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 10:48:07 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 2.81 21 2.81 19 2.81 3 0.417 0.667 0.999- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.81 26 2.81 19 2.81 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 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 2.81 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 2.83 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 2.81 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 32 2.81 30 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 2.81 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 2.81 28 2.81 27 2.82 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 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 2.81 31 2.81 27 2.82 15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.81 21 2.81 22 2.82 16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.81 22 2.82 20 2.82 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 2.81 1 2.81 11 2.81 18 0.750 0.500 0.079- 41 2.75 36 2.75 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.78 20 2.78 5 2.81 1 2.81 7 2.81 19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.81 1 2.81 2 2.81 20 0.001 0.499 0.079- 36 2.75 34 2.75 22 2.76 27 2.76 35 2.76 24 2.76 28 2.76 18 2.78 17 2.78 16 2.82 5 2.82 10 2.82 21 0.500 1.000 0.079- 39 2.75 37 2.75 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78 22 2.78 2 2.81 15 2.81 11 2.81 22 0.250 0.251 0.079- 33 2.75 39 2.75 35 2.76 20 2.76 24 2.76 27 2.76 31 2.77 23 2.77 21 2.78 16 2.82 8 2.82 15 2.82 23 0.250 0.000 0.079- 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 2.81 8 2.81 4 2.81 24 0.001 0.251 0.079- 44 2.74 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 2.83 25 0.500 0.500 0.079- 43 2.75 41 2.76 42 2.76 19 2.77 26 2.77 18 2.77 31 2.78 29 2.78 27 2.78 3 2.81 14 2.81 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 2.81 12 2.81 4 2.81 27 0.250 0.500 0.079- 43 2.75 34 2.75 33 2.76 20 2.76 22 2.76 28 2.76 31 2.76 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 2.76 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 0.751 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 2.75 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 2.76 22 2.77 21 2.77 25 2.78 30 2.78 29 2.78 15 2.81 14 2.81 13 2.82 32 1.000 0.000 0.079- 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- 22 2.75 35 2.75 27 2.76 34 2.76 31 2.76 39 2.77 49 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.81 34 0.084 0.582 0.156- 35 2.75 20 2.75 27 2.75 33 2.76 28 2.77 36 2.77 43 2.77 40 2.78 47 2.78 53 2.79 55 2.79 51 2.82 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 2.75 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 2.75 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- 19 2.75 17 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 22 2.75 23 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 2.75 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 2.75 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 2.77 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 33 2.78 49 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.333 0.156- 24 2.74 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 2.59 60 2.75 52 2.76 62 2.76 42 2.77 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 2.72 57 2.79 50 2.79 58 2.79 49 2.80 55 2.80 53 2.80 35 2.80 33 2.81 34 2.82 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 62 2.76 54 2.76 34 2.79 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 0.234- 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 53 2.76 49 2.76 64 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 0.477 0.350 0.331- 69 1.00 66 1.63 67 2.21 66 0.396 0.514 0.316- 69 1.03 65 1.63 67 2.24 49 2.59 67 0.250 0.431 0.323- 70 1.01 69 1.54 68 1.58 65 2.21 66 2.24 51 2.72 68 0.086 0.509 0.321- 70 0.97 67 1.58 51 2.65 69 0.384 0.438 0.332- 65 1.00 66 1.03 67 1.54 70 0.168 0.421 0.314- 68 0.97 67 1.01 71 0.527 0.471 0.404- 72 0.286 0.597 0.429- 73 0.403 0.468 0.421- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666650980 0.666821230 0.999151000 0.416768490 0.916696320 0.999145120 0.416774680 0.666812480 0.999166330 0.166722090 0.916776720 0.999040260 0.916658920 0.416677990 0.999154820 0.916555220 0.166626350 0.999016490 0.666742870 0.416719350 0.999042400 0.166653390 0.166710840 0.999148720 0.916591320 0.917033710 0.999056550 0.916606580 0.666959700 0.999162730 0.666740210 0.916793240 0.999045790 0.166688030 0.666917610 0.999183230 0.667011680 0.166636840 0.999027950 0.416902250 0.416718620 0.999177170 0.416923440 0.166654300 0.999160900 0.166728190 0.416767600 0.999064120 0.750198180 0.749729300 0.078596000 0.750208930 0.500166710 0.078564610 0.500175540 0.749950770 0.078797920 0.000904400 0.499486640 0.079074830 0.499929150 0.999988820 0.078571380 0.249551540 0.250670350 0.078988610 0.250296830 0.000077400 0.078525130 0.000787590 0.250602160 0.078820970 0.500068960 0.500246020 0.078540300 0.250281230 0.750002830 0.078563250 0.249700840 0.499621910 0.078921270 0.000586580 0.749026760 0.078703800 0.750516310 0.249681450 0.078561560 0.750213390 0.000194660 0.078570960 0.499219370 0.250371070 0.078670800 0.999979750 0.000234100 0.078522430 0.332746840 0.333180300 0.156176650 0.084317690 0.582046960 0.156411480 0.084534560 0.333514380 0.156625780 0.833770930 0.582905570 0.155823600 0.584151270 0.083046110 0.155613790 0.584123600 0.832917420 0.155725890 0.333996300 0.082552110 0.155738900 0.834157080 0.832924750 0.155592980 0.584043270 0.582485920 0.155843780 0.584513950 0.332230800 0.155440000 0.333905910 0.583139290 0.155660200 0.834260450 0.332588460 0.155606010 0.333651970 0.832885740 0.155781090 0.083541750 0.083121250 0.155570660 0.083371170 0.833188630 0.155532990 0.833946390 0.082844230 0.155951150 0.419952690 0.415313670 0.233543080 0.419658270 0.163214860 0.234441650 0.168219000 0.414582640 0.236321390 0.668283240 0.165139460 0.235116200 0.167912430 0.667176650 0.234453430 0.917680700 0.915678260 0.234853060 0.916114140 0.666891260 0.234649770 0.668026490 0.915243990 0.234742930 0.168067520 0.163340800 0.234499470 0.915885280 0.415644410 0.234619510 0.917633520 0.165300720 0.234844050 0.668030700 0.415405480 0.234920980 0.418119800 0.914716160 0.234784530 0.418036570 0.665548830 0.235295100 0.167835160 0.915280760 0.234723680 0.667337210 0.665606600 0.234873390 0.476541120 0.350206360 0.331072050 0.396463100 0.514076630 0.316037400 0.250319280 0.430962590 0.323081080 0.085960870 0.509162750 0.321066500 0.383796590 0.437733430 0.331636310 0.167656150 0.420555510 0.313957550 0.526955320 0.471073360 0.404407360 0.285783240 0.596921680 0.429371200 0.402525640 0.467596730 0.420637420 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 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 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) 0.66665098 0.66682123 0.99915100 0.41676849 0.91669632 0.99914512 0.41677468 0.66681248 0.99916633 0.16672209 0.91677672 0.99904026 0.91665892 0.41667799 0.99915482 0.91655522 0.16662635 0.99901649 0.66674287 0.41671935 0.99904240 0.16665339 0.16671084 0.99914872 0.91659132 0.91703371 0.99905655 0.91660658 0.66695970 0.99916273 0.66674021 0.91679324 0.99904579 0.16668803 0.66691761 0.99918323 0.66701168 0.16663684 0.99902795 0.41690225 0.41671862 0.99917717 0.41692344 0.16665430 0.99916090 0.16672819 0.41676760 0.99906412 0.75019818 0.74972930 0.07859600 0.75020893 0.50016671 0.07856461 0.50017554 0.74995077 0.07879792 0.00090440 0.49948664 0.07907483 0.49992915 0.99998882 0.07857138 0.24955154 0.25067035 0.07898861 0.25029683 0.00007740 0.07852513 0.00078759 0.25060216 0.07882097 0.50006896 0.50024602 0.07854030 0.25028123 0.75000283 0.07856325 0.24970084 0.49962191 0.07892127 0.00058658 0.74902676 0.07870380 0.75051631 0.24968145 0.07856156 0.75021339 0.00019466 0.07857096 0.49921937 0.25037107 0.07867080 0.99997975 0.00023410 0.07852243 0.33274684 0.33318030 0.15617665 0.08431769 0.58204696 0.15641148 0.08453456 0.33351438 0.15662578 0.83377093 0.58290557 0.15582360 0.58415127 0.08304611 0.15561379 0.58412360 0.83291742 0.15572589 0.33399630 0.08255211 0.15573890 0.83415708 0.83292475 0.15559298 0.58404327 0.58248592 0.15584378 0.58451395 0.33223080 0.15544000 0.33390591 0.58313929 0.15566020 0.83426045 0.33258846 0.15560601 0.33365197 0.83288574 0.15578109 0.08354175 0.08312125 0.15557066 0.08337117 0.83318863 0.15553299 0.83394639 0.08284423 0.15595115 0.41995269 0.41531367 0.23354308 0.41965827 0.16321486 0.23444165 0.16821900 0.41458264 0.23632139 0.66828324 0.16513946 0.23511620 0.16791243 0.66717665 0.23445343 0.91768070 0.91567826 0.23485306 0.91611414 0.66689126 0.23464977 0.66802649 0.91524399 0.23474293 0.16806752 0.16334080 0.23449947 0.91588528 0.41564441 0.23461951 0.91763352 0.16530072 0.23484405 0.66803070 0.41540548 0.23492098 0.41811980 0.91471616 0.23478453 0.41803657 0.66554883 0.23529510 0.16783516 0.91528076 0.23472368 0.66733721 0.66560660 0.23487339 0.47654112 0.35020636 0.33107205 0.39646310 0.51407663 0.31603740 0.25031928 0.43096259 0.32308108 0.08596087 0.50916275 0.32106650 0.38379659 0.43773343 0.33163631 0.16765615 0.42055551 0.31395755 0.52695532 0.47107336 0.40440736 0.28578324 0.59692168 0.42937120 0.40252564 0.46759673 0.42063742 position of ions in cartesian coordinates (Angst): 11.08758288 6.40250874 29.02774452 9.70233077 8.80169367 29.02757370 8.31718083 6.40242473 29.02818990 6.93053704 8.80246563 29.02452726 12.47273937 4.00074915 29.02785550 11.08544090 1.59986907 29.02383668 9.70217440 4.00114627 29.02458943 2.77182267 1.60068031 29.02767828 15.24568681 8.80493313 29.02500052 13.85958322 6.40383826 29.02808531 12.47427950 8.80262425 29.02468792 5.54507794 6.40343414 29.02868088 8.31883478 1.59996979 29.02416962 6.93221238 4.00113927 29.02850483 5.54622826 1.60013743 29.02803214 4.15882912 4.00160955 29.02522045 12.47345907 7.19855364 2.28340322 11.09014052 4.80236919 2.28249126 9.70271078 7.20068010 2.28926948 2.77890620 4.79583947 2.29731438 11.08605250 9.60142969 2.28268795 4.15633152 2.40682065 2.29480948 2.77544499 0.00074316 2.28134427 1.39793247 2.40616592 2.28993914 8.31730334 4.80313069 2.28178500 6.93244615 7.20117995 2.28245175 5.53803731 4.79713827 2.29285310 4.15869574 7.19180818 2.28653507 9.70499590 2.39732569 2.28240265 8.31861991 0.00186904 2.28267575 6.92271473 2.40394710 2.28557634 11.08797320 0.00224772 2.28126583 5.53609927 3.19904299 4.53730807 4.16137001 5.58854545 4.54413045 2.78604650 3.20225067 4.55035638 12.47524279 5.59678942 4.52705112 6.93678867 0.79737030 4.52095563 11.09335600 7.99728746 4.52421241 4.16060707 0.79262714 4.52459038 13.86549282 7.99735784 4.52035105 9.70421089 5.59276014 4.52763740 8.32215253 3.18992633 4.51590661 6.93458492 5.59903349 4.52230395 11.09304967 3.19336042 4.52072960 8.31622647 7.99698328 4.52581610 1.38699752 0.79809176 4.51970260 5.54306733 7.99989149 4.51860820 9.70512307 0.79543194 4.53075675 6.95824403 3.98764959 6.78498932 5.55748268 1.56711352 6.81109494 4.16324536 3.98063057 6.86570592 8.32463178 1.58559264 6.83069224 5.56008871 6.40592132 6.81143718 15.25025078 8.79191873 6.82304739 13.85374420 6.40318113 6.81714133 12.47995217 8.78774907 6.81984785 2.76881934 1.56832274 6.81277475 12.45843250 3.99082520 6.81626220 11.09004734 1.58714099 6.82278563 9.70916907 3.98853110 6.82502063 9.70633569 8.78268109 6.82105643 8.32416630 6.39029174 6.83588972 6.93458475 8.78810212 6.81928859 11.08845781 6.39084642 6.82363803 7.22471518 3.36251934 9.61844094 7.24530483 4.93592580 9.18164813 5.16428439 4.13790327 9.38628401 3.77555781 4.88874500 9.32775560 6.68166779 4.20291374 9.63483406 4.19011541 4.03797931 9.12122347 8.45367254 4.52302831 11.74900844 6.47745568 5.73136562 12.47426815 7.05486060 4.48964732 12.22053080 -------------------------------------------------------------------------------------------------------- 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) : 0.4215275E+04 (-0.2538023E+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] -14402.017380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211438 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399761.19942386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56799388 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00358505 eigenvalues EBANDS = 2458.04120061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.27457912 eV energy without entropy = 4215.27099407 energy(sigma->0) = 4215.27338410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4321055E+04 (-0.3924424E+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] -14402.017380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211438 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399761.19942386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56799388 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00110400 eigenvalues EBANDS = -1863.00896636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.78027690 eV energy without entropy = -105.77917290 energy(sigma->0) = -105.77990890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3215450E+03 (-0.3006709E+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] -14402.017380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211438 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399761.19942386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56799388 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01362036 eigenvalues EBANDS = -2184.56872546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.32531164 eV energy without entropy = -427.33893200 energy(sigma->0) = -427.32985176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8463563E+01 (-0.8368317E+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] -14402.017380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211438 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399761.19942386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56799388 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01526308 eigenvalues EBANDS = -2193.03393085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.78887431 eV energy without entropy = -435.80413739 energy(sigma->0) = -435.79396200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.2840111E+00 (-0.2833451E+00) number of electron 674.0000013 magnetization 69.8793240 augmentation part 188.3695666 magnetization 53.6119416 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14402.017380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10051E+02 rms(broyden)= 0.10050E+02 rms(prec ) = 0.10125E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211438 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399761.19942386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56799388 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01529578 eigenvalues EBANDS = -2193.31797464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.07288541 eV energy without entropy = -436.08818119 energy(sigma->0) = -436.07798400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.5013154E+02 (-0.1110566E+02) number of electron 674.0000014 magnetization 66.9306413 augmentation part 199.1734556 magnetization 48.7522095 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.646485 electrons x Angstroem Tr[quadrupol] -14387.406535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012227 eV added-field ion interaction 9.780520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70961E+01 rms(broyden)= 0.70956E+01 rms(prec ) = 0.74203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 0.9660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.42047536 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -398904.15607846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75377235 PAW double counting = 52145.00696120 -50437.01801134 entropy T*S EENTRO = 0.00491899 eigenvalues EBANDS = -2925.31057032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.94134686 eV energy without entropy = -385.94626585 energy(sigma->0) = -385.94298653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10518 total energy-change (2. order) :-0.2309849E+03 (-0.2456375E+02) number of electron 674.0000013 magnetization 64.9966485 augmentation part 188.2846829 magnetization 44.6001661 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -4.429755 electrons x Angstroem Tr[quadrupol] -14410.614861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.574060 eV added-field ion interaction -93.450051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11422E+02 rms(broyden)= 0.11422E+02 rms(prec ) = 0.14479E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7340 1.2134 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1259.62807124 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399820.80141111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.46496475 PAW double counting = 56714.80805671 -55045.24651820 entropy T*S EENTRO = -0.02033754 eigenvalues EBANDS = -2086.11620861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -616.92619741 eV energy without entropy = -616.90585987 energy(sigma->0) = -616.91941823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) : 0.8503491E+02 (-0.1212619E+02) number of electron 674.0000015 magnetization 62.6377502 augmentation part 196.4320958 magnetization 49.6386073 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.672007 electrons x Angstroem Tr[quadrupol] -14412.545585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.394462 eV added-field ion interaction 132.243833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93362E+01 rms(broyden)= 0.93358E+01 rms(prec ) = 0.11417E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7198 1.5783 0.4131 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1485.50155283 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399454.64313376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.79042855 PAW double counting = 59180.92959604 -57540.47019510 entropy T*S EENTRO = -0.01875116 eigenvalues EBANDS = -2564.33796973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -531.89128698 eV energy without entropy = -531.87253582 energy(sigma->0) = -531.88503659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) : 0.1446866E+03 (-0.6318877E+01) number of electron 674.0000014 magnetization 60.1036969 augmentation part 202.4176070 magnetization 46.7889113 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.148451 electrons x Angstroem Tr[quadrupol] -14389.979731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000645 eV added-field ion interaction 4.903397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40599E+01 rms(broyden)= 0.40596E+01 rms(prec ) = 0.50706E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7600 1.9035 0.5940 0.4020 0.1407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.55493431 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -398884.15054514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.08838054 PAW double counting = 61545.28617155 -59930.95126174 entropy T*S EENTRO = -0.02575987 eigenvalues EBANDS = -2840.36376242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.20465741 eV energy without entropy = -387.17889754 energy(sigma->0) = -387.19607079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10041 total energy-change (2. order) : 0.9012960E+01 (-0.2151983E+01) number of electron 674.0000015 magnetization 58.6524386 augmentation part 201.4751360 magnetization 41.1957006 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.280836 electrons x Angstroem Tr[quadrupol] -14401.702729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002307 eV added-field ion interaction 9.276126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29571E+01 rms(broyden)= 0.29569E+01 rms(prec ) = 0.35668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7451 2.0716 0.6540 0.4308 0.4308 0.1382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.92600029 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399226.83350972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.24159348 PAW double counting = 62109.74231988 -60490.10816721 entropy T*S EENTRO = -0.00650138 eigenvalues EBANDS = -2500.51061797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.19169727 eV energy without entropy = -378.18519589 energy(sigma->0) = -378.18953014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10011 total energy-change (2. order) :-0.2498773E+01 (-0.1067833E+01) number of electron 674.0000014 magnetization 57.2456806 augmentation part 201.2705214 magnetization 40.5468369 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.363836 electrons x Angstroem Tr[quadrupol] -14397.916290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003873 eV added-field ion interaction -10.932101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24563E+01 rms(broyden)= 0.24561E+01 rms(prec ) = 0.30066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7010 2.0632 0.6903 0.6903 0.1373 0.3290 0.2958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.71620836 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399182.52489917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.56748817 PAW double counting = 62457.19646886 -60839.93334215 entropy T*S EENTRO = -0.00384639 eigenvalues EBANDS = -2523.06573372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.69047068 eV energy without entropy = -380.68662429 energy(sigma->0) = -380.68918855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9981 total energy-change (2. order) : 0.1171252E+01 (-0.3424015E+00) number of electron 674.0000014 magnetization 56.2419512 augmentation part 200.7272527 magnetization 39.7248898 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.512533 electrons x Angstroem Tr[quadrupol] -14402.378825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007685 eV added-field ion interaction 18.458387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18876E+01 rms(broyden)= 0.18874E+01 rms(prec ) = 0.23649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6785 1.9632 0.8089 0.8089 0.4071 0.4071 0.1364 0.2182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.10288351 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399284.79612742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.24101792 PAW double counting = 62499.84111044 -60881.07548834 entropy T*S EENTRO = 0.00331258 eigenvalues EBANDS = -2450.19311307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.51921902 eV energy without entropy = -379.52253161 energy(sigma->0) = -379.52032322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9972 total energy-change (2. order) : 0.3078385E+00 (-0.1244725E+00) number of electron 674.0000014 magnetization 55.0258105 augmentation part 200.7044149 magnetization 38.6800110 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.234173 electrons x Angstroem Tr[quadrupol] -14400.706937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001604 eV added-field ion interaction 6.337468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11265E+01 rms(broyden)= 0.11265E+01 rms(prec ) = 0.11646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6534 1.9203 0.9074 0.9074 0.4048 0.4048 0.3283 0.1365 0.2178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.98804542 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399265.18906866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.18921742 PAW double counting = 62325.22632232 -60704.73737126 entropy T*S EENTRO = -0.00045912 eigenvalues EBANDS = -2458.04525201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.21138053 eV energy without entropy = -379.21092142 energy(sigma->0) = -379.21122749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10362 total energy-change (2. order) :-0.2424080E+01 (-0.6020822E-01) number of electron 674.0000014 magnetization 52.0248271 augmentation part 200.7035563 magnetization 35.8520788 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.186442 electrons x Angstroem Tr[quadrupol] -14400.657642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001017 eV added-field ion interaction 5.601998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98089E+00 rms(broyden)= 0.98086E+00 rms(prec ) = 0.10474E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 1.8528 1.2433 1.2433 0.5204 0.4601 0.4601 0.1365 0.2431 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25316272 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399269.03174706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.35117184 PAW double counting = 62230.21111174 -60608.62061990 entropy T*S EENTRO = 0.00477021 eigenvalues EBANDS = -2455.16049585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.63546094 eV energy without entropy = -381.64023115 energy(sigma->0) = -381.63705101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10727 total energy-change (2. order) :-0.4849878E+01 (-0.8220685E-01) number of electron 674.0000014 magnetization 49.8405406 augmentation part 200.8285093 magnetization 33.9111085 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.074021 electrons x Angstroem Tr[quadrupol] -14400.688139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction 1.561539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13991E+01 