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 08:05:47 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.81 18 2.81 19 2.82 2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.81 21 2.81 19 2.82 3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.81 26 2.81 19 2.82 4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 3 2.77 2 2.77 32 2.82 23 2.82 26 2.82 5 0.917 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.81 24 2.82 20 2.83 6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.81 32 2.81 24 2.84 7 0.667 0.417 0.999- 14 2.77 6 2.77 13 2.77 5 2.77 3 2.77 1 2.77 25 2.82 29 2.82 18 2.82 8 0.166 0.167 0.999- 5 2.77 4 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.81 24 2.81 22 2.83 9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.81 32 2.81 28 2.83 10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.81 28 2.81 20 2.83 11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.82 21 2.82 17 2.82 12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.81 28 2.81 27 2.83 13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.82 29 2.82 31 2.83 14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.81 31 2.81 27 2.83 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 2.83 16 0.167 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.82 22 2.83 20 2.83 17 0.750 0.750 0.079- 38 2.75 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.78 20 2.78 30 2.78 10 2.81 1 2.81 11 2.82 18 0.750 0.500 0.079- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.78 5 2.81 1 2.81 7 2.82 19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.82 3 2.82 2 2.82 20 0.001 0.499 0.079- 36 2.75 34 2.76 22 2.76 24 2.76 27 2.76 35 2.76 28 2.76 18 2.78 17 2.78 16 2.83 5 2.83 10 2.83 21 0.500 1.000 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.78 30 2.78 22 2.78 15 2.81 2 2.81 11 2.82 22 0.249 0.251 0.079- 33 2.75 39 2.75 24 2.75 20 2.76 35 2.76 27 2.76 31 2.76 23 2.77 21 2.78 16 2.83 8 2.83 15 2.83 23 0.250 1.000 0.079- 46 2.76 39 2.76 45 2.76 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.81 2 2.81 4 2.82 24 0.001 0.251 0.079- 44 2.75 46 2.75 22 2.75 20 2.76 23 2.77 18 2.77 35 2.77 29 2.78 32 2.78 8 2.81 5 2.82 6 2.84 25 0.500 0.500 0.079- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.78 29 2.78 27 2.78 14 2.81 3 2.81 7 2.82 26 0.250 0.750 0.079- 47 2.75 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 12 2.81 3 2.81 4 2.82 27 0.250 0.499 0.079- 43 2.75 20 2.76 33 2.76 34 2.76 22 2.76 28 2.76 31 2.76 25 2.78 26 2.78 16 2.82 14 2.83 12 2.83 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 10 2.81 12 2.81 9 2.83 29 0.750 0.250 0.079- 42 2.75 44 2.76 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.79 6 2.81 13 2.82 7 2.82 30 0.750 0.000 0.079- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78 28 2.78 9 2.81 13 2.82 11 2.82 31 0.499 0.250 0.079- 42 2.75 37 2.76 27 2.76 22 2.76 33 2.77 21 2.77 25 2.78 30 2.78 29 2.79 15 2.81 14 2.81 13 2.83 32 1.000 0.000 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.81 9 2.81 4 2.82 33 0.333 0.333 0.156- 35 2.75 22 2.75 27 2.76 34 2.76 49 2.76 31 2.77 39 2.77 43 2.78 37 2.78 42 2.79 50 2.80 51 2.81 34 0.084 0.582 0.157- 20 2.76 35 2.76 33 2.76 27 2.76 28 2.77 43 2.77 36 2.77 40 2.78 47 2.78 53 2.78 55 2.78 51 2.82 35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.76 20 2.76 24 2.77 36 2.77 39 2.77 44 2.78 58 2.78 46 2.78 57 2.79 51 2.80 36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 64 2.79 58 2.79 37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 56 2.80 52 2.80 38 0.584 0.833 0.156- 19 2.75 17 2.75 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.79 61 2.79 64 2.80 39 0.334 0.082 0.156- 22 2.75 21 2.76 23 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77 34 2.78 55 2.79 56 2.80 54 2.80 41 0.584 0.582 0.156- 19 2.76 18 2.76 25 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.80 42 0.584 0.332 0.156- 29 2.75 31 2.75 49 2.76 25 2.76 37 2.76 48 2.76 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.81 43 0.334 0.583 0.156- 27 2.75 25 2.75 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77 35 2.78 58 2.79 60 2.80 59 2.80 45 0.333 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.79 62 2.81 46 0.083 0.083 0.156- 24 2.75 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 45 2.77 39 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.083 0.833 0.156- 28 2.75 26 2.75 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 30 2.76 32 2.76 29 2.76 42 2.76 47 2.77 46 2.77 37 2.77 40 2.77 44 2.77 59 2.79 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.60 60 2.75 42 2.76 33 2.76 52 2.76 62 2.77 43 2.77 53 2.79 50 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 39 2.79 57 2.79 51 2.79 33 2.80 49 2.80 51 0.168 0.415 0.236- 68 2.66 67 2.70 57 2.79 50 2.79 58 2.79 55 2.79 49 2.80 35 2.80 53 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 2.80 42 2.81 53 0.168 0.667 0.235- 63 2.75 62 2.76 54 2.76 34 2.78 43 2.79 47 2.79 55 2.79 49 2.79 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 34 2.78 58 2.79 36 2.79 53 2.79 40 2.79 51 2.79 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.79 40 2.80 37 2.80 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 46 2.79 51 2.79 35 2.79 39 2.79 50 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 44 2.79 55 2.79 51 2.79 36 2.79 57 2.80 59 0.917 0.165 0.235- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 45 2.79 38 2.79 39 2.80 62 0.418 0.665 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.80 43 2.81 45 2.81 63 0.168 0.915 0.235- 53 2.75 57 2.75 61 2.77 54 2.77 62 2.77 59 2.77 45 2.79 47 2.80 46 2.80 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 36 2.79 41 2.79 38 2.80 65 0.478 0.352 0.330- 69 1.00 66 1.61 67 2.23 66 0.399 0.514 0.316- 69 1.03 65 1.61 67 2.25 49 2.60 67 0.250 0.432 0.322- 70 1.02 69 1.54 68 1.58 65 2.23 66 2.25 51 2.70 68 0.085 0.513 0.321- 70 0.97 67 1.58 51 2.66 69 0.384 0.438 0.331- 65 1.00 66 1.03 67 1.54 70 0.166 0.422 0.314- 68 0.97 67 1.02 71 0.529 0.472 0.406- 72 0.286 0.598 0.427- 73 0.411 0.461 0.422- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666399550 0.666763480 0.998955900 0.416618760 0.916538020 0.998938460 0.416613000 0.666772170 0.998960070 0.166508030 0.916712290 0.998753100 0.916505310 0.416573470 0.999045440 0.916348730 0.166574610 0.998775730 0.666599150 0.416566590 0.998774710 0.166443660 0.166667440 0.999017660 0.916368840 0.916976480 0.998808360 0.916404810 0.666839910 0.999030450 0.666560210 0.916716260 0.998797530 0.166499640 0.666832670 0.999018950 0.666865110 0.166534770 0.998775120 0.416713910 0.416622410 0.999013160 0.416717170 0.166545550 0.999027350 0.166507940 0.416660760 0.998922490 0.750109090 0.749515690 0.078644200 0.750144610 0.500008560 0.078602320 0.500065430 0.749792480 0.078911060 0.000895250 0.499268570 0.079304440 0.499751260 0.999832410 0.078618010 0.249330180 0.250602600 0.079200550 0.250200770 0.999973730 0.078543900 0.000846670 0.250619760 0.078966440 0.499956870 0.500100290 0.078537290 0.250137940 0.749899030 0.078584240 0.249516200 0.499431940 0.079043600 0.000534930 0.748701360 0.078753800 0.750469130 0.249558370 0.078589970 0.750055660 0.000084910 0.078585140 0.498859450 0.250305910 0.078718340 0.999898720 0.000169680 0.078502110 0.332571510 0.333069870 0.156421090 0.084101880 0.582108870 0.156660420 0.084344040 0.333412710 0.156974970 0.833538630 0.582822150 0.156086150 0.583950480 0.083000510 0.155816220 0.583964330 0.832870440 0.155922960 0.333816100 0.082428310 0.156005980 0.833956230 0.832899260 0.155771860 0.583890100 0.582319010 0.156033260 0.584365540 0.332106780 0.155588320 0.333737420 0.583134680 0.155831180 0.834079090 0.332486920 0.155834950 0.333410750 0.832834700 0.155967620 0.083367160 0.083047340 0.155783900 0.083147240 0.833173800 0.155685710 0.833777550 0.082787030 0.156114570 0.419650050 0.415210330 0.233338400 0.419324500 0.163269860 0.234569380 0.167755030 0.414638920 0.236427610 0.668022420 0.165110230 0.235201470 0.167628950 0.667119110 0.234505080 0.917438840 0.915696290 0.234904990 0.915887040 0.666873250 0.234725940 0.667756410 0.915239550 0.234809310 0.167822680 0.163385020 0.234673540 0.915673470 0.415581070 0.234754010 0.917374370 0.165246940 0.234939340 0.667774610 0.415384730 0.235000130 0.417849520 0.914685030 0.234854790 0.417798310 0.665481660 0.235393120 0.167629680 0.915229540 0.234770110 0.667085300 0.665555300 0.234937260 0.478448920 0.352269830 0.329733990 0.398500770 0.514446700 0.315850480 0.250168100 0.432059180 0.322470860 0.085246560 0.512924180 0.321016510 0.384297880 0.438228040 0.330828840 0.165781830 0.422462960 0.314093800 0.528656710 0.471935450 0.405595700 0.285966100 0.598117720 0.426776250 0.411162100 0.460904030 0.422391410 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66639955 0.66676348 0.99895590 0.41661876 0.91653802 0.99893846 0.41661300 0.66677217 0.99896007 0.16650803 0.91671229 0.99875310 0.91650531 0.41657347 0.99904544 0.91634873 0.16657461 0.99877573 0.66659915 0.41656659 0.99877471 0.16644366 0.16666744 0.99901766 0.91636884 0.91697648 0.99880836 0.91640481 0.66683991 0.99903045 0.66656021 0.91671626 0.99879753 0.16649964 0.66683267 0.99901895 0.66686511 0.16653477 0.99877512 0.41671391 0.41662241 0.99901316 0.41671717 0.16654555 0.99902735 0.16650794 0.41666076 0.99892249 0.75010909 0.74951569 0.07864420 0.75014461 0.50000856 0.07860232 0.50006543 0.74979248 0.07891106 0.00089525 0.49926857 0.07930444 0.49975126 0.99983241 0.07861801 0.24933018 0.25060260 0.07920055 0.25020077 0.99997373 0.07854390 0.00084667 0.25061976 0.07896644 0.49995687 0.50010029 0.07853729 0.25013794 0.74989903 0.07858424 0.24951620 0.49943194 0.07904360 0.00053493 0.74870136 