 0.276 7.198 7.841 43 0.367 0.275 7.199 7.841 44 0.367 0.275 7.199 7.841 45 0.366 0.274 7.200 7.840 46 0.367 0.275 7.198 7.840 47 0.367 0.275 7.200 7.841 48 0.366 0.275 7.200 7.842 49 0.375 0.224 7.215 7.814 50 0.375 0.214 7.211 7.801 51 0.356 0.239 7.168 7.763 52 0.376 0.216 7.205 7.797 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 0.377 0.217 7.200 7.794 57 0.374 0.213 7.209 7.796 58 0.375 0.214 7.209 7.798 59 0.376 0.215 7.202 7.793 60 0.376 0.218 7.202 7.796 61 0.377 0.216 7.201 7.793 62 0.377 0.218 7.204 7.799 63 0.376 0.217 7.200 7.793 64 0.377 0.216 7.201 7.793 65 1.132 0.587 0.331 2.051 66 1.100 0.577 0.315 1.991 67 1.136 0.760 0.340 2.236 68 1.178 0.632 0.354 2.165 69 0.147 0.641 0.000 0.787 70 0.147 0.640 0.000 0.787 71 0.155 0.620 0.000 0.775 72 0.155 0.626 0.000 0.781 73 0.521 0.698 0.108 1.327 -------------------------------------------------- tot 29.37 21.44 462.28 513.09 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): 6183.179 User time (sec): 4818.701 System time (sec): 1364.478 Elapsed time (sec): 6194.467 Maximum memory used (kb): 218696. Average memory used (kb): N/A Minor page faults: 180436 Major page faults: 0 Voluntary context switches: 3462