rms(broyden)= 0.13990E+01 rms(prec ) = 0.17404E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6922 1.7173 1.3226 1.3226 0.6587 0.4852 0.4852 0.3431 0.1365 0.2442 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21356038 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399283.81283159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.95464481 PAW double counting = 62253.36661828 -60631.68626060 entropy T*S EENTRO = -0.00654542 eigenvalues EBANDS = -2438.87171045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.48533922 eV energy without entropy = -386.47879380 energy(sigma->0) = -386.48315741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10694 total energy-change (2. order) :-0.9880415E+00 (-0.7269750E-01) number of electron 674.0000014 magnetization 46.8916679 augmentation part 200.5196537 magnetization 31.5115655 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.190047 electrons x Angstroem Tr[quadrupol] -14402.228739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001057 eV added-field ion interaction 3.442197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83221E+00 rms(broyden)= 0.83218E+00 rms(prec ) = 0.93027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 1.8170 1.6687 0.9586 0.9586 0.5791 0.5791 0.3755 0.3415 0.1365 0.2222 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.09332234 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399334.91197336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.09170158 PAW double counting = 62324.72611933 -60702.93453671 entropy T*S EENTRO = 0.00598963 eigenvalues EBANDS = -2389.90118885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.47338067 eV energy without entropy = -387.47937031 energy(sigma->0) = -387.47537722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11190 total energy-change (2. order) :-0.4522045E+01 (-0.9130017E-01) number of electron 674.0000014 magnetization 43.5726513 augmentation part 200.3228368 magnetization 29.0647107 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.209643 electrons x Angstroem Tr[quadrupol] -14403.776711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001286 eV added-field ion interaction 3.797131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60210E+00 rms(broyden)= 0.60206E+00 rms(prec ) = 0.61252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7337 1.8634 1.8634 1.0831 1.0831 0.5957 0.5957 0.4253 0.4253 0.1365 0.3017 0.2234 0.2072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.44802759 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399380.41036264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.70143004 PAW double counting = 62381.78250689 -60760.25623869 entropy T*S EENTRO = -0.01466746 eigenvalues EBANDS = -2345.60330714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.99542605 eV energy without entropy = -391.98075859 energy(sigma->0) = -391.99053690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) :-0.4030779E+01 (-0.9062197E-01) number of electron 674.0000014 magnetization 38.9903050 augmentation part 200.2474571 magnetization 25.4631229 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.101739 electrons x Angstroem Tr[quadrupol] -14405.180027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000303 eV added-field ion interaction 4.271125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55350E+00 rms(broyden)= 0.55349E+00 rms(prec ) = 0.56674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7879 2.2499 2.2499 1.1454 1.1454 0.6446 0.6446 0.4831 0.4831 0.1365 0.3464 0.2826 0.2243 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.92300433 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399413.34796222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.85965246 PAW double counting = 62372.35933299 -60751.01166171 entropy T*S EENTRO = -0.02174328 eigenvalues EBANDS = -2314.14401289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.02620496 eV energy without entropy = -396.00446168 energy(sigma->0) = -396.01895720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12132 total energy-change (2. order) :-0.4272695E+01 (-0.1442748E+00) number of electron 674.0000014 magnetization 33.2033901 augmentation part 200.2333173 magnetization 21.4126191 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.088637 electrons x Angstroem Tr[quadrupol] -14406.525637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction -4.250023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54705E+00 rms(broyden)= 0.54703E+00 rms(prec ) = 0.59382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8747 3.5598 2.2121 1.2759 1.2759 0.6517 0.6517 0.5785 0.4508 0.4508 0.1365 0.3178 0.2068 0.2226 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.40192914 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399448.10118278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.06214692 PAW double counting = 62302.46463726 -60681.03867259 entropy T*S EENTRO = -0.01923617 eigenvalues EBANDS = -2272.42570726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.29890013 eV energy without entropy = -400.27966396 energy(sigma->0) = -400.29248807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12773 total energy-change (2. order) :-0.4772249E+01 (-0.2103286E+00) number of electron 674.0000014 magnetization 28.0108982 augmentation part 200.0906475 magnetization 18.4011739 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.244130 electrons x Angstroem Tr[quadrupol] -14408.767473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001744 eV added-field ion interaction -10.977257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55692E+00 rms(broyden)= 0.55691E+00 rms(prec ) = 0.58671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9248 4.6695 2.2504 1.3264 1.3264 0.7181 0.7181 0.5289 0.4684 0.4684 0.1365 0.3305 0.2839 0.2216 0.2216 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.67318184 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399499.40958878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.80237863 PAW double counting = 62187.63418798 -60565.65308852 entropy T*S EENTRO = -0.01197435 eigenvalues EBANDS = -2216.46343103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.07114888 eV energy without entropy = -405.05917452 energy(sigma->0) = -405.06715743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12353 total energy-change (2. order) :-0.3689170E+01 (-0.1528137E+00) number of electron 674.0000014 magnetization 24.5814712 augmentation part 199.9163889 magnetization 17.0033803 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.378560 electrons x Angstroem Tr[quadrupol] -14410.711919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004192 eV added-field ion interaction -17.021913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52004E+00 rms(broyden)= 0.52002E+00 rms(prec ) = 0.53811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 5.0491 2.3032 1.3417 1.3417 0.7526 0.7526 0.4807 0.4807 0.4818 0.1365 0.3403 0.3295 0.2533 0.2286 0.2037 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.62607653 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399539.95600352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.11046257 PAW double counting = 62075.53388566 -60452.97344385 entropy T*S EENTRO = -0.02630282 eigenvalues EBANDS = -2171.43217836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.76031843 eV energy without entropy = -408.73401562 energy(sigma->0) = -408.75155083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11520 total energy-change (2. order) :-0.2114046E+01 (-0.6338044E-01) number of electron 674.0000014 magnetization 22.6738008 augmentation part 199.8454952 magnetization 16.6824287 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.478878 electrons x Angstroem Tr[quadrupol] -14411.771016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006709 eV added-field ion interaction -20.103919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50841E+00 rms(broyden)= 0.50840E+00 rms(prec ) = 0.51715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8659 5.0294 2.2936 1.3393 1.3393 0.7546 0.7546 0.4848 0.4848 0.4818 0.3555 0.3228 0.1365 0.2552 0.2271 0.2044 0.1861 0.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.54155452 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399555.35268755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45286351 PAW double counting = 61991.14314015 -60368.23271516 entropy T*S EENTRO = -0.03268613 eigenvalues EBANDS = -2153.75101871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87436402 eV energy without entropy = -410.84167789 energy(sigma->0) = -410.86346864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10898 total energy-change (2. order) :-0.9044875E+00 (-0.1907910E-01) number of electron 674.0000014 magnetization 24.5901093 augmentation part 199.8300084 magnetization 19.6081485 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.536245 electrons x Angstroem Tr[quadrupol] -14412.244537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008412 eV added-field ion interaction -20.912281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52960E+00 rms(broyden)= 0.52960E+00 rms(prec ) = 0.53987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9245 5.0430 2.2050 1.4963 1.2795 1.2795 0.8346 0.8346 0.5535 0.5535 0.4663 0.4215 0.3646 0.1365 0.3061 0.2563 0.2234 0.2063 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.73148834 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399558.44619162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.72441379 PAW double counting = 61944.42856073 -60321.40378125 entropy T*S EENTRO = -0.02907120 eigenvalues EBANDS = -2150.14145564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77885149 eV energy without entropy = -411.74978029 energy(sigma->0) = -411.76916109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10589 total energy-change (2. order) : 0.5511710E+00 (-0.1126321E-01) number of electron 674.0000014 magnetization 27.2122105 augmentation part 199.8524945 magnetization 21.0707860 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.509409 electrons x Angstroem Tr[quadrupol] -14411.855536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007592 eV added-field ion interaction -19.865757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52240E+00 rms(broyden)= 0.52240E+00 rms(prec ) = 0.54410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9765 5.4694 2.4963 2.2196 1.2513 1.2513 0.8735 0.8735 0.6031 0.6031 0.5095 0.4093 0.4093 0.1365 0.3132 0.2679 0.2568 0.2237 0.2062 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.77883357 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399556.50470545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.19509519 PAW double counting = 61978.65189674 -60355.65959582 entropy T*S EENTRO = -0.03221483 eigenvalues EBANDS = -2153.01417529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22768053 eV energy without entropy = -411.19546570 energy(sigma->0) = -411.21694225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) : 0.6246070E+00 (-0.1695326E-01) number of electron 674.0000014 magnetization 29.5418213 augmentation part 199.8812388 magnetization 21.8066820 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.517858 electrons x Angstroem Tr[quadrupol] -14411.436998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007845 eV added-field ion interaction -20.195243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57496E+00 rms(broyden)= 0.57496E+00 rms(prec ) = 0.64115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0763 6.4723 3.7044 2.3116 1.3054 1.3054 0.9055 0.9055 0.6823 0.6063 0.6063 0.4419 0.4419 0.3424 0.1365 0.3077 0.2570 0.2237 0.2062 0.1835 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.44909343 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399554.77429427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.93033014 PAW double counting = 61994.32715980 -60371.22668779 entropy T*S EENTRO = -0.01984277 eigenvalues EBANDS = -2154.64601748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60307357 eV energy without entropy = -410.58323080 energy(sigma->0) = -410.59645931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11825 total energy-change (2. order) :-0.3085262E-01 (-0.1946895E-01) number of electron 674.0000014 magnetization 33.7339165 augmentation part 199.8747325 magnetization 24.7974885 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.564242 electrons x Angstroem Tr[quadrupol] -14411.626636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009314 eV added-field ion interaction -22.004124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58160E+00 rms(broyden)= 0.58159E+00 rms(prec ) = 0.63021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 6.3492 5.4019 2.3614 1.3264 1.3264 0.9633 0.9633 0.6243 0.6243 0.6003 0.4621 0.4621 0.3534 0.1365 0.3102 0.2671 0.2631 0.2235 0.2063 0.1825 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.63874367 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399558.82467219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.25940323 PAW double counting = 61959.73361032 -60336.43411091 entropy T*S EENTRO = -0.00692266 eigenvalues EBANDS = -2149.35716302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.63392619 eV energy without entropy = -410.62700353 energy(sigma->0) = -410.63161864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10955 total energy-change (2. order) : 0.5323203E+00 (-0.1400651E-01) number of electron 674.0000014 magnetization 27.9314106 augmentation part 199.8660060 magnetization 17.9160239 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.535148 electrons x Angstroem Tr[quadrupol] -14411.391706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008378 eV added-field ion interaction -20.869525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67787E+00 rms(broyden)= 0.67787E+00 rms(prec ) = 0.68761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0478 7.3842 3.3403 2.3281 1.3429 1.3429 0.9478 0.9478 0.4335 0.7247 0.5972 0.5972 0.4548 0.4548 0.3653 0.1365 0.3121 0.2950 0.2575 0.2236 0.2062 0.1822 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.77427909 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399555.62758636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.01008717 PAW double counting = 61981.18439922 -60357.98131709 entropy T*S EENTRO = -0.00772185 eigenvalues EBANDS = -2153.81093139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10160585 eV energy without entropy = -410.09388400 energy(sigma->0) = -410.09903190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11702 total energy-change (2. order) :-0.1207847E+01 (-0.2811693E-01) number of electron 674.0000014 magnetization 23.1085572 augmentation part 199.8547651 magnetization 14.6724387 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.585951 electrons x Angstroem Tr[quadrupol] -14412.191971 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010044 eV added-field ion interaction -22.850726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54643E+00 rms(broyden)= 0.54642E+00 rms(prec ) = 0.56386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 9.5103 2.2424 1.6932 1.6932 1.4410 1.4410 0.9734 0.9734 0.7107 0.7107 0.5431 0.5431 0.4271 0.4271 0.1365 0.3512 0.3106 0.2635 0.2528 0.2237 0.2062 0.1819 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.79141116 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399560.96920188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.66768023 PAW double counting = 61923.66108891 -60300.43486344 entropy T*S EENTRO = -0.00654173 eigenvalues EBANDS = -2146.37621162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.30945302 eV energy without entropy = -411.30291129 energy(sigma->0) = -411.30727244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12430 total energy-change (2. order) :-0.9864145E+00 (-0.3781120E-01) number of electron 674.0000014 magnetization 20.0619208 augmentation part 199.9248576 magnetization 13.5862687 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.549002 electrons x Angstroem Tr[quadrupol] -14412.453560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008818 eV added-field ion interaction -19.771781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53004E+00 rms(broyden)= 0.53003E+00 rms(prec ) = 0.53908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 11.0390 2.1910 1.8905 1.8905 1.5543 1.5543 1.0197 1.0197 0.7397 0.7397 0.5384 0.5384 0.4352 0.4123 0.4123 0.1365 0.3352 0.3094 0.2565 0.2565 0.2236 0.2062 0.1820 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.87158372 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399544.03022514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.53377909 PAW double counting = 61917.54568586 -60294.87306573 entropy T*S EENTRO = -0.02825060 eigenvalues EBANDS = -2165.67256004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.29586748 eV energy without entropy = -412.26761688 energy(sigma->0) = -412.28645062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11498 total energy-change (2. order) :-0.1210697E+01 (-0.1582566E-01) number of electron 674.0000014 magnetization 14.4558281 augmentation part 199.9324365 magnetization 9.3753085 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.512688 electrons x Angstroem Tr[quadrupol] -14411.796946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007690 eV added-field ion interaction -18.463955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54446E+00 rms(broyden)= 0.54445E+00 rms(prec ) = 0.55503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2654 13.7051 2.2065 1.8932 1.8932 1.6793 1.6793 1.0693 1.0693 0.7502 0.7502 0.5632 0.5632 0.5297 0.4446 0.4446 0.3583 0.1365 0.3135 0.2925 0.2573 0.2481 0.2236 0.2062 0.1820 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.18053694 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399511.02073196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09407067 PAW double counting = 61948.48753465 -60326.27993000 entropy T*S EENTRO = -0.02982364 eigenvalues EBANDS = -2199.29540629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50656427 eV energy without entropy = -413.47674063 energy(sigma->0) = -413.49662306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12110 total energy-change (2. order) :-0.1247913E+01 (-0.2387905E-01) number of electron 674.0000014 magnetization 10.1458332 augmentation part 199.9492922 magnetization 7.4168947 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.523260 electrons x Angstroem Tr[quadrupol] -14411.516738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008010 eV added-field ion interaction -18.844694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55739E+00 rms(broyden)= 0.55738E+00 rms(prec ) = 0.56985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 16.0910 2.2010 1.7885 1.7885 1.7416 1.7416 1.1172 1.1172 0.7891 0.7891 0.5854 0.5854 0.5399 0.4530 0.4530 0.3837 0.1365 0.3303 0.3068 0.2575 0.2575 0.2236 0.1819 0.1760 0.2060 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.79947802 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399480.23421046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58144581 PAW double counting = 61921.35865803 -60299.21832119 entropy T*S EENTRO = -0.00247413 eigenvalues EBANDS = -2229.39623841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75447697 eV energy without entropy = -414.75200284 energy(sigma->0) = -414.75365226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.8998080E+00 (-0.1310258E-01) number of electron 674.0000014 magnetization 7.1117852 augmentation part 199.9774002 magnetization 5.4515272 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.527470 electrons x Angstroem Tr[quadrupol] -14411.537575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008139 eV added-field ion interaction -17.422569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42261E+00 rms(broyden)= 0.42260E+00 rms(prec ) = 0.43025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 16.9953 2.1623 1.7112 1.7112 1.7398 1.7398 1.1636 1.1636 0.8131 0.8131 0.6029 0.6029 0.4970 0.4970 0.4356 0.4356 0.3420 0.1365 0.3060 0.2822 0.2573 0.2237 0.2389 0.2062 0.1819 0.1761 0.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.22147378 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399463.15625657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.52239671 PAW double counting = 61896.19284336 -60274.08205622 entropy T*S EENTRO = 0.01405994 eigenvalues EBANDS = -2247.72393129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65428493 eV energy without entropy = -415.66834487 energy(sigma->0) = -415.65897157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10574 total energy-change (2. order) :-0.3103477E+00 (-0.5067757E-02) number of electron 674.0000014 magnetization 6.6980174 augmentation part 200.0107253 magnetization 5.4450906 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.512271 electrons x Angstroem Tr[quadrupol] -14411.483943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007677 eV added-field ion interaction -13.863701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28209E+00 rms(broyden)= 0.28209E+00 rms(prec ) = 0.28886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 17.0073 2.1533 1.7069 1.7069 1.7375 1.7375 1.1663 1.1663 0.8110 0.8110 0.6055 0.6055 0.4928 0.4928 0.4500 0.4147 0.3378 0.1365 0.3045 0.2710 0.2574 0.2061 0.2232 0.2207 0.1819 0.1761 0.1595 0.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.78080415 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399448.82654268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09327743 PAW double counting = 61896.37779712 -60274.41242779 entropy T*S EENTRO = 0.01425746 eigenvalues EBANDS = -2265.34898371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96463267 eV energy without entropy = -415.97889013 energy(sigma->0) = -415.96938515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10623 total energy-change (2. order) :-0.3075657E-01 (-0.8245877E-03) number of electron 674.0000014 magnetization 5.8749426 augmentation part 200.0222429 magnetization 4.6813256 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.502777 electrons x Angstroem Tr[quadrupol] -14411.362639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007395 eV added-field ion interaction -12.106671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25506E+00 rms(broyden)= 0.25506E+00 rms(prec ) = 0.26032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 18.1018 1.9581 1.7643 1.7643 1.5616 1.5616 1.2522 1.2522 1.0241 1.0241 0.7973 0.7973 0.5840 0.5840 0.4788 0.4788 0.4449 0.4449 0.1365 0.3372 0.3122 0.2816 0.2236 0.2562 0.2477 0.2062 0.1819 0.1760 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.53811587 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399442.32790558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.02482529 PAW double counting = 61904.18399350 -60282.30273251 entropy T*S EENTRO = 0.01291895 eigenvalues EBANDS = -2273.48179011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99538923 eV energy without entropy = -416.00830818 energy(sigma->0) = -415.99969555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11191 total energy-change (2. order) :-0.3158783E+00 (-0.1947802E-02) number of electron 674.0000014 magnetization 4.3796697 augmentation part 200.0682223 magnetization 3.3723971 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.459504 electrons x Angstroem Tr[quadrupol] -14410.532125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006177 eV added-field ion interaction -11.064671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21221E+00 rms(broyden)= 0.21221E+00 rms(prec ) = 0.22039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 20.0420 2.2528 2.2528 1.6733 1.6733 1.3927 1.3927 1.3824 1.0916 1.0916 0.8093 0.8093 0.5967 0.5967 0.5204 0.5204 0.4280 0.4280 0.1365 0.3456 0.3190 0.3049 0.2236 0.2640 0.2558 0.2470 0.2062 0.1820 0.1760 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.58133442 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399413.33252569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52981582 PAW double counting = 61934.76972568 -60313.28867029 entropy T*S EENTRO = 0.01037267 eigenvalues EBANDS = -2302.93850545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31126748 eV energy without entropy = -416.32164015 energy(sigma->0) = -416.31472504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11850 total energy-change (2. order) :-0.2771542E+00 (-0.3018066E-02) number of electron 674.0000014 magnetization 3.3094724 augmentation part 200.1304809 magnetization 2.5431779 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.399747 electrons x Angstroem Tr[quadrupol] -14409.653538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004675 eV added-field ion interaction -7.240369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16176E+00 rms(broyden)= 0.16175E+00 rms(prec ) = 0.17698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4099 21.0075 2.5274 2.5274 1.7313 1.7313 1.3973 1.3973 1.2517 1.1154 1.1154 0.8277 0.8277 0.6060 0.6060 0.5475 0.5475 0.4332 0.4332 0.3615 0.1365 0.3344 