0.07875380 0.75046913 0.24955837 0.07858997 0.75005566 0.00008491 0.07858514 0.49885945 0.25030591 0.07871834 0.99989872 0.00016968 0.07850211 0.33257151 0.33306987 0.15642109 0.08410188 0.58210887 0.15666042 0.08434404 0.33341271 0.15697497 0.83353863 0.58282215 0.15608615 0.58395048 0.08300051 0.15581622 0.58396433 0.83287044 0.15592296 0.33381610 0.08242831 0.15600598 0.83395623 0.83289926 0.15577186 0.58389010 0.58231901 0.15603326 0.58436554 0.33210678 0.15558832 0.33373742 0.58313468 0.15583118 0.83407909 0.33248692 0.15583495 0.33341075 0.83283470 0.15596762 0.08336716 0.08304734 0.15578390 0.08314724 0.83317380 0.15568571 0.83377755 0.08278703 0.15611457 0.41965005 0.41521033 0.23333840 0.41932450 0.16326986 0.23456938 0.16775503 0.41463892 0.23642761 0.66802242 0.16511023 0.23520147 0.16762895 0.66711911 0.23450508 0.91743884 0.91569629 0.23490499 0.91588704 0.66687325 0.23472594 0.66775641 0.91523955 0.23480931 0.16782268 0.16338502 0.23467354 0.91567347 0.41558107 0.23475401 0.91737437 0.16524694 0.23493934 0.66777461 0.41538473 0.23500013 0.41784952 0.91468503 0.23485479 0.41779831 0.66548166 0.23539312 0.16762968 0.91522954 0.23477011 0.66708530 0.66555530 0.23493726 0.47844892 0.35226983 0.32973399 0.39850077 0.51444670 0.31585048 0.25016810 0.43205918 0.32247086 0.08524656 0.51292418 0.32101651 0.38429788 0.43822804 0.33082884 0.16578183 0.42246296 0.31409380 0.52865671 0.47193545 0.40559570 0.28596610 0.59811772 0.42677625 0.41116210 0.46090403 0.42239141 position of ions in cartesian coordinates (Angst): 11.08447518 6.40195426 29.02207639 9.69979322 8.80017376 29.02156971 8.31516486 6.40203769 29.02219754 6.92780662 8.80184702 29.01618456 12.47045692 3.99974561 29.02467774 11.08286476 1.59937229 29.01684202 9.69973418 3.99967955 29.01681238 2.76925683 1.60026360 29.02387067 15.24290296 8.80438365 29.01779000 13.85668219 6.40268810 29.02424225 12.47185714 8.80188513 29.01747536 5.54251842 6.40261859 29.02390814 8.31664396 1.59898976 29.01682429 6.92959095 4.00021551 29.02373993 5.54333852 1.59909327 29.02415218 4.15579497 4.00058372 29.02110575 12.47128722 7.19650267 2.28480354 11.08855073 4.80085071 2.28358683 9.70061254 7.19916028 2.29255647 2.77759590 4.79374567 2.30398511 11.08321322 9.59992793 2.28404266 4.15350176 2.40617015 2.30096685 8.31725529 9.60128482 2.28188959 1.39868505 2.40633491 2.29416539 8.31525277 4.80173146 2.28169755 6.93028210 7.20018332 2.28306156 5.53493715 4.79531428 2.29640708 4.15631927 7.18868385 2.28798769 9.70379054 2.39614394 2.28322803 8.31626279 0.00081527 2.28308771 6.91836313 2.40332147 2.28695749 11.08671773 0.00162919 2.28067549 5.53354325 3.19798270 4.54440964 4.15932055 5.58913988 4.55136275 2.78337062 3.20127449 4.56050119 12.47220488 5.59598847 4.53467883 6.93430975 0.79693247 4.52683671 11.09132977 7.99683639 4.52993776 4.15792293 0.79143847 4.53234969 13.86312473 7.99711310 4.52554794 9.70158747 5.59115755 4.53314224 8.31981964 3.18873555 4.52021567 6.93269134 5.59898924 4.52727133 11.09047608 3.19238548 4.52738086 8.31326916 7.99649323 4.53123524 1.38465214 0.79738211 4.52589774 5.54050244 7.99974911 4.52304508 9.70293408 0.79488274 4.53550450 6.95431584 3.98665737 6.77904287 5.55408710 1.56764161 6.81480580 4.15841336 3.98117095 6.86879186 8.32157807 1.58531199 6.83316954 5.55662684 6.40536885 6.81293773 15.24766927 8.79209185 6.82455608 13.85112654 6.40300822 6.81935425 12.47693323 8.78770645 6.82177635 2.76634996 1.56874732 6.81783190 12.45573308 3.99021704 6.82016975 11.08687605 1.58662462 6.82555403 9.70621481 3.98833188 6.82732013 9.70316657 8.78238220 6.82309765 8.32115239 6.38964681 6.83873744 6.93202269 8.78761034 6.82063749 11.08538054 6.39035387 6.82549360 7.25730552 3.38233182 9.57956707 7.26994775 4.93947905 9.17621765 5.16868717 4.14843222 9.36855564 3.78848963 4.92486052 9.32630327 6.68996739 4.20766276 9.61137510 4.17990887 4.05629376 9.12518186 8.47731465 4.53130571 11.78353257 6.48611323 5.74284945 12.39887860 7.11351153 4.42538712 12.27148843 -------------------------------------------------------------------------------------------------------- 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 4761 (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) : 0.4210234E+04 (-0.2537623E+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 -0.000319 electrons x Angstroem Tr[quadrupol] -14401.338372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000056 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212383 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399393.16557200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.10282366 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00329548 eigenvalues EBANDS = 2460.16676416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4210.23425930 eV energy without entropy = 4210.23096382 energy(sigma->0) = 4210.23316080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4316814E+04 (-0.3920114E+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 -0.000319 electrons x Angstroem Tr[quadrupol] -14401.338372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000056 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212383 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399393.16557200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.10282366 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00027809 eigenvalues EBANDS = -1856.64330772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.57938615 eV energy without entropy = -106.57910806 energy(sigma->0) = -106.57929345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3211120E+03 (-0.3000848E+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 -0.000319 electrons x Angstroem Tr[quadrupol] -14401.338372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000056 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212383 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399393.16557200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.10282366 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01345191 eigenvalues EBANDS = -2177.76906215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.69141058 eV energy without entropy = -427.70486249 energy(sigma->0) = -427.69589455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10760 total energy-change (2. order) :-0.8395797E+01 (-0.8302252E+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 -0.000319 electrons x Angstroem Tr[quadrupol] -14401.338372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000056 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212383 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399393.16557200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.10282366 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01480920 eigenvalues EBANDS = -2186.16621636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.08720750 eV energy without entropy = -436.10201670 energy(sigma->0) = -436.09214390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11192 total energy-change (2. order) :-0.2870648E+00 (-0.2864094E+00) number of electron 674.0000013 magnetization 69.8754460 augmentation part 188.3579824 magnetization 53.6331008 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem Tr[quadrupol] -14401.338372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99147E+01 rms(broyden)= 0.99143E+01 rms(prec ) = 0.99900E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65212383 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399393.16557200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.10282366 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01463886 eigenvalues EBANDS = -2186.45311083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.37427231 eV energy without entropy = -436.38891117 energy(sigma->0) = -436.37915193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9698 total energy-change (2. order) : 0.5104628E+02 (-0.1106330E+02) number of electron 674.0000014 magnetization 67.0293291 augmentation part 199.2528557 magnetization 48.3701606 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.583771 electrons x Angstroem Tr[quadrupol] -14386.643441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009970 eV added-field ion interaction 8.811005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70665E+01 rms(broyden)= 0.70657E+01 rms(prec ) = 0.73625E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9311 0.9311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.45321498 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398533.93060607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19400041 PAW double counting = 52033.20154515 -50325.05597908 entropy T*S EENTRO = -0.00660214 eigenvalues EBANDS = -2918.80646835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.32799463 eV energy without entropy = -385.32139249 energy(sigma->0) = -385.32579392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) :-0.1766685E+03 (-0.1919777E+02) number of electron 674.0000014 magnetization 64.7237565 augmentation part 190.3588603 magnetization 46.9583167 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -3.789478 electrons x Angstroem Tr[quadrupol] -14415.073384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.420114 eV added-field ion interaction -79.808406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10064E+02 rms(broyden)= 0.10063E+02 rms(prec ) = 0.12460E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7751 1.2485 0.3018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.42365987 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399531.64070988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.42660826 PAW double counting = 56418.41890687 -54747.33580908 entropy T*S EENTRO = 