0.3124 0.2792 0.2544 0.2501 0.2236 0.2062 0.1819 0.1760 0.1920 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.40713844 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399377.27620374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02689228 PAW double counting = 61966.52338008 -60345.52037192 entropy T*S EENTRO = 0.00553596 eigenvalues EBANDS = -2342.11197812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58842165 eV energy without entropy = -416.59395761 energy(sigma->0) = -416.59026697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10977 total energy-change (2. order) :-0.1439901E+00 (-0.1510073E-02) number of electron 674.0000014 magnetization 2.4648658 augmentation part 200.1621583 magnetization 1.9395960 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.348781 electrons x Angstroem Tr[quadrupol] -14408.366320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003559 eV added-field ion interaction -16.723534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11287E+00 rms(broyden)= 0.11287E+00 rms(prec ) = 0.13001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4109 21.4329 2.7574 2.7574 1.7911 1.7911 1.4084 1.4084 1.2013 1.1282 1.1282 0.8380 0.8380 0.6167 0.6167 0.5526 0.5526 0.4383 0.4383 0.4352 0.3572 0.1365 0.3170 0.3068 0.2716 0.2572 0.2463 0.2236 0.2062 0.1820 0.1760 0.1672 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.92508881 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399352.39303260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73699811 PAW double counting = 61983.46613802 -60362.71226653 entropy T*S EENTRO = 0.00434193 eigenvalues EBANDS = -2357.11686485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73241176 eV energy without entropy = -416.73675369 energy(sigma->0) = -416.73385907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11042 total energy-change (2. order) :-0.1418898E+00 (-0.1404723E-02) number of electron 674.0000014 magnetization 1.3000050 augmentation part 200.1831539 magnetization 0.9630432 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.281452 electrons x Angstroem Tr[quadrupol] -14407.283301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002317 eV added-field ion interaction -16.014408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86026E-01 rms(broyden)= 0.86023E-01 rms(prec ) = 0.10262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4308 22.2921 2.9696 2.9696 1.7472 1.7472 1.4287 1.4287 1.2173 1.1273 1.1273 0.8961 0.8961 0.7052 0.7052 0.5586 0.5586 0.5790 0.4394 0.4394 0.3924 0.1365 0.3444 0.3146 0.2979 0.2686 0.2236 0.2556 0.2482 0.2062 0.1820 0.1760 0.1669 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.63545612 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399322.57838594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47190245 PAW double counting = 61999.78592309 -60379.19729794 entropy T*S EENTRO = 0.00165374 eigenvalues EBANDS = -2387.35073848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87430159 eV energy without entropy = -416.87595533 energy(sigma->0) = -416.87485284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11348 total energy-change (2. order) :-0.1197005E+00 (-0.1580186E-02) number of electron 674.0000014 magnetization 0.6771451 augmentation part 200.1965657 magnetization 0.6162974 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.226768 electrons x Angstroem Tr[quadrupol] -14406.194377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001504 eV added-field ion interaction -12.902967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69295E-01 rms(broyden)= 0.69291E-01 rms(prec ) = 0.77376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 22.8971 3.0086 3.0086 1.7931 1.4382 1.4382 1.3459 1.3459 1.1969 1.1969 0.9964 0.9964 0.7819 0.7819 0.5677 0.5677 0.5087 0.5087 0.4340 0.4340 0.1365 0.3563 0.3425 0.3097 0.2945 0.2236 0.2616 0.2574 0.2469 0.2062 0.1820 0.1760 0.1668 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.74771047 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399289.95886117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25825716 PAW double counting = 61990.55720898 -60369.85244027 entropy T*S EENTRO = 0.00089584 eigenvalues EBANDS = -2423.10395851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99400213 eV energy without entropy = -416.99489797 energy(sigma->0) = -416.99430075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10703 total energy-change (2. order) :-0.1281557E+00 (-0.6150022E-03) number of electron 674.0000014 magnetization 0.2965860 augmentation part 200.1958911 magnetization 0.3717938 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.211831 electrons x Angstroem Tr[quadrupol] -14405.786703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001313 eV added-field ion interaction -11.421029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61411E-01 rms(broyden)= 0.61410E-01 rms(prec ) = 0.69606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 23.3729 3.1544 3.1544 2.2638 1.4432 1.4432 1.3620 1.3620 1.1093 1.1093 1.1680 0.9926 0.8416 0.8416 0.5797 0.5797 0.5648 0.5648 0.4354 0.4354 0.4009 0.1365 0.3495 0.3202 0.3074 0.2062 0.2236 0.2777 0.2629 0.2558 0.2476 0.1820 0.1760 0.1669 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.22984007 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399277.82818920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12156362 PAW double counting = 61975.87566360 -60354.99328577 entropy T*S EENTRO = 0.00127524 eigenvalues EBANDS = -2436.88621079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12215786 eV energy without entropy = -417.12343310 energy(sigma->0) = -417.12258294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10921 total energy-change (2. order) :-0.8648036E-01 (-0.5111765E-03) number of electron 674.0000014 magnetization 0.1088578 augmentation part 200.1885398 magnetization 0.2454535 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.199321 electrons x Angstroem Tr[quadrupol] -14405.366129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001162 eV added-field ion interaction -10.151820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55728E-01 rms(broyden)= 0.55727E-01 rms(prec ) = 0.64154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4535 23.7270 3.2405 2.9265 2.9265 1.4429 1.4429 1.5374 1.4369 1.4369 1.0825 1.0825 0.8952 0.8952 0.7101 0.7101 0.6306 0.5712 0.5712 0.5562 0.4414 0.4414 0.1365 0.3735 0.3482 0.3115 0.3014 0.2062 0.2236 0.2706 0.2567 0.2464 0.2513 0.1820 0.1760 0.1668 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.49919923 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399267.14164194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04667157 PAW double counting = 61967.15901917 -60346.11504230 entropy T*S EENTRO = 0.00167345 eigenvalues EBANDS = -2449.01570274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20863822 eV energy without entropy = -417.21031167 energy(sigma->0) = -417.20919603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11789 total energy-change (2. order) :-0.6229113E-01 (-0.9673684E-03) number of electron 674.0000014 magnetization 0.1300531 augmentation part 200.1815596 magnetization 0.2710160 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.172429 electrons x Angstroem Tr[quadrupol] -14404.561833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000870 eV added-field ion interaction -8.267719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48580E-01 rms(broyden)= 0.48579E-01 rms(prec ) = 0.53283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4507 23.8539 4.3997 2.6118 2.6118 1.4424 1.4424 1.7424 1.4542 1.4542 1.0669 1.0669 0.8905 0.8905 0.8201 0.8201 0.5699 0.5699 0.5804 0.5804 0.4395 0.4395 0.3826 0.1365 0.3546 0.3159 0.3018 0.3018 0.2062 0.2236 0.2670 0.2555 0.2491 0.2377 0.1820 0.1760 0.1669 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.38359272 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399246.98848330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96837976 PAW double counting = 61972.46495856 -60351.36991348 entropy T*S EENTRO = 0.00174685 eigenvalues EBANDS = -2471.08839582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27092934 eV energy without entropy = -417.27267619 energy(sigma->0) = -417.27151163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2316176E-01 (-0.3499297E-03) number of electron 674.0000014 magnetization 0.1884039 augmentation part 200.1863121 magnetization 0.3033787 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.164278 electrons x Angstroem Tr[quadrupol] -14404.119062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000790 eV added-field ion interaction -7.386735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43069E-01 rms(broyden)= 0.43068E-01 rms(prec ) = 0.45244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4313 23.8773 4.6501 2.5912 2.5912 1.8091 1.4424 1.4424 1.4687 1.4687 1.0728 1.0728 0.8673 0.8673 0.8893 0.8893 0.5684 0.5684 0.5814 0.5814 0.4403 0.4403 0.3859 0.3859 0.1365 0.3434 0.3075 0.3075 0.2715 0.2236 0.2537 0.2537 0.2437 0.2062 0.1820 0.1760 0.1669 0.1706 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.26465778 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399235.37351436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92313091 PAW double counting = 61977.41124322 -60356.34863197 entropy T*S EENTRO = 0.00137517 eigenvalues EBANDS = -2483.52953721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29409111 eV energy without entropy = -417.29546627 energy(sigma->0) = -417.29454950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) :-0.1762372E-01 (-0.1281687E-03) number of electron 674.0000014 magnetization 0.2005590 augmentation part 200.1908913 magnetization 0.2852514 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.161319 electrons x Angstroem Tr[quadrupol] -14403.903228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000761 eV added-field ion interaction -7.253707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31643E-01 rms(broyden)= 0.31642E-01 rms(prec ) = 0.32476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 23.8993 4.9906 2.6554 2.6554 1.4426 1.4426 1.7375 1.5307 1.5307 1.0870 1.0870 1.0602 1.0602 0.8770 0.8770 0.6146 0.6146 0.5585 0.5585 0.5849 0.4383 0.4383 0.4244 0.1365 0.3605 0.3346 0.3116 0.3006 0.2062 0.2236 0.2686 0.2571 0.2484 0.2459 0.1820 0.1760 0.1706 0.1668 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.39771339 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399230.10398630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89291533 PAW double counting = 61980.21165677 -60359.18437231 entropy T*S EENTRO = 0.00125280 eigenvalues EBANDS = -2488.88407988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31171483 eV energy without entropy = -417.31296763 energy(sigma->0) = -417.31213243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11632 total energy-change (2. order) :-0.7530893E-01 (-0.2991495E-03) number of electron 674.0000014 magnetization 0.0886041 augmentation part 200.1920691 magnetization 0.1262166 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.163261 electrons x Angstroem Tr[quadrupol] -14403.621642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000780 eV added-field ion interaction -7.341033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26000E-01 rms(broyden)= 0.25999E-01 rms(prec ) = 0.28784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 23.9667 6.4690 2.7887 2.7887 1.9583 1.9583 1.4427 1.4427 1.3580 1.3580 1.0859 1.0859 1.0334 0.8751 0.8751 0.6979 0.6979 0.5622 0.5622 0.5417 0.5417 0.4403 0.4403 0.3814 0.1365 0.3574 0.3170 0.3170 0.2987 0.2062 0.2236 0.2682 0.2561 0.2496 0.2441 0.1820 0.1760 0.1706 0.1669 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.31036906 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399224.06593006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81715547 PAW double counting = 61980.78195434 -60359.76491119 entropy T*S EENTRO = 0.00133348 eigenvalues EBANDS = -2494.82418022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38702376 eV energy without entropy = -417.38835724 energy(sigma->0) = -417.38746825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12603 total energy-change (2. order) :-0.1144740E+00 (-0.6919289E-03) number of electron 674.0000014 magnetization 0.0097727 augmentation part 200.1902908 magnetization 0.0288529 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.155597 electrons x Angstroem Tr[quadrupol] -14402.795944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000708 eV added-field ion interaction -12.103051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20714E-01 rms(broyden)= 0.20714E-01 rms(prec ) = 0.22220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 24.0300 8.2077 2.8236 2.8236 2.0907 2.0907 1.4428 1.4428 1.3784 1.3784 1.0933 1.0933 0.9783 0.8818 0.8818 0.7782 0.7782 0.5667 0.5667 0.5610 0.5610 0.4381 0.4381 0.3908 0.3723 0.1365 0.3352 0.3132 0.3082 0.2981 0.2062 0.2236 0.2678 0.2563 0.2493 0.2444 0.1820 0.1760 0.1706 0.1669 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.54842232 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399212.88979042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69745277 PAW double counting = 61982.77599511 -60361.75211502 entropy T*S EENTRO = 0.00111549 eigenvalues EBANDS = -2501.23976339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50149778 eV energy without entropy = -417.50261328 energy(sigma->0) = -417.50186961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11565 total energy-change (2. order) :-0.9378732E-01 (-0.2116110E-03) number of electron 674.0000014 magnetization -0.0102018 augmentation part 200.1889708 magnetization 0.0137548 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.168366 electrons x Angstroem Tr[quadrupol] -14402.802785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000829 eV added-field ion interaction -9.579921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26153E-01 rms(broyden)= 0.26152E-01 rms(prec ) = 0.34503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5275 24.0321 9.7609 2.9183 2.9183 2.0634 2.0634 1.4429 1.4429 1.4115 1.4115 1.1013 1.1013 0.9032 0.9032 0.9162 0.9162 0.8761 0.5705 0.5705 0.5750 0.5750 0.4432 0.4432 0.4003 0.4003 0.1365 0.3529 0.3289 0.3120 0.3004 0.2062 0.2236 0.2701 0.2585 0.2511 0.2511 0.2431 0.1820 0.1760 0.1706 0.1669 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.07143200 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399208.94648570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60122508 PAW double counting = 61983.19978966 -60362.17356615 entropy T*S EENTRO = 0.00098272 eigenvalues EBANDS = -2507.70584806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59528510 eV energy without entropy = -417.59626782 energy(sigma->0) = -417.59561267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10937 total energy-change (2. order) :-0.3781866E-01 (-0.7770449E-04) number of electron 674.0000014 magnetization 0.0343859 augmentation part 200.1882337 magnetization 0.0532577 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.183212 electrons x Angstroem Tr[quadrupol] -14402.908542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000982 eV added-field ion interaction -8.784730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19346E-01 rms(broyden)= 0.19346E-01 rms(prec ) = 0.26171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 23.9218 10.9620 3.0126 3.0126 2.5335 1.4429 1.4429 1.4833 1.4833 1.4768 1.0699 1.0699 1.0806 1.0806 0.9610 0.8874 0.8874 0.6230 0.6230 0.5632 0.5632 0.4840 0.4840 0.4450 0.4450 0.3913 0.1365 0.3554 0.3234 0.3141 0.2989 0.2062 0.2236 0.2688 0.2561 0.2537 0.2495 0.2435 0.1820 0.1760 0.1706 0.1669 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.86646989 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399209.80835593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56632339 PAW double counting = 61982.74581782 -60361.72706006 entropy T*S EENTRO = 0.00110084 eigenvalues EBANDS = -2507.63458507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63310376 eV energy without entropy = -417.63420460 energy(sigma->0) = -417.63347070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10942 total energy-change (2. order) :-0.1327634E-01 (-0.4744224E-04) number of electron 674.0000014 magnetization 0.0493441 augmentation part 200.1873688 magnetization 0.0488083 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.192658 electrons x Angstroem Tr[quadrupol] -14402.713258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001086 eV added-field ion interaction -14.411032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79117E-02 rms(broyden)= 0.79104E-02 rms(prec ) = 0.87122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 23.9004 11.5753 2.9979 2.9979 2.6677 1.4429 1.4429 1.5137 1.5137 1.3667 1.3230 1.0688 1.0688 1.0220 1.0220 0.8820 0.8820 0.6171 0.6171 0.6168 0.5648 0.5648 0.4443 0.4443 0.4034 0.4034 0.1365 0.3594 0.3306 0.3201 0.3037 0.3037 0.2062 0.2236 0.2689 0.2563 0.2430 0.2493 0.2493 0.1820 0.1760 0.1706 0.1669 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.24006437 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399212.58615960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56020881 PAW double counting = 61982.09374236 -60361.08451137 entropy T*S EENTRO = 0.00121611 eigenvalues EBANDS = -2499.22812614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64638009 eV energy without entropy = -417.64759620 energy(sigma->0) = -417.64678546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) :-0.5238415E-02 (-0.1873238E-04) number of electron 674.0000014 magnetization 0.0388181 augmentation part 200.1867193 magnetization 0.0309714 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.205202 electrons x Angstroem Tr[quadrupol] -14402.995065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001232 eV added-field ion interaction -11.063626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59337E-02 rms(broyden)= 0.59333E-02 rms(prec ) = 0.74643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 23.9902 11.1329 2.7839 2.0674 2.0674 1.3622 1.3622 1.5180 1.5180 1.5345 1.0736 1.0736 0.8760 0.8760 0.8321 0.6219 0.6219 0.6207 0.5409 0.5409 0.5073 0.0979 0.3829 0.3829 0.3565 0.1819 0.1760 0.1705 0.1666 0.1669 0.2097 0.3201 0.3201 0.2892 0.3000 0.2676 0.2565 0.2421 0.2491 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.58732400 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399214.58558355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55927652 PAW double counting = 61980.76385989 -60359.75362418 entropy T*S EENTRO = 0.00122941 eigenvalues EBANDS = -2500.58128596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65161851 eV energy without entropy = -417.65284792 energy(sigma->0) = -417.65202831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9285 total energy-change (2. order) : 0.4553609E-03 (-0.7699177E-05) number of electron 674.0000014 magnetization 0.0395623 augmentation part 200.1854796 magnetization 0.0348158 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.214273 electrons x Angstroem Tr[quadrupol] -14403.163715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001343 eV added-field ion interaction -9.634770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86034E-02 rms(broyden)= 0.86031E-02 rms(prec ) = 0.12234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5536 23.9479 11.4526 2.8042 2.1949 2.1949 1.3596 1.3596 1.5644 1.5644 1.5681 1.1495 1.0730 1.0730 0.8759 0.8759 0.6572 0.6165 0.6165 0.5346 0.5346 0.5072 0.0977 0.4073 0.3850 0.3758 0.3558 0.1819 0.1760 0.1705 0.1666 0.1669 0.2097 0.3202 0.3202 0.2998 0.2807 0.2673 0.2564 0.2495 0.2462 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.01606859 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399216.65366941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56514486 PAW double counting = 61978.32216745 -60357.29235542 entropy T*S EENTRO = 0.00121965 eigenvalues EBANDS = -2499.96692423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65116315 eV energy without entropy = -417.65238280 energy(sigma->0) = -417.65156970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9283 total energy-change (2. order) :-0.3183208E-02 (-0.8655620E-05) number of electron 674.0000014 magnetization 0.0247765 augmentation part 200.1839370 magnetization 0.0179629 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.222965 electrons x Angstroem Tr[quadrupol] -14403.316056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001454 eV added-field ion interaction -8.695114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59005E-02 rms(broyden)= 0.59003E-02 rms(prec ) = 0.83581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5615 23.9615 11.8585 2.7393 2.4777 2.4777 1.3577 1.3577 1.7057 1.5798 1.5798 1.2676 1.0886 1.0886 0.8817 0.8817 0.7540 0.6184 0.6184 0.6309 0.5336 0.5336 0.5003 0.0981 0.3890 0.3890 0.3580 0.1819 0.1760 0.1705 0.1666 0.1669 0.2098 0.3232 0.3142 0.3142 0.2993 0.2725 0.2659 0.2566 0.2415 0.2462 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.95561356 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399219.09950816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56749492 PAW double counting = 61976.96166467 -60355.92259291 entropy T*S EENTRO = 0.00122296 eigenvalues EBANDS = -2498.47542676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65434635 eV energy without entropy = -417.65556932 energy(sigma->0) = -417.65475401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8661 total energy-change (2. order) :-0.2225947E-02 (-0.5903156E-05) number of electron 674.0000014 magnetization 0.0061751 augmentation part 200.1837563 magnetization 0.0013973 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.230328 electrons x Angstroem Tr[quadrupol] -14403.108312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001552 eV added-field ion interaction -14.479947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39358E-02 rms(broyden)= 0.39355E-02 rms(prec ) = 0.54192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5507 23.9999 12.0466 2.6740 2.6740 2.5528 1.3567 1.3567 1.8141 1.5784 1.5784 1.2800 1.1022 1.1022 0.8828 0.8828 0.8316 0.6593 0.6143 0.6143 0.5375 0.5375 0.4976 0.0978 0.4395 0.3887 0.3721 0.3559 0.1819 0.1760 0.1705 0.1666 0.1669 0.2098 0.3211 0.3211 0.3099 0.2992 0.2713 0.2658 0.2563 0.2414 0.2461 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.17068335 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399220.99342552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56773111 PAW double counting = 61976.15297270 -60355.11244362 entropy T*S EENTRO = 0.00124174 eigenvalues EBANDS = -2490.80051742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65657230 eV energy without entropy = -417.65781404 energy(sigma->0) = -417.65698621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7823 total energy-change (2. order) :-0.1214987E-02 (-0.3133208E-05) number of electron 674.0000014 magnetization -0.0056270 augmentation part 200.1841706 magnetization -0.0067590 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.235175 electrons x Angstroem Tr[quadrupol] -14403.077808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001618 eV added-field ion interaction -16.188011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25913E-02 rms(broyden)= 0.25910E-02 rms(prec ) = 0.35587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5477 24.0067 12.2203 2.9057 2.9057 2.2076 2.0122 1.3641 1.3641 1.5487 1.5487 1.3157 1.1058 1.1058 1.1262 0.8683 0.8683 0.7911 0.6129 0.6129 0.6226 0.5392 0.5392 0.4997 0.0979 0.3969 0.3818 0.3595 0.1819 0.1760 0.1705 0.1666 0.1669 0.3416 0.2098 0.3204 0.3204 0.2993 0.2913 0.2700 0.2643 0.2414 0.2460 0.2496 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.46255279 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399222.09539543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56728465 PAW double counting = 61975.86544530 -60354.82717821 entropy T*S EENTRO = 0.00125772 eigenvalues EBANDS = -2487.98893947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65778729 eV energy without entropy = -417.65904501 energy(sigma->0) = -417.65820653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7298 total energy-change (2. order) :-0.9700718E-03 (-0.2114993E-05) number of electron 674.0000014 magnetization -0.0174627 augmentation part 200.1846150 magnetization -0.0158221 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.238072 electrons x Angstroem Tr[quadrupol] -14403.144461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001658 eV added-field ion interaction -15.677063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16519E-02 rms(broyden)= 0.16516E-02 rms(prec ) = 0.18542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 18.9771 10.5966 2.6387 2.6387 2.1415 1.5417 1.5417 1.3209 1.3209 1.4345 1.2085 1.2085 0.7781 0.7781 0.8027 0.6810 0.6810 0.5680 0.5680 0.5180 0.0980 0.4122 0.4122 0.3766 0.3472 0.1819 0.1758 0.1703 0.1665 0.1668 0.3234 0.2292 0.3004 0.2920 0.2802 0.2428 0.2507 0.2479 0.2660 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.97346123 