0.00908748 eigenvalues EBANDS = -1957.92112657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -561.99648258 eV energy without entropy = -562.00557006 energy(sigma->0) = -561.99951174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10374 total energy-change (2. order) : 0.1490304E+02 (-0.1236564E+02) number of electron 674.0000015 magnetization 62.3261216 augmentation part 195.2308260 magnetization 50.3337737 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.889330 electrons x Angstroem Tr[quadrupol] -14413.245758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.442546 eV added-field ion interaction 139.933055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95196E+01 rms(broyden)= 0.95192E+01 rms(prec ) = 0.12069E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7588 1.6582 0.4488 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1493.14268944 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399042.16042533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.05105726 PAW double counting = 59177.22061497 -57538.01790605 entropy T*S EENTRO = 0.00660642 eigenvalues EBANDS = -2622.95897985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -547.09344268 eV energy without entropy = -547.10004910 energy(sigma->0) = -547.09564482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10291 total energy-change (2. order) : 0.1575012E+03 (-0.5306925E+01) number of electron 674.0000014 magnetization 59.7499658 augmentation part 202.9941174 magnetization 46.2935519 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.472972 electrons x Angstroem Tr[quadrupol] -14390.205457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006545 eV added-field ion interaction -14.194569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41465E+01 rms(broyden)= 0.41462E+01 rms(prec ) = 0.54890E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7934 2.0380 0.6386 0.3553 0.1419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.45106574 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398528.86423777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.75631958 PAW double counting = 61434.84847029 -59822.46665057 entropy T*S EENTRO = -0.00543374 eigenvalues EBANDS = -2801.93466013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.59222613 eV energy without entropy = -389.58679239 energy(sigma->0) = -389.59041488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10309 total energy-change (2. order) :-0.2661342E+02 (-0.4028801E+01) number of electron 674.0000015 magnetization 58.3123824 augmentation part 200.3538621 magnetization 44.1472207 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 1.862235 electrons x Angstroem Tr[quadrupol] -14405.536197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.101456 eV added-field ion interaction 72.557027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53905E+01 rms(broyden)= 0.53902E+01 rms(prec ) = 0.69967E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7426 2.1535 0.7055 0.4323 0.2911 0.1306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.10775114 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398878.29868565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.19810120 PAW double counting = 62340.23277569 -60729.51699633 entropy T*S EENTRO = -0.00778651 eigenvalues EBANDS = -2565.54370698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20564699 eV energy without entropy = -416.19786048 energy(sigma->0) = -416.20305148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9728 total energy-change (2. order) : 0.3645933E+02 (-0.1140828E+01) number of electron 674.0000014 magnetization 57.5770430 augmentation part 200.9859135 magnetization 43.4447584 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.426195 electrons x Angstroem Tr[quadrupol] -14401.749946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005314 eV added-field ion interaction 14.062339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30469E+01 rms(broyden)= 0.30468E+01 rms(prec ) = 0.34756E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6828 1.7778 0.8171 0.8171 0.2767 0.2767 0.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.70920432 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398908.52753044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.08505195 PAW double counting = 62507.32902097 -60896.23655681 entropy T*S EENTRO = 0.00936458 eigenvalues EBANDS = -2441.73777181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.74631676 eV energy without entropy = -379.75568134 energy(sigma->0) = -379.74943829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.6943452E+01 (-0.7366601E+00) number of electron 674.0000014 magnetization 56.2802111 augmentation part 200.5749349 magnetization 40.0524221 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.220849 electrons x Angstroem Tr[quadrupol] -14402.981198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001427 eV added-field ion interaction -3.333326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14209E+01 rms(broyden)= 0.14207E+01 rms(prec ) = 0.14679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6675 1.8462 0.8619 0.8619 0.4309 0.2703 0.2703 0.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31742705 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398962.55364975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.38354280 PAW double counting = 61642.31297366 -60018.53291575 entropy T*S EENTRO = -0.00644948 eigenvalues EBANDS = -2377.34669360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.80286460 eV energy without entropy = -372.79641511 energy(sigma->0) = -372.80071477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10348 total energy-change (2. order) :-0.4031491E+01 (-0.2431606E+00) number of electron 674.0000014 magnetization 54.9881887 augmentation part 200.8262266 magnetization 39.6007444 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.198136 electrons x Angstroem Tr[quadrupol] -14402.118620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001149 eV added-field ion interaction -5.946331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15147E+01 rms(broyden)= 0.15147E+01 rms(prec ) = 0.15993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6554 1.9520 0.8921 0.8921 0.5262 0.1312 0.2825 0.2825 0.2848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.70470018 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398937.75664215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.37153718 PAW double counting = 61751.88953873 -60129.15653127 entropy T*S EENTRO = -0.00952186 eigenvalues EBANDS = -2399.50033646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.83435519 eV energy without entropy = -376.82483333 energy(sigma->0) = -376.83118124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10031 total energy-change (2. order) :-0.8372406E+00 (-0.7913715E-01) number of electron 674.0000014 magnetization 52.7132287 augmentation part 200.8838922 magnetization 37.0075495 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.011729 electrons x Angstroem Tr[quadrupol] -14401.934679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.421989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10904E+01 rms(broyden)= 0.10904E+01 rms(prec ) = 0.11403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7038 2.0759 1.0168 1.0168 0.7374 0.5826 0.2773 0.2773 0.1312 0.2188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.23018685 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398930.91405876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.01144497 PAW double counting = 61994.39809111 -60374.46158548 entropy T*S EENTRO = -0.00817626 eigenvalues EBANDS = -2408.55039868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.67159579 eV energy without entropy = -377.66341953 energy(sigma->0) = -377.66887037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10416 total energy-change (2. order) :-0.4225416E+01 (-0.9965978E-01) number of electron 674.0000014 magnetization 49.7644279 augmentation part 200.7934270 magnetization 33.9418771 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.136907 electrons x Angstroem Tr[quadrupol] -14401.653303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction 4.108779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10052E+01 rms(broyden)= 0.10051E+01 rms(prec ) = 0.10552E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 2.1127 1.1648 1.1648 0.8287 0.6113 0.3620 0.2758 0.2758 0.1312 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.76041000 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398941.79988095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.26406518 PAW double counting = 62073.13881412 -60453.83375967 entropy T*S EENTRO = -0.00876996 eigenvalues EBANDS = -2403.04079071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.89701153 eV energy without entropy = -381.88824156 energy(sigma->0) = -381.89408821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11091 total energy-change (2. order) :-0.5747639E+01 (-0.1415953E+00) number of electron 674.0000014 magnetization 46.5581766 augmentation part 200.5827028 magnetization 31.0631517 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.148010 electrons x Angstroem Tr[quadrupol] -14401.957905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000641 eV added-field ion interaction 4.000376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11460E+01 rms(broyden)= 0.11460E+01 rms(prec ) = 0.13280E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7018 2.0391 1.0637 1.0637 0.8970 0.8970 0.5880 0.1312 0.2818 0.2818 0.2616 0.2148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.65191474 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398973.67811040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.20747375 PAW double counting = 62002.04413319 -60381.49372173 entropy T*S EENTRO = -0.01225331 eigenvalues EBANDS = -2374.98698718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.64465047 eV energy without entropy = -387.63239716 energy(sigma->0) = -387.64056603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11124 total energy-change (2. order) :-0.3729851E+01 (-0.1355578E+00) number of electron 674.0000014 magnetization 44.8246229 augmentation part 200.3958904 magnetization 29.8724119 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.006073 electrons x Angstroem Tr[quadrupol] -14403.206263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.309108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96450E+00 rms(broyden)= 0.96449E+00 rms(prec ) = 0.12099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7190 1.9274 1.9274 0.8164 0.8164 0.7400 0.7400 0.4958 0.1312 0.2782 0.2782 0.2707 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34307041 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399019.16280270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.39049315 PAW double counting = 61929.98979610 -60308.25697629 entropy T*S EENTRO = -0.01378657 eigenvalues EBANDS = -2328.28719590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.37450134 eV energy without entropy = -391.36071477 energy(sigma->0) = -391.36990581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.1730165E+01 (-0.5623047E-01) number of electron 674.0000014 magnetization 42.7858891 augmentation part 200.2886986 magnetization 28.6350806 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.024110 electrons x Angstroem Tr[quadrupol] -14404.415727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 1.514881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58672E+00 rms(broyden)= 0.58669E+00 rms(prec ) = 0.62353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7217 2.1100 2.1100 0.8391 0.8391 0.7342 0.7342 0.4384 0.4384 0.1312 0.2775 0.2775 0.2429 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16704389 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399044.10709236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.91086652 PAW double counting = 61926.32239471 -60304.53639842 entropy T*S EENTRO = -0.01326059 eigenvalues EBANDS = -2305.47112053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.10466630 eV energy without entropy = -393.09140572 energy(sigma->0) = -393.10024611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11042 total energy-change (2. order) :-0.3245174E+01 (-0.5004521E-01) number of electron 674.0000014 magnetization 40.5224910 augmentation part 200.2373647 magnetization 27.2023480 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.038441 electrons x Angstroem Tr[quadrupol] -14405.401770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 2.529988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55481E+00 rms(broyden)= 0.55478E+00 rms(prec ) = 0.57525E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7217 2.1933 2.1933 0.8945 0.8945 0.6592 0.6592 0.6032 0.6032 0.1312 0.2787 0.2787 0.2673 0.2416 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.18212455 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399062.16479808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.48233514 PAW double counting = 61883.92037504 -60261.77830524 entropy T*S EENTRO = -0.01889037 eigenvalues EBANDS = -2289.59558153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.34984002 eV energy without entropy = -396.33094965 energy(sigma->0) = -396.34354323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11412 total energy-change (2. order) :-0.2520718E+01 (-0.5746212E-01) number of electron 674.0000014 magnetization 35.1783077 augmentation part 200.1857939 magnetization 22.6690886 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.029319 electrons x Angstroem Tr[quadrupol] -14405.934319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.929602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53500E+00 rms(broyden)= 0.53500E+00 rms(prec ) = 0.54798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7725 2.4159 2.4159 1.0139 1.0139 0.8628 0.8628 0.6450 0.6450 0.3453 0.2786 0.2786 0.1312 0.2610 0.2088 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.72255239 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399077.16652210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.84083913 PAW double counting = 61826.68460526 -60203.99374680 entropy T*S EENTRO = -0.02466272 eigenvalues EBANDS = -2271.55652321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.87055759 eV energy without entropy = -398.84589486 energy(sigma->0) = -398.86233668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12913 total energy-change (2. order) :-0.5339262E+01 (-0.2168139E+00) number of electron 674.0000014 magnetization 31.0487032 augmentation part 200.1116524 magnetization 20.6650956 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.224997 electrons x Angstroem Tr[quadrupol] -14407.038596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001481 eV added-field ion interaction -14.136894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64789E+00 rms(broyden)= 0.64787E+00 rms(prec ) = 0.74900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7751 2.5598 2.5598 1.1697 1.1697 0.8503 0.8503 0.6093 0.6093 0.1312 0.2782 0.2782 0.3371 0.3371 0.2515 0.2114 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.51380495 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399108.12548429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.21122057 PAW double counting = 61715.21500471 -60091.49972386 entropy T*S EENTRO = -0.01245319 eigenvalues EBANDS = -2231.13508905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.20981969 eV energy without entropy = -404.19736650 energy(sigma->0) = -404.20566862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12287 total energy-change (2. order) :-0.2503806E+01 (-0.1066948E+00) number of electron 674.0000014 magnetization 25.5700641 augmentation part 199.9681076 magnetization 16.5862543 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.296519 electrons x Angstroem Tr[quadrupol] -14408.587522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002572 eV added-field ion interaction -15.091901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55128E+00 rms(broyden)= 0.55127E+00 rms(prec ) = 0.61554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9156 4.7061 2.3202 1.4088 1.4088 0.8149 0.8149 0.5823 0.5823 0.6347 0.6347 0.1312 0.2783 0.2783 0.3044 0.2554 0.2079 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.55770654 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399135.13741203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.48887340 PAW double counting = 61640.39313467 -60016.04245136 entropy T*S EENTRO = -0.00388872 eigenvalues EBANDS = -2204.59248873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.71362577 eV energy without entropy = -406.70973705 energy(sigma->0) = -406.71232953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13192 total energy-change (2. order) :-0.3137400E+01 (-0.1636683E+00) number of electron 674.0000014 magnetization 20.4779242 augmentation part 199.8347162 magnetization 13.8142099 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.382431 electrons x Angstroem Tr[quadrupol] -14410.467332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004279 eV added-field ion interaction -18.323531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57453E+00 rms(broyden)= 0.57451E+00 rms(prec ) = 0.60613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0092 6.7276 2.3029 1.4915 1.4915 0.8375 0.8375 0.7479 0.6639 0.5892 0.5892 0.1312 0.2783 0.2783 0.3158 0.2568 0.2174 0.2079 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.32437026 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399162.33359346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.12852531 PAW double counting = 61574.59541978 -59950.17076069 entropy T*S EENTRO = -0.02565745 eigenvalues EBANDS = -2174.99222972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85102551 eV energy without entropy = -409.82536806 energy(sigma->0) = -409.84247303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12566 total energy-change (2. order) :-0.2220349E+01 (-0.1033317E+00) number of electron 674.0000014 magnetization 20.0888713 augmentation part 199.2036430 magnetization 15.6852819 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.500865 electrons x Angstroem Tr[quadrupol] -14411.861736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007339 eV added-field ion interaction -23.998077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89551E+00 rms(broyden)= 0.89417E+00 rms(prec ) = 0.99829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 6.7351 2.3106 1.4931 1.4931 0.8386 0.8386 0.7510 0.6615 0.5892 0.5892 0.2783 0.2783 0.1312 0.3158 0.2568 0.2176 0.2079 0.2015 0.0089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.64676324 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399177.51594444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.36012096 PAW double counting = 61507.44262507 -59883.16161227 entropy T*S EENTRO = -0.02723232 eigenvalues EBANDS = -2154.43899555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07137484 eV energy without entropy = -412.04414253 energy(sigma->0) = -412.06229741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10495 total energy-change (2. order) :-0.1604932E+00 (-0.4166903E-02) number of electron 674.0000014 magnetization 17.5065316 augmentation part 199.7247148 magnetization 