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399222.99980524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56742146 PAW double counting = 61976.08922112 -60355.05523455 entropy T*S EENTRO = 0.00127047 eigenvalues EBANDS = -2487.59227721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65875736 eV energy without entropy = -417.66002783 energy(sigma->0) = -417.65918085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6615 total energy-change (2. order) :-0.3478689E-03 (-0.8782708E-06) number of electron 674.0000014 magnetization -0.0099009 augmentation part 200.1847351 magnetization -0.0046960 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.239582 electrons x Angstroem Tr[quadrupol] -14403.202976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001679 eV added-field ion interaction -15.061678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12514E-02 rms(broyden)= 0.12510E-02 rms(prec ) = 0.13648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 18.9300 10.9517 2.7129 2.7129 2.1477 1.5417 1.5417 1.8540 1.3430 1.3430 1.1942 1.1942 0.7876 0.7876 0.8201 0.7528 0.7528 0.5642 0.5642 0.5838 0.0963 0.4562 0.4367 0.3802 0.3484 0.1668 0.1666 0.1702 0.1759 0.1819 0.3271 0.3139 0.3005 0.2827 0.2296 0.2659 0.2652 0.2570 0.2496 0.2421 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.58882492 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399223.66045301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56803816 PAW double counting = 61976.31991220 -60355.28862252 entropy T*S EENTRO = 0.00127180 eigenvalues EBANDS = -2487.54526214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65910523 eV energy without entropy = -417.66037703 energy(sigma->0) = -417.65952916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6239 total energy-change (2. order) :-0.2826600E-03 (-0.4428479E-06) number of electron 674.0000014 magnetization -0.0103024 augmentation part 200.1843907 magnetization -0.0069619 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.240489 electrons x Angstroem Tr[quadrupol] -14403.252130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001692 eV added-field ion interaction -14.401179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76110E-03 rms(broyden)= 0.76059E-03 rms(prec ) = 0.83006E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 19.1249 10.9393 3.1104 2.4870 1.5495 1.5495 2.0686 2.0686 1.3432 1.3432 1.2162 1.2162 0.7895 0.7895 0.8464 0.8464 0.7420 0.5774 0.5774 0.5848 0.4701 0.4701 0.0929 0.4120 0.3801 0.3494 0.1668 0.1665 0.1703 0.1819 0.1759 0.3246 0.2217 0.3032 0.3013 0.2836 0.2654 0.2654 0.2426 0.2503 0.2503 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.24931066 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399224.16155544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56954876 PAW double counting = 61976.55055601 -60355.51958781 entropy T*S EENTRO = 0.00127011 eigenvalues EBANDS = -2487.70611553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65938789 eV energy without entropy = -417.66065800 energy(sigma->0) = -417.65981126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4530 total energy-change (2. order) :-0.1260698E-03 (-0.1813735E-06) number of electron 674.0000014 magnetization -0.0097555 augmentation part 200.1842616 magnetization -0.0064199 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.240905 electrons x Angstroem Tr[quadrupol] -14403.298467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001698 eV added-field ion interaction -13.707307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52645E-03 rms(broyden)= 0.52574E-03 rms(prec ) = 0.58005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 19.1194 11.0392 3.2427 2.3961 2.1901 2.1901 1.5354 1.5354 1.3467 1.3467 1.2075 1.2075 1.0371 0.9631 0.8004 0.8004 0.6822 0.6822 0.6118 0.5721 0.5721 0.4906 0.0961 0.4153 0.3903 0.3807 0.3492 0.1668 0.1666 0.1702 0.1759 0.1819 0.3216 0.2212 0.3052 0.2987 0.2826 0.2662 0.2662 0.2426 0.2464 0.2512 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.94317687 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399224.51657418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57035299 PAW double counting = 61976.61372764 -60355.58297033 entropy T*S EENTRO = 0.00126690 eigenvalues EBANDS = -2488.04567921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65951396 eV energy without entropy = -417.66078086 energy(sigma->0) = -417.65993626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5014 total energy-change (2. order) :-0.1558557E-03 (-0.1964513E-06) number of electron 674.0000014 magnetization -0.0064326 augmentation part 200.1841284 magnetization -0.0034115 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.241302 electrons x Angstroem Tr[quadrupol] -14403.306642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001703 eV added-field ion interaction -13.729919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44288E-03 rms(broyden)= 0.44205E-03 rms(prec ) = 0.48537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 19.3422 11.2691 3.3830 2.3395 2.3395 2.2566 1.4813 1.4813 1.3718 1.3718 1.2782 1.2023 1.2023 1.0181 0.8001 0.8001 0.7507 0.7507 0.5801 0.5801 0.5782 0.5782 0.0952 0.4457 0.4407 0.3800 0.3585 0.3515 0.1667 0.1666 0.1702 0.1819 0.1759 0.2208 0.3217 0.3029 0.2989 0.2863 0.2424 0.2471 0.2509 0.2499 0.2662 0.2667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.92055916 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399224.83352037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57105719 PAW double counting = 61976.61871325 -60355.58785492 entropy T*S EENTRO = 0.00126316 eigenvalues EBANDS = -2487.70707265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65966981 eV energy without entropy = -417.66093297 energy(sigma->0) = -417.66009087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4437 total energy-change (2. order) :-0.1108518E-03 (-0.1420692E-06) number of electron 674.0000014 magnetization -0.0019234 augmentation part 200.1840489 magnetization 0.0001191 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.241402 electrons x Angstroem Tr[quadrupol] -14403.310843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001705 eV added-field ion interaction -13.735598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30219E-03 rms(broyden)= 0.30098E-03 rms(prec ) = 0.32803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 12.3674 8.0881 2.7449 2.2335 2.2335 2.1562 1.2882 1.2882 1.3831 1.3831 0.9487 0.9487 0.9647 0.9647 0.8109 0.8109 0.7081 0.5578 0.5578 0.5506 0.4527 0.1116 0.4010 0.3765 0.3765 0.1952 0.1764 0.1704 0.1667 0.1667 0.3314 0.3223 0.3019 0.2978 0.2685 0.2685 0.2369 0.2436 0.2500 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.91487907 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399225.01732307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57146112 PAW double counting = 61976.59423826 -60355.56320518 entropy T*S EENTRO = 0.00126274 eigenvalues EBANDS = -2487.51827896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65978067 eV energy without entropy = -417.66104341 energy(sigma->0) = -417.66020158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3788 total energy-change (2. order) :-0.7485266E-04 (-0.1000965E-06) number of electron 674.0000014 magnetization -0.0013008 augmentation part 200.1840580 magnetization -0.0005183 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.241306 electrons x Angstroem Tr[quadrupol] -14403.311835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001703 eV added-field ion interaction -13.730126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28723E-03 rms(broyden)= 0.28596E-03 rms(prec ) = 0.37052E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 12.3687 8.1487 2.9774 2.4315 2.4315 2.1686 1.2797 1.2797 1.5594 1.3710 0.9397 0.9397 0.9959 0.9959 0.7984 0.7984 0.6984 0.5870 0.5538 0.5538 0.5102 0.1066 0.4284 0.3777 0.3740 0.3740 0.1952 0.1764 0.1704 0.1667 0.1667 0.3253 0.3086 0.2996 0.2952 0.2688 0.2688 0.2355 0.2435 0.2496 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.92035231 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399225.09227414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57156902 PAW double counting = 61976.53959677 -60355.50846718 entropy T*S EENTRO = 0.00126322 eigenvalues EBANDS = -2487.44908089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65985552 eV energy without entropy = -417.66111874 energy(sigma->0) = -417.66027659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3514 total energy-change (2. order) :-0.3886491E-04 (-0.7503376E-07) number of electron 674.0000014 magnetization -0.0011652 augmentation part 200.1840887 magnetization -0.0006381 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.241197 electrons x Angstroem Tr[quadrupol] -14403.313131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001702 eV added-field ion interaction -13.723965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19738E-03 rms(broyden)= 0.19554E-03 rms(prec ) = 0.26445E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 12.3716 8.2853 3.2741 2.4812 2.4812 2.1915 1.2803 1.2803 1.7715 1.2322 1.1127 0.9285 0.9285 0.9815 0.7788 0.7788 0.7727 0.7068 0.5773 0.5504 0.5504 0.4653 0.1086 0.4144 0.3776 0.3776 0.1951 0.1763 0.1706 0.1667 0.1667 0.3381 0.3236 0.3011 0.2976 0.2788 0.2687 0.2687 0.2354 0.2435 0.2499 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.92651510 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399225.16739519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57166121 PAW double counting = 61976.47649894 -60355.44516514 entropy T*S EENTRO = 0.00126354 eigenvalues EBANDS = -2487.38045819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65989438 eV energy without entropy = -417.66115792 energy(sigma->0) = -417.66031556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3292 total energy-change (2. order) :-0.2478413E-04 (-0.5387694E-07) number of electron 674.0000014 magnetization -0.0004056 augmentation part 200.1841240 magnetization 0.0000501 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.241225 electrons x Angstroem Tr[quadrupol] -14403.277246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001702 eV added-field ion interaction -14.445259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16617E-03 rms(broyden)= 0.16398E-03 rms(prec ) = 0.19928E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 12.3723 8.3675 3.3752 2.4666 2.4666 2.3998 1.8826 1.2818 1.2818 1.1958 1.1958 0.9226 0.9226 0.9696 0.9696 0.7798 0.7798 0.6984 0.6122 0.5577 0.5577 0.5165 0.1015 0.4267 0.3821 0.3821 0.3590 0.1953 0.1763 0.1706 0.1667 0.1667 0.3310 0.3214 0.3019 0.2978 0.2673 0.2673 0.2687 0.2346 0.2435 0.2486 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.20522081 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399225.22010631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57164412 PAW double counting = 61976.44414080 -60355.41284158 entropy T*S EENTRO = 0.00126220 eigenvalues EBANDS = -2486.60642457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65991917 eV energy without entropy = -417.66118137 energy(sigma->0) = -417.66033990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.1213311E-04 (-0.2408931E-07) number of electron 674.0000014 magnetization 0.0004478 augmentation part 200.1841254 magnetization 0.0007369 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.241175 electrons x Angstroem Tr[quadrupol] -14403.277593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001702 eV added-field ion interaction -14.442239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93295E-04 rms(broyden)= 0.89356E-04 rms(prec ) = 0.10647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2197 12.3804 8.3665 3.8628 2.7182 2.3843 2.3843 1.9697 1.2797 1.2797 1.2364 1.2364 0.9268 0.9268 1.0939 1.0045 0.7755 0.7755 0.7552 0.6702 0.6009 0.5542 0.5542 0.1020 0.4441 0.4148 0.3830 0.3565 0.3565 0.1949 0.1764 0.1667 0.1667 0.1705 0.3231 0.2309 0.3040 0.2985 0.3009 0.2691 0.2691 0.2618 0.2434 0.2486 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.20824104 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399225.25240206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57162173 PAW double counting = 61976.45971722 -60355.42855304 entropy T*S EENTRO = 0.00126136 eigenvalues EBANDS = -2486.57700291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65993130 eV energy without entropy = -417.66119266 energy(sigma->0) = -417.66035175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3250 total energy-change (2. order) :-0.9992524E-05 (-0.4401767E-07) number