13.3593231 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.474449 electrons x Angstroem Tr[quadrupol] -14411.637006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006585 eV added-field ion interaction -22.732400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61515E+00 rms(broyden)= 0.61431E+00 rms(prec ) = 0.65874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9605 7.3453 2.3482 1.5645 1.5645 0.8534 0.8534 0.7025 0.7025 0.5901 0.5901 0.2783 0.2783 0.3115 0.2584 0.1312 0.2102 0.2102 0.1984 0.1098 0.1098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.91319400 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399170.76429214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.14632908 PAW double counting = 61487.22944298 -59862.86010610 entropy T*S EENTRO = -0.02091685 eigenvalues EBANDS = -2162.49841948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.23186805 eV energy without entropy = -412.21095119 energy(sigma->0) = -412.22489576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11747 total energy-change (2. order) :-0.1321984E+01 (-0.1703427E-01) number of electron 674.0000014 magnetization 16.6571941 augmentation part 199.0203457 magnetization 13.8147707 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.623180 electrons x Angstroem Tr[quadrupol] -14411.717715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011362 eV added-field ion interaction -50.311379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97124E+00 rms(broyden)= 0.97007E+00 rms(prec ) = 0.11053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 7.3536 2.3496 1.5660 1.5660 0.8537 0.8537 0.7022 0.7022 0.5901 0.5901 0.2783 0.2783 0.3115 0.2584 0.1312 0.2097 0.2097 0.1981 0.1129 0.1129 0.0070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.32943951 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399183.32152142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26040405 PAW double counting = 61455.06919691 -59830.69693385 entropy T*S EENTRO = -0.01401790 eigenvalues EBANDS = -2122.80331947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55385170 eV energy without entropy = -413.53983380 energy(sigma->0) = -413.54917907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10507 total energy-change (2. order) :-0.4716804E-01 (-0.2657677E-02) number of electron 674.0000014 magnetization 12.7384969 augmentation part 199.0235783 magnetization 10.2302398 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.612550 electrons x Angstroem Tr[quadrupol] -14411.238344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010977 eV added-field ion interaction -58.591262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96635E+00 rms(broyden)= 0.96630E+00 rms(prec ) = 0.11006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9949 8.4998 2.2944 1.6559 1.6559 0.8607 0.8607 0.6891 0.6891 0.7362 0.6386 0.5812 0.5812 0.2784 0.2784 0.3217 0.1312 0.2621 0.2468 0.2082 0.2020 0.1670 0.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.04994031 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399182.38538802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19670538 PAW double counting = 61440.03354755 -59815.65042755 entropy T*S EENTRO = -0.00909523 eigenvalues EBANDS = -2115.45920265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.60101974 eV energy without entropy = -413.59192451 energy(sigma->0) = -413.59798799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12852 total energy-change (2. order) :-0.4932428E+00 (-0.1688540E-01) number of electron 674.0000014 magnetization 7.5680534 augmentation part 199.0547474 magnetization 6.2147887 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.628312 electrons x Angstroem Tr[quadrupol] -14411.220307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011549 eV added-field ion interaction -63.848229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92846E+00 rms(broyden)= 0.92845E+00 rms(prec ) = 0.10680E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1229 11.2520 2.1663 1.8396 1.8396 1.0510 1.0510 0.7961 0.7961 0.7081 0.6009 0.6009 0.6278 0.3633 0.2784 0.2784 0.1312 0.3168 0.2575 0.2476 0.2080 0.2017 0.1654 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.79240180 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399173.50654709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58511126 PAW double counting = 61410.56251120 -59786.40003400 entropy T*S EENTRO = 0.01513039 eigenvalues EBANDS = -2118.76573652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09426249 eV energy without entropy = -414.10939288 energy(sigma->0) = -414.09930596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13237 total energy-change (2. order) :-0.3238151E+00 (-0.1747104E-01) number of electron 674.0000014 magnetization 6.6346140 augmentation part 199.4751235 magnetization 6.6426080 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.611322 electrons x Angstroem Tr[quadrupol] -14410.966099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010933 eV added-field ion interaction -60.297818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63299E+00 rms(broyden)= 0.63176E+00 rms(prec ) = 0.70660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 11.9734 2.0095 1.8540 1.8540 1.1844 1.1844 0.8030 0.8030 0.7079 0.6796 0.6030 0.6030 0.4199 0.2784 0.2784 0.3197 0.1312 0.2583 0.2433 0.2080 0.2018 0.1634 0.1424 0.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.34342818 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399150.45029196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86892550 PAW double counting = 61403.04754590 -59779.41233235 entropy T*S EENTRO = 0.01828284 eigenvalues EBANDS = -2144.45653614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.41807758 eV energy without entropy = -414.43636042 energy(sigma->0) = -414.42417186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11156 total energy-change (2. order) :-0.4222698E+00 (-0.9410404E-02) number of electron 674.0000014 magnetization 6.1123509 augmentation part 199.5167625 magnetization 6.2437329 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.531664 electrons x Angstroem Tr[quadrupol] -14410.604461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008270 eV added-field ion interaction -52.440662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52925E+00 rms(broyden)= 0.52913E+00 rms(prec ) = 0.59748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 12.4701 2.0203 1.9398 1.9398 1.2176 1.2176 0.8089 0.8089 0.6858 0.6858 0.5905 0.5905 0.1312 0.3628 0.3302 0.2784 0.2784 0.2953 0.2953 0.2566 0.2375 0.2080 0.2017 0.1645 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.20324869 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399130.81536456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29861788 PAW double counting = 61455.10551003 -59832.03220919 entropy T*S EENTRO = 0.01442364 eigenvalues EBANDS = -2171.23747434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84034739 eV energy without entropy = -414.85477102 energy(sigma->0) = -414.84515526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10972 total energy-change (2. order) :-0.2093230E+00 (-0.5491060E-02) number of electron 674.0000014 magnetization 0.4990225 augmentation part 199.5444845 magnetization 0.6928636 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.484937 electrons x Angstroem Tr[quadrupol] -14410.141531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006880 eV added-field ion interaction -47.831822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52226E+00 rms(broyden)= 0.52225E+00 rms(prec ) = 0.59558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 18.4665 2.3752 2.3752 2.0707 1.2385 1.2385 0.8542 0.8542 0.6749 0.6749 0.6369 0.6369 0.5513 0.5513 0.2784 0.2784 0.3172 0.3172 0.1312 0.2571 0.2450 0.2081 0.2017 0.1644 0.1773 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.81347773 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399112.03709282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96580216 PAW double counting = 61469.81148421 -59846.95203734 entropy T*S EENTRO = 0.01507810 eigenvalues EBANDS = -2194.28928286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04967034 eV energy without entropy = -415.06474844 energy(sigma->0) = -415.05469637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13641 total energy-change (2. order) : 0.3303322E+00 (-0.3406061E-01) number of electron 674.0000014 magnetization 0.3866892 augmentation part 200.0823801 magnetization 0.5822166 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.322274 electrons x Angstroem Tr[quadrupol] -14408.169298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003038 eV added-field ion interaction -29.864409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46965E+00 rms(broyden)= 0.46779E+00 rms(prec ) = 0.47612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 19.3016 2.3064 2.3064 2.0042 1.2587 1.2587 0.8698 0.8698 0.6942 0.6942 0.6586 0.6586 0.5642 0.4477 0.3111 0.2784 0.2784 0.2898 0.2898 0.1312 0.2576 0.2411 0.2080 0.2017 0.1655 0.1697 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.78473228 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399020.09282538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37873324 PAW double counting = 61483.70862299 -59861.73685065 entropy T*S EENTRO = 0.00628249 eigenvalues EBANDS = -2302.39093355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71933812 eV energy without entropy = -414.72562061 energy(sigma->0) = -414.72143228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10758 total energy-change (2. order) :-0.5104187E+00 (-0.3325682E-02) number of electron 674.0000014 magnetization 1.1909775 