of electron 674.0000014 magnetization 0.0004478 augmentation part 200.1841254 magnetization 0.0007369 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.241085 electrons x Angstroem Tr[quadrupol] -14403.277924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001700 eV added-field ion interaction -14.436893 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.21358829 Ewald energy TEWEN = 349277.40655205 -Hartree energ DENC = -399225.29279534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57170624 PAW double counting = 61976.47016862 -60355.43883571 entropy T*S EENTRO = 0.00126284 eigenvalues EBANDS = -2486.54222160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65994129 eV energy without entropy = -417.66120413 energy(sigma->0) = -417.66036224 -------------------------------------------------------------------------------------------------------- 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 -73.7481 2 -73.7479 3 -73.7509 4 -73.7414 5 -73.7380 6 -73.7238 7 -73.7419 8 -73.7372 9 -73.7271 10 -73.7382 11 -73.7415 12 -73.7416 13 -73.7261 14 -73.7379 15 -73.7387 16 -73.7157 17 -74.2827 18 -74.2758 19 -74.2913 20 -74.2834 21 -74.2811 22 -74.2833 23 -74.2779 24 -74.2542 25 -74.2790 26 -74.2845 27 -74.2789 28 -74.2561 29 -74.2929 30 -74.2868 31 -74.2510 32 -74.2880 33 -74.2965 34 -74.2881 35 -74.3063 36 -74.2906 37 -74.2838 38 -74.2914 39 -74.2904 40 -74.2835 41 -74.2840 42 -74.2960 43 -74.2902 44 -74.2882 45 -74.2840 46 -74.2929 47 -74.2854 48 -74.2788 49 -73.8397 50 -73.7515 51 -74.0940 52 -73.7602 53 -73.7519 54 -73.7794 55 -73.7512 56 -73.7941 57 -73.7569 58 -73.7583 59 -73.7746 60 -73.7868 61 -73.7889 62 -73.7695 63 -73.7959 64 -73.7875 65 -40.7394 66 -40.2802 67 -39.5421 68 -40.6199 69 -77.4345 70 -76.9436 71 -76.2748 72 -76.9018 73 -94.8947 E-fermi : -0.1067 XC(G=0): -5.1745 alpha+bet : -5.4052 Fermi energy: -0.1066991345 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8607 1.00000 2 -21.8511 1.00000 3 -21.2267 1.00000 4 -20.8723 1.00000 5 -10.4941 1.00000 6 -9.7278 1.00000 7 -9.4885 1.00000 8 -9.4378 1.00000 9 -8.3381 1.00000 10 -7.9060 1.00000 11 -7.8894 1.00000 12 -7.8860 1.00000 13 -7.8853 1.00000 14 -7.8823 1.00000 15 -7.8809 1.00000 16 -7.3512 1.00000 17 -7.2412 1.00000 18 -7.1835 1.00000 19 -6.9957 1.00000 20 -6.9588 1.00000 21 -6.9539 1.00000 22 -6.9062 1.00000 23 -6.8182 1.00000 24 -6.8137 1.00000 25 -6.8123 1.00000 26 -6.8095 1.00000 27 -6.7804 1.00000 28 -6.7702 1.00000 29 -6.7696 1.00000 30 -6.7668 1.00000 31 -6.7650 1.00000 32 -6.6845 1.00000 33 -6.6363 1.00000 34 -6.3581 1.00000 35 -6.3505 1.00000 36 -6.3471 1.00000 37 -6.0674 1.00000 38 -6.0564 1.00000 39 -6.0542 1.00000 40 -6.0522 1.00000 41 -6.0508 1.00000 42 -6.0488 1.00000 43 -6.0471 1.00000 44 -6.0394 1.00000 45 -6.0318 1.00000 46 -6.0308 1.00000 47 -6.0274 1.00000 48 -6.0268 1.00000 49 -6.0235 1.00000 50 -6.0215 1.00000 51 -6.0178 1.00000 52 -5.9228 1.00000 53 -5.9122 1.00000 54 -5.9114 1.00000 55 -5.8993 1.00000 56 -5.8833 1.00000 57 -5.8801 1.00000 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110 -4.5163 1.00000 111 -4.5141 1.00000 112 -4.5025 1.00000 113 -4.4701 1.00000 114 -4.3947 1.00000 115 -4.3924 1.00000 116 -4.3875 1.00000 117 -4.3839 1.00000 118 -4.3793 1.00000 119 -4.3549 1.00000 120 -4.2364 1.00000 121 -4.1115 1.00000 122 -4.1080 1.00000 123 -4.1027 1.00000 124 -4.0945 1.00000 125 -4.0919 1.00000 126 -4.0896 1.00000 127 -4.0863 1.00000 128 -4.0835 1.00000 129 -4.0452 1.00000 130 -4.0161 1.00000 131 -4.0116 1.00000 132 -3.9984 1.00000 133 -3.9568 1.00000 134 -3.9477 1.00000 135 -3.9445 1.00000 136 -3.9428 1.00000 137 -3.9373 1.00000 138 -3.9358 1.00000 139 -3.9183 1.00000 140 -3.8094 1.00000 141 -3.7975 1.00000 142 -3.7936 1.00000 143 -3.7930 1.00000 144 -3.7897 1.00000 145 -3.7885 1.00000 146 -3.7833 1.00000 147 -3.7787 1.00000 148 -3.7657 1.00000 149 -3.6777 1.00000 150 -3.6764 1.00000 151 -3.6164 1.00000 152 -3.5597 1.00000 153 -3.5544 1.00000 154 -3.5538 1.00000 155 -3.5485 1.00000 156 -3.5370 1.00000 157 -3.5280 1.00000 158 -3.4929 1.00000 159 -3.4868 1.00000 160 -3.4824 1.00000 161 -3.3206 1.00000 162 -3.3054 1.00000 163 -3.3033 1.00000 164 -3.3022 1.00000 165 -3.3012 1.00000 166 -3.2946 1.00000 167 -3.2334 1.00000 168 -3.2177 1.00000 169 -3.2050 1.00000 170 -3.2038 1.00000 171 -3.1970 1.00000 172 -3.1905 1.00000 173 -3.1825 1.00000 174 -3.1814 1.00000 175 -3.1753 1.00000 176 -3.1423 1.00000 177 -3.1333 1.00000 178 -3.1318 1.00000 179 -3.1258 1.00000 180 -3.1216 1.00000 181 -3.1156 1.00000 182 -3.1138 1.00000 183 -3.1120 1.00000 184 -3.1115 1.00000 185 -3.1072 1.00000 186 -3.1067 1.00000 187 -3.0999 1.00000 188 -3.0924 1.00000 189 -3.0915 1.00000 190 -3.0905 1.00000 191 -3.0881 1.00000 192 -3.0870 1.00000 193 -3.0855 1.00000 194 -3.0845 1.00000 195 -3.0686 1.00000 196 -2.9768 1.00000 197 -2.9731 1.00000 198 -2.9676 1.00000 199 -2.9649 1.00000 200 -2.9622 1.00000 201 -2.9600 1.00000 202 -2.9200 1.00000 203 -2.9193 1.00000 204 -2.9076 1.00000 205 -2.8997 1.00000 206 -2.8944 1.00000 207 -2.8702 1.00000 208 -2.8521 1.00000 209 -2.8230 1.00000 210 -2.8221 1.00000 211 -2.8068 1.00000 212 -2.7865 1.00000 213 -2.7820 1.00000 214 -2.7800 1.00000 215 -2.7701 1.00000 216 -2.7538 1.00000 217 -2.7179 1.00000 218 -2.6549 1.00000 219 -2.4188 1.00000 220 -2.4144 1.00000 221 -2.4062 1.00000 222 -2.4055 1.00000 223 -2.3993 1.00000 224 -2.3916 1.00000 225 -2.3275 1.00000 226 -2.3258 1.00000 227 -2.3234 1.00000 228 -2.3226 1.00000 229 -2.3197 1.00000 230 -2.3166 1.00000 231 -2.2563 1.00000 232 -2.2537 1.00000 233 -2.2478 1.00000 234 -2.2298 1.00000 235 -2.2163 1.00000 236 -2.1974 1.00000 237 -2.1286 1.00000 238 -2.1234 1.00000 239 -2.1141 1.00000 240 -2.1123 1.00000 241 -2.1113 1.00000 242 -2.0920 1.00000 243 -2.0480 1.00000 244 -2.0438 1.00000 245 -2.0412 1.00000 246 -2.0384 1.00000 247 -2.0286 1.00000 248 -1.9489 1.00000 249 -1.7541 1.00000 250 -1.7508 1.00000 251 -1.7464 1.00000 252 -1.7230 1.00000 253 -1.7212 1.00000 254 -1.7195 1.00000 255 -1.7086 1.00000 256 -1.6925 1.00000 257 -1.6880 1.00000 258 -1.6736 1.00000 259 -1.6610 1.00000 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W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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-.315E+01 0.526E-04 -.148E-03 0.761E-04 ----------------------------------------------------------------------------------------------- -.216E+02 0.213E+02 0.916E+01 0.142E-12 0.597E-12 0.171E-10 0.216E+02 -.213E+02 -.928E+01 0.704E-04 -.171E-03 0.118E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08758 6.40251 29.02774 -0.003593 0.004991 0.087628 9.70233 8.80169 29.02757 -0.000377 -0.003548 0.082384 8.31718 6.40242 29.02819 0.004205 0.007549 0.086541 6.93054 8.80247 29.02453 -0.004162 0.004762 0.071362 12.47274 4.00075 29.02786 0.013467 0.004063 0.117899 11.08544 1.59987 29.02384 0.021553 0.018444 0.090214 9.70217 4.00115 29.02459 0.002989 -0.005439 0.078720 2.77182 1.60068 29.02768 0.005483 0.015239 0.108092 15.24569 8.80493 29.02500 -0.001623 -0.016084 0.087070 13.85958 6.40384 29.02809 -0.001328 -0.016000 0.120493 12.47428 8.80262 29.02469 0.003031 0.002693 0.085198 5.54508 6.40343 29.02868 -0.003546 -0.007913 0.110472 8.31883 1.59997 29.02417 -0.014843 0.011855 0.086055 6.93221 4.00114 29.02850 -0.012769 0.004964 0.105211 5.54623 1.60014 29.02803 -0.015112 0.010144 0.114440 4.15883 4.00161 29.02522 -0.008099 0.000470 0.118671 12.47346 7.19855 2.28340 0.018142 0.008713 -0.226740 11.09014 4.80237 2.28249 0.002379 -0.024576 -0.231488 9.70271 7.20068 2.28927 0.005325 0.001336 -0.233596 2.77891 4.79584 2.29731 -0.042537 0.036579 -0.278850 11.08605 9.60143 2.28269 0.015663 0.002092 -0.227566 4.15633 2.40682 2.29481 0.021530 -0.058273 -0.270325 2.77544 0.00074 2.28134 -0.009515 0.004196 -0.230188 1.39793 2.40617 2.28994 -0.038462 -0.023213 -0.255869 8.31730 4.80313 2.28178 -0.009130 -0.032450 -0.223705 6.93245 7.20118 2.28245 -0.019170 -0.004501 -0.210078 5.53804 4.79714 2.29285 0.059451 0.023750 -0.272638 4.15870 7.19181 2.28654 0.003080 0.032595 -0.238062 9.70500 2.39733 2.28240 -0.004510 0.039198 -0.215046 8.31862 0.00187 2.28268 -0.023465 -0.021629 -0.228744 6.92271 2.40395 2.28558 0.028484 -0.007539 -0.242039 11.08797 0.00225 2.28127 0.030675 -0.018134 -0.231363 5.53610 3.19904 4.53731 0.029346 -0.010750 0.165498 4.16137 5.58855 4.54413 0.009627 0.034872 0.169067 2.78605 3.20225 4.55036 -0.025015 -0.023278 0.170980 12.47524 5.59679 4.52705 -0.017911 0.008584 0.139345 6.93679 0.79737 4.52096 0.006628 -0.005026 0.097782 11.09336 7.99729 4.52421 0.002925 0.003911 0.106115 4.16061 0.79263 4.52459 -0.002366 -0.020077 0.128628 13.86549 7.99736 4.52035 0.002289 0.007758 0.090635 9.70421 5.59276 4.52764 -0.005681 -0.005373 0.113500 8.32215 3.18993 4.51591 -0.010685 0.007473 0.091021 6.93458 5.59903 4.52230 0.021592 0.009453 0.114809 11.09305 3.19336 4.52073 -0.010947 -0.000377 0.104574 8.31623 7.99698 4.52582 -0.009066 -0.002587 0.105295 1.38700 0.79809 4.51970 -0.001905 -0.012602 0.100718 5.54307 7.99989 4.51861 0.004269 0.002506 0.081537 9.70512 0.79543 4.53076 0.001776 -0.004222 0.087654 6.95824 3.98765 6.78499 -0.001904 -0.029665 -0.083163 5.55748 1.56711 6.81109 0.001909 -0.015624 0.015777 4.16325 3.98063 6.86571 -0.048711 0.015283 0.108967 8.32463 1.58559 6.83069 -0.004793 -0.013999 0.025618 5.56009 6.40592 6.81144 -0.022117 0.024710 0.014790 15.25025 8.79192 6.82305 -0.001479 -0.004990 0.022773 13.85374 6.40318 6.81714 0.002476 0.005492 0.020801 12.47995 8.78775 6.81985 0.000057 0.004460 0.022916 2.76882 1.56832 6.81277 -0.002681 -0.001042 0.026308 12.45843 3.99083 6.81626 -0.008112 -0.001191 0.019005 11.09005 1.58714 6.82279 0.002826 0.003136 0.027359 9.70917 3.98853 6.82502 0.023508 0.003117 0.026744 9.70634 8.78268 6.82106 -0.003956 0.000187 0.016303 8.32417 6.39029 6.83589 0.006915 0.011778 0.044338 6.93458 8.78810 6.81929 -0.000188 -0.000207 0.018706 11.08846 6.39085 6.82364 -0.000513 -0.002447 0.015183 7.22472 3.36252 9.61844 -0.373233 0.916670 -0.219451 7.24530 4.93593 9.18165 -0.759660 -1.243796 0.550568 5.16428 4.13790 9.38628 -0.135690 -0.104816 -0.293649 3.77556 4.88875 9.32776 -0.319097 0.368469 0.056122 6.68167 4.20291 9.63483 1.380424 0.295447 -0.357139 4.19012 4.03798 9.12122 -0.004551 -0.289481 -0.015532 8.45367 4.52303 11.74901 -1.000242 -0.420430 0.652014 6.47746 5.73137 12.47427 -1.920819 3.131911 0.773677 7.05486 4.48965 12.22053 3.171541 -2.637573 -1.090345 ----------------------------------------------------------------------------------- total drift: 0.000169 0.000219 -0.000812 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2867538614 eV energy without entropy= -455.2880166978 energy(sigma->0) = -455.28717481 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.212 7.201 7.789 2 0.375 0.213 7.202 7.789 3 0.375 0.213 7.201 7.789 4 0.374 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 7.788 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 7.788 13 0.374 0.212 7.204 7.790 14 0.374 0.212 7.202 7.788 15 0.374 0.212 7.202 7.788 16 0.375 0.211 7.203 7.788 17 0.366 0.273 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 7.198 7.837 21 0.366 0.273 7.197 7.836 22 0.366 0.274 7.198 7.838 23 0.366 0.273 7.198 7.837 24 0.365 0.273 7.201 7.839 25 0.366 0.273 7.197 7.836 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 0.273 7.195 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.272 7.201 7.838 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 7.841 35 0.367 0.277 7.195 7.840 36 0.367 0.275 7.199 7.841 37 0.366 0.275 7.199 7.841 38 0.366 0.275 7.199 7.840 39 0.366 0.276 7.199 7.841 40 0.367 0.275 7.200 7.842 41 0.366 0.274 7.199 7.839 42 0.367 0.276 7.198 7.841 43 0.367 0.276 7.199 7.842 44 0.367 0.275 7.199 7.841 45 0.366 0.274 7.200 7.840 46 0.367 0.276 7.198 7.841 47 0.367 0.275 7.200 7.842 48 0.366 0.275 7.200 7.842 49 0.375 0.224 7.215 7.813 50 0.375 0.214 7.211 7.801 51 0.356 0.239 7.167 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 0.377 0.217 7.200 7.793 64 0.377 0.216 7.201 7.793 65 1.129 0.582 0.329 2.040 66 1.084 0.560 0.304 1.948 67 1.135 0.763 0.339 2.238 68 1.184 0.640 0.359 2.183 69 0.147 0.640 0.000 0.787 70 0.147 0.640 0.000 0.787 71 0.155 0.621 0.000 0.776 72 0.154 0.632 0.000 0.786 73 0.519 0.706 0.118 1.344 -------------------------------------------------- tot 29.36 21.44 462.28 513.08 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): 5459.042 User time (sec): 4346.997 System time (sec): 1112.045 Elapsed time (sec): 5462.255 Maximum memory used (kb): 211964. Average memory used (kb): N/A Minor page faults: 136340 Major page faults: 0 Voluntary context switches: 3508