augmentation part 200.0950257 magnetization 1.4097277 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.313360 electrons x Angstroem Tr[quadrupol] -14408.290970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002873 eV added-field ion interaction -28.103426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43271E+00 rms(broyden)= 0.43261E+00 rms(prec ) = 0.45497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 19.2509 2.2929 2.2929 1.9465 1.2758 1.2758 0.8957 0.8957 0.7197 0.7197 0.6598 0.6598 0.5603 0.3981 0.3981 0.4584 0.2784 0.2784 0.1312 0.3104 0.2821 0.2562 0.2433 0.2081 0.2016 0.1646 0.1754 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.54588063 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399017.83059650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92150243 PAW double counting = 61498.22707803 -59876.41448652 entropy T*S EENTRO = 0.00468779 eigenvalues EBANDS = -2306.30672318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22975686 eV energy without entropy = -415.23444465 energy(sigma->0) = -415.23131946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.3334335E+00 (-0.2836013E-02) number of electron 674.0000014 magnetization 2.6692018 augmentation part 200.0920764 magnetization 2.6955865 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.346202 electrons x Angstroem Tr[quadrupol] -14408.777670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003506 eV added-field ion interaction -17.620613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38747E+00 rms(broyden)= 0.38746E+00 rms(prec ) = 0.41342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 19.7180 2.3422 2.3422 1.8469 1.2958 1.2958 1.0054 1.0054 0.7607 0.7607 0.5898 0.5898 0.6430 0.6430 0.5244 0.5244 0.2784 0.2784 0.3139 0.3139 0.1312 0.2576 0.2435 0.2081 0.2017 0.1948 0.1648 0.1728 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.02806039 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399016.37739870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64994560 PAW double counting = 61520.65059437 -59898.96308598 entropy T*S EENTRO = 0.00478992 eigenvalues EBANDS = -2318.17899643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56319038 eV energy without entropy = -415.56798029 energy(sigma->0) = -415.56478702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12290 total energy-change (2. order) :-0.6478937E+00 (-0.9822151E-02) number of electron 674.0000014 magnetization 2.9832863 augmentation part 200.1026400 magnetization 2.6552378 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.295473 electrons x Angstroem Tr[quadrupol] -14408.509103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002554 eV added-field ion interaction -8.867573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32970E+00 rms(broyden)= 0.32969E+00 rms(prec ) = 0.39420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 20.7792 2.3928 2.3928 1.9153 1.2769 1.2769 1.1915 1.1915 0.7836 0.7836 0.6217 0.6217 0.6223 0.6223 0.5277 0.5277 0.3688 0.2784 0.2784 0.3245 0.1312 0.2983 0.2568 0.2425 0.2080 0.2016 0.1748 0.1646 0.1686 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.78205225 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -399000.62810146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03919762 PAW double counting = 61567.40252492 -59946.04320396 entropy T*S EENTRO = 0.00291522 eigenvalues EBANDS = -2342.38936916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21108409 eV energy without entropy = -416.21399931 energy(sigma->0) = -416.21205583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12070 total energy-change (2. order) :-0.1926778E+00 (-0.5987431E-02) number of electron 674.0000014 magnetization 2.5141681 augmentation part 200.1333200 magnetization 2.0709841 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.222576 electrons x Angstroem Tr[quadrupol] -14407.202825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001449 eV added-field ion interaction -11.992490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25322E+00 rms(broyden)= 0.25322E+00 rms(prec ) = 0.32410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 22.2881 2.4156 2.4156 2.1543 1.3618 1.3618 1.2407 1.2407 0.8328 0.8328 0.6567 0.6567 0.5658 0.5658 0.5639 0.5639 0.5515 0.2784 0.2784 0.3511 0.3140 0.1312 0.2726 0.2562 0.2427 0.2081 0.2016 0.1758 0.1649 0.1660 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.65824036 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398970.99185513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72257775 PAW double counting = 61578.26652046 -59957.03097541 entropy T*S EENTRO = 0.00299778 eigenvalues EBANDS = -2368.65416813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40376186 eV energy without entropy = -416.40675964 energy(sigma->0) = -416.40476112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11199 total energy-change (2. order) :-0.1470059E+00 (-0.2380779E-02) number of electron 674.0000014 magnetization 2.1778882 augmentation part 200.1627758 magnetization 1.7913163 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.198651 electrons x Angstroem Tr[quadrupol] -14406.334812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001154 eV added-field ion interaction -12.481543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15823E+00 rms(broyden)= 0.15823E+00 rms(prec ) = 0.19270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 23.1175 2.5263 2.5263 2.0687 1.4011 1.4011 1.2592 1.2592 0.8457 0.8457 0.7259 0.7259 0.5815 0.5815 0.5516 0.5516 0.5563 0.4158 0.2784 0.2784 0.3125 0.3125 0.1312 0.2568 0.2478 0.2430 0.2081 0.2016 0.1751 0.1646 0.1663 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.16948236 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398947.36116907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44546046 PAW double counting = 61568.42949577 -59947.13050477 entropy T*S EENTRO = 0.00210898 eigenvalues EBANDS = -2391.72854198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55076778 eV energy without entropy = -416.55287677 energy(sigma->0) = -416.55147078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10703 total energy-change (2. order) :-0.2223877E+00 (-0.9451271E-03) number of electron 674.0000014 magnetization 2.0609978 augmentation part 200.1852758 magnetization 1.7251090 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.186427 electrons x Angstroem Tr[quadrupol] -14405.720639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001017 eV added-field ion interaction -12.269690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10388E+00 rms(broyden)= 0.10388E+00 rms(prec ) = 0.11742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 23.2833 2.5921 2.5921 1.9205 1.4218 1.4218 1.2785 1.2785 0.8546 0.8546 0.7213 0.7213 0.6392 0.6392 0.5373 0.5373 0.5247 0.5247 0.3649 0.2784 0.2784 0.1312 0.3186 0.3017 0.2578 0.2457 0.2414 0.2081 0.2016 0.1752 0.1646 0.1660 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.38147274 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398931.32842126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15597270 PAW double counting = 61572.76042499 -59951.48613575 entropy T*S EENTRO = 0.00204990 eigenvalues EBANDS = -2407.88141931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77315552 eV energy without entropy = -416.77520542 energy(sigma->0) = -416.77383882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10386 total energy-change (2. order) :-0.1499702E+00 (-0.3077517E-03) number of electron 674.0000014 magnetization 1.8057318 augmentation part 200.1916996 magnetization 1.4859765 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.167906 electrons x Angstroem Tr[quadrupol] -14405.383379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000825 eV added-field ion interaction -11.551711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10442E+00 rms(broyden)= 0.10442E+00 rms(prec ) = 0.11907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 23.4439 2.6795 2.6795 1.7283 1.4664 1.4664 1.3117 1.3117 0.8333 0.8333 0.8009 0.8009 0.6919 0.6919 0.5558 0.5558 0.5722 0.5722 0.3962 0.2784 0.2784 0.3191 0.3084 0.1312 0.2582 0.2501 0.2424 0.2081 0.2016 0.1905 0.1751 0.1645 0.1662 0.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.09964389 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398922.60827766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98533768 PAW double counting = 61578.35844743 -59957.11698303 entropy T*S EENTRO = 0.00122396 eigenvalues EBANDS = -2417.26541840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92312567 eV energy without entropy = -416.92434963 energy(sigma->0) = -416.92353366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10918 total energy-change (2. order) :-0.8210762E-01 (-0.4327402E-03) number of electron 674.0000014 magnetization 1.2074169 augmentation part 200.1980002 magnetization 0.9381367 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.139998 electrons x Angstroem Tr[quadrupol] -14404.843049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000573 eV added-field ion interaction -9.213968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88718E-01 rms(broyden)= 0.88717E-01 rms(prec ) = 0.10367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 23.9327 2.6712 2.6712 1.8220 1.6961 1.6961 1.2693 1.2693 1.0159 1.0159 0.8102 0.8102 0.7024 0.7024 0.5561 0.5561 0.5720 0.5720 0.5129 0.3828 0.2784 0.2784 0.3149 0.3052 0.1312 0.2573 0.2460 0.2427 0.2081 0.2016 0.0491 0.1752 0.1646 0.1660 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.43763872 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398906.47431952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86006608 PAW double counting = 61586.09529968 -59964.88791537 entropy T*S EENTRO = 0.00113690 eigenvalues EBANDS = -2435.66004025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00523329 eV energy without entropy = -417.00637019 energy(sigma->0) = -417.00561226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11400 total energy-change (2. order) :-0.5989838E-01 (-0.6042240E-03) number of electron 674.0000014 magnetization 0.4693191 augmentation part 200.2078440 magnetization 0.3194327 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.114336 electrons x Angstroem Tr[quadrupol] -14404.077537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction -7.183911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62625E-01 rms(broyden)= 0.62624E-01 rms(prec ) = 0.68331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 24.2597 2.8013 2.3238 2.3238 1.8776 1.8776 1.2733 1.2733 1.0401 1.0401 0.8208 0.8208 0.7341 0.7341 0.5537 0.5537 0.5914 0.5914 0.5520 0.4036 0.2784 0.2784 0.1312 0.3276 0.3156 0.3055 0.2574 0.2455 0.2425 0.2081 0.2016 0.0491 0.1752 0.1645 0.1661 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.46788599 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398884.19089458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72467539 PAW double counting = 61583.45748570 -59962.19808642 entropy T*S EENTRO = 0.00048715 eigenvalues EBANDS = -2459.94958537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06513167 eV energy without entropy = -417.06561882 energy(sigma->0) = -417.06529405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11499 total energy-change (2. order) :-0.5479540E-01 (-0.6092802E-03) number of electron 674.0000014 magnetization 0.2483584 augmentation part 200.2148187 magnetization 0.2543127 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.099678 electrons x Angstroem Tr[quadrupol] -14403.381266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction -5.965523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50290E-01 rms(broyden)= 0.50288E-01 rms(prec ) = 0.53251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 24.2626 2.7344 2.5618 2.5618 1.9704 1.9704 1.3201 1.3201 1.0259 1.0259 1.0633 0.8252 0.8252 0.5520 0.5520 0.5986 0.5986 0.5916 0.5916 0.5910 0.3895 0.2784 0.2784 0.1312 0.3150 0.3150 0.2864 0.2572 0.2452 0.2426 0.2081 0.2016 0.0491 0.1752 0.1645 0.1660 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.68636613 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398864.32977417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60515130 PAW double counting = 61572.61905568 -59951.22802794 entropy T*S EENTRO = 0.00055301 eigenvalues EBANDS = -2481.09615154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11992707 eV energy without entropy = -417.12048008 energy(sigma->0) = -417.12011141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11131 total energy-change (2. order) :-0.8705036E-01 (-0.4104592E-03) number of electron 674.0000014 magnetization 0.0067414 augmentation part 200.2087750 magnetization 0.0528818 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.097459 electrons x Angstroem Tr[quadrupol] -14402.967547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction -5.251164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45918E-01 rms(broyden)= 0.45917E-01 rms(prec ) = 0.50239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 24.3561 3.6730 2.6735 2.0819 2.0819 1.8256 1.5889 1.3402 1.3402 1.0349 1.0349 0.8224 0.8224 0.6570 0.6570 0.5524 0.5524 0.5911 0.5911 0.5816 0.4294 0.3731 0.2784 0.2784 0.1312 0.3167 0.3072 0.2765 0.2572 0.2447 0.2429 0.2081 0.2016 0.0491 0.1752 0.1645 0.1660 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.40073780 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398853.47483546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49944599 PAW double counting = 61574.11183892 -59952.66535776 entropy T*S EENTRO = 0.00054348 eigenvalues EBANDS = -2492.70225088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20697744 eV energy without entropy = -417.20752092 energy(sigma->0) = -417.20715860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11932 total energy-change (2. order) :-0.1297945E+00 (-0.7287695E-03) number of electron 674.0000014 magnetization -0.2510623 augmentation part 200.1978539 magnetization -0.1679571 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.098129 electrons x Angstroem Tr[quadrupol] -14402.566919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction -4.994446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34764E-01 rms(broyden)= 0.34763E-01 rms(prec ) = 0.38055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 24.5918 5.1612 2.3362 2.3362 2.0125 1.8344 1.8344 1.3391 1.3391 1.0295 1.0295 0.8215 0.8215 0.7541 0.7541 0.5515 0.5515 0.5948 0.5948 0.5718 0.5718 0.3926 0.2784 0.2784 0.1312 0.3287 0.3152 0.3059 0.0491 0.2650 0.2572 0.2447 0.2428 0.2081 0.2016 0.1752 0.1645 0.1660 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.65745173 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398844.09755707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35930831 PAW double counting = 61578.34748937 -59956.88749163 entropy T*S EENTRO = 0.00099248 eigenvalues EBANDS = -2502.33986558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33677192 eV energy without entropy = -417.33776441 energy(sigma->0) = -417.33710275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12031 total energy-change (2. order) :-0.1064852E+00 (-0.6333252E-03) number of electron 674.0000014 magnetization -0.3837629 augmentation part 200.1946011 magnetization -0.2611063 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.106195 electrons x Angstroem Tr[quadrupol] -14402.300556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction -5.088160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34076E-01 rms(broyden)= 0.34075E-01 rms(prec ) = 0.38019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 24.7069 6.1881 2.5572 2.5572 1.9351 1.8168 1.8168 1.3361 1.3361 1.0155 1.0155 0.8225 0.8225 0.9456 0.7341 0.5521 0.5521 0.5972 0.5972 0.6079 0.6079 0.4306 0.3821 0.2784 0.2784 0.1312 0.3205 0.3031 0.3031 0.0491 0.2580 0.2554 0.2452 0.2427 0.2081 0.2016 0.1752 0.1645 0.1660 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.56368993 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398837.46312196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23909050 PAW double counting = 61576.84615060 -59955.38329749 entropy T*S EENTRO = 0.00085572 eigenvalues EBANDS = -2508.86952489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44325713 eV energy without entropy = -417.44411285 energy(sigma->0) = -417.44354237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11821 total energy-change (2. order) :-0.7874588E-01 (-0.4758012E-03) number of electron 674.0000014 magnetization -0.2471026 augmentation part 200.1946565 magnetization -0.1109773 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.119705 electrons x Angstroem Tr[quadrupol] -14402.189925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -5.021148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31549E-01 rms(broyden)= 0.31549E-01 rms(prec ) = 0.35138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 24.6167 7.2063 2.6206 2.6206 1.9613 1.8936 1.8936 1.3259 1.3259 1.2493 1.0285 1.0285 0.8232 0.8232 0.7061 0.7061 0.5521 0.5521 0.6558 0.5896 0.5896 0.5310 0.4018 0.2784 0.2784 0.3488 0.1312 0.0491 0.3137 0.3126 0.2839 0.2574 0.2433 0.2443 0.2521 0.2081 0.2016 0.1752 0.1645 0.1660 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.63061259 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398834.29385053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15275200 PAW double counting = 61574.28989841 -59952.83490325 entropy T*S EENTRO = 0.00093979 eigenvalues EBANDS = -2512.09035248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52200301 eV energy without entropy = -417.52294279 energy(sigma->0) = -417.52231627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11981 total energy-change (2. order) :-0.6785273E-01 (-0.4059366E-03) number of electron 674.0000014 magnetization -0.0360051 augmentation part 200.1918450 magnetization 0.0567954 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.134071 electrons x Angstroem Tr[quadrupol] -14402.243821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000526 eV added-field ion interaction -5.223735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24551E-01 rms(broyden)= 0.24550E-01 rms(prec ) = 0.26876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 24.4649 8.2592 2.6771 2.6771 2.0276 2.0276 1.7076 1.7076 1.3240 1.3240 1.0010 1.0010 0.8222 0.8222 0.7584 0.7584 0.6992 0.5520 0.5520 0.5925 0.5925 0.5435 0.4489 0.3799 0.2784 0.2784 0.1312 0.0491 0.3306 0.3131 0.3060 0.2781 0.2081 0.2016 0.2573 0.2430 0.2468 0.2453 0.1752 0.1645 0.1660 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.42791847 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398836.09882293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09625920 PAW double counting = 61574.48940214 -59953.05212493 entropy T*S EENTRO = 0.00082342 eigenvalues EBANDS = -2510.07621156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58985574 eV energy without entropy = -417.59067916 energy(sigma->0) = -417.59013021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) :-0.4583794E-01 (-0.2674883E-03) number of electron 674.0000014 magnetization 0.0300217 augmentation part 200.1875552 magnetization 0.0633450 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.149980 electrons x Angstroem Tr[quadrupol] -14402.034401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000658 eV added-field ion interaction -10.318415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17377E-01 rms(broyden)= 0.17377E-01 rms(prec ) = 0.20062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 24.4433 9.1494 2.8048 2.8048 2.0534 2.0534 1.8437 1.8437 1.3222 1.3222 0.9986 0.9986 0.8220 0.8220 0.8769 0.7457 0.7457 0.5521 0.5521 0.5910 0.5910 0.5519 0.5519 0.4130 0.3747 0.2784 0.2784 0.1312 0.0491 0.3209 0.3091 0.3091 0.2081 0.2016 0.2712 0.2573 0.2428 0.2452 0.2452 0.1752 0.1645 0.1660 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.33310666 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398838.04451003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06576145 PAW double counting = 61574.70963062 -59953.26806676 entropy T*S EENTRO = 0.00072168 eigenvalues EBANDS = -2503.05523777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63569369 eV energy without entropy = -417.63641537 energy(sigma->0) = -417.63593425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11252 total energy-change (2. order) :-0.3967277E-01 (-0.1601811E-03) number of electron 674.0000014 magnetization -0.0156041 augmentation part 200.1872576 magnetization -0.0067946 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.166569 electrons x Angstroem Tr[quadrupol] -14401.903408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000812 eV added-field ion interaction -13.447633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15595E-01 rms(broyden)= 0.15595E-01 rms(prec ) = 0.19045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 24.5325 10.2572 2.9471 2.9471 2.0697 2.0697 1.9031 1.9031 1.3223 1.3223 1.0240 1.0240 0.8222 0.8222 0.9013 0.9013 0.5521 0.5521 0.6635 0.6635 0.5913 0.5913 0.5523 0.5523 0.3932 0.2784 0.2784 0.3618 0.1312 0.0491 0.3169 0.3122 0.2998 0.2081 0.2016 0.2700 0.2572 0.2449 0.2449 0.2426 0.1752 0.1645 0.1660 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.20373517 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398838.13361227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.02920611 PAW double counting = 61574.68058173 -59953.23669906 entropy T*S EENTRO = 0.00057771 eigenvalues EBANDS = -2499.84205631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67536645 eV energy without entropy = -417.67594417 energy(sigma->0) = -417.67555902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11230 total energy-change (2. order) :-0.3931423E-01 (-0.1135395E-03) number of electron 674.0000014 magnetization -0.0250388 augmentation part 200.1900338 magnetization -0.0125426 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.175675 electrons x Angstroem Tr[quadrupol] -14401.877803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000903 eV added-field ion interaction -14.706975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13489E-01 rms(broyden)= 0.13489E-01 rms(prec ) = 0.15797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5561 24.5535 11.0039 3.1628 2.4379 1.8369 1.8369 1.4000 1.4000 1.5318 1.2995 1.2995 0.7332 0.7332 0.7065 0.7065 0.5823 0.5823 0.5432 0.5065 0.5065 0.0456 0.4080 0.4080 0.1125 0.3326 0.3149 0.3120 0.3120 0.1774 0.1690 0.1662 0.1662 0.2893 0.2088 0.2015 0.2687 0.2568 0.2423 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.94430160 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398838.09071693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.98536277 PAW double counting = 61574.48494310 -59953.05478472 entropy T*S EENTRO = 0.00059447 eigenvalues EBANDS = -2498.60728147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71468069 eV energy without entropy = -417.71527516 energy(sigma->0) = -417.71487885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10247 total energy-change (2. order) :-0.2048092E-01 (-0.3652554E-04) number of electron 674.0000014 magnetization -0.0124679 augmentation part 200.1913206 magnetization -0.0002193 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.178896 electrons x Angstroem Tr[quadrupol] -14401.872124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000936 eV added-field ion interaction -14.976656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12571E-01 rms(broyden)= 0.12571E-01 rms(prec ) = 0.14734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5452 24.5427 11.2745 3.3004 2.3798 1.8110 1.8110 1.7910 1.4032 1.4032 1.3063 1.3063 0.7358 0.7358 0.5922 0.5922 0.6985 0.6985 0.5724 0.5724 0.5607 0.0441 0.1083 0.4273 0.4036 0.3568 0.1775 0.1699 0.1659 0.1667 0.3282 0.3282 0.3236 0.3052 0.2923 0.2083 0.2015 0.2683 0.2563 0.2425 0.2466 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.67458719 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398837.85169727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.96235263 PAW double counting = 61575.32300613 -59953.90008954 entropy T*S EENTRO = 0.00058699 eigenvalues EBANDS = -2498.56680820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73516161 eV energy without entropy = -417.73574860 energy(sigma->0) = -417.73535727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8868 total energy-change (2. order) :-0.5187710E-02 (-0.8986312E-05) number of electron 674.0000014 magnetization -0.0237889 augmentation part 200.1907549 magnetization -0.0147821 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.182486 electrons x Angstroem Tr[quadrupol] -14401.924107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000974 eV added-field ion interaction -14.732691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12001E-01 rms(broyden)= 0.12001E-01 rms(prec ) = 0.14199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 24.5949 11.4564 3.5538 2.3831 1.8170 1.8170 1.8266 1.4053 1.4053 1.5420 1.2847 0.7268 0.7268 0.7662 0.7662 0.5794 0.5794 0.6393 0.6393 0.5558 0.0441 0.4988 0.1068 0.4242 0.3982 0.3456 0.1774 0.1695 0.1659 0.1667 0.3223 0.3223 0.3129 0.3048 0.2015 0.2083 0.2719 0.2668 0.2555 0.2424 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.91851493 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398838.72375296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95956463 PAW double counting = 61575.51254645 -59954.08623400 entropy T*S EENTRO = 0.00062749 eigenvalues EBANDS = -2497.94451632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74034932 eV energy without entropy = -417.74097681 energy(sigma->0) = -417.74055848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8778 total energy-change (2. order) :-0.3941462E-02 (-0.8359701E-05) number of electron 674.0000014 magnetization -0.0380213 augmentation part 200.1903299 magnetization -0.0267789 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.187352 electrons x Angstroem Tr[quadrupol] -14401.983857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001027 eV added-field ion interaction -14.566538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11677E-01 rms(broyden)= 0.11677E-01 rms(prec ) = 0.13940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 24.6285 11.6732 3.8527 2.4459 1.8141 1.8141 1.8711 1.8711 1.4047 1.4047 1.1988 0.9352 0.7365 0.7365 0.8025 0.5850 0.5850 0.6531 0.6531 0.5767 0.5767 0.0445 0.0987 0.4350 0.3942 0.3942 0.3429 0.1769 0.1686 0.1659 0.1666 0.2015 0.2085 0.3174 0.3174 0.2945 0.3124 0.2707 0.2562 0.2504 0.2425 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.08461531 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398839.78835170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95689884 PAW double counting = 61575.46558283 -59954.03512493 entropy T*S EENTRO = 0.00063093 eigenvalues EBANDS = -2497.05144254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74429078 eV energy without entropy = -417.74492171 energy(sigma->0) = -417.74450109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8425 total energy-change (2. order) :-0.1941594E-02 (-0.6393264E-05) number of electron 674.0000014 magnetization -0.0349781 augmentation part 200.1899589 magnetization -0.0210367 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.191478 electrons x Angstroem Tr[quadrupol] -14402.038735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001073 eV added-field ion interaction -14.316031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11139E-01 rms(broyden)= 0.11139E-01 rms(prec ) = 0.13325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 24.6175 11.8599 4.0839 2.4850 1.9928 1.9928 1.7864 1.7864 1.4047 1.4047 1.1561 1.1561 0.8404 0.7352 0.7352 0.5839 0.5839 0.6603 0.6603 0.5786 0.5786 0.0441 0.5341 0.4429 0.1057 0.4021 0.3663 0.1771 0.1689 0.1660 0.1666 0.2015 0.2084 0.3316 0.3113 0.3113 0.3146 0.2934 0.2696 0.2560 0.2472 0.2421 0.2444 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.33507579 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398840.66310954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95476574 PAW double counting = 61575.29151895 -59953.85870066 entropy T*S EENTRO = 0.00064564 eigenvalues EBANDS = -2496.42932876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74623237 eV energy without entropy = -417.74687801 energy(sigma->0) = -417.74644758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7566 total energy-change (2. order) :-0.5158031E-03 (-0.2660642E-05) number of electron 674.0000014 magnetization -0.0301667 augmentation part 200.1894744 magnetization -0.0173778 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.194280 electrons x Angstroem Tr[quadrupol] -14402.092225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001104 eV added-field ion interaction -13.945871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10609E-01 rms(broyden)= 0.10609E-01 rms(prec ) = 0.12704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5228 21.9384 11.9112 4.1475 2.4295 1.9840 1.5620 1.5620 1.3455 1.3455 1.1066 1.1066 0.7533 0.7533 0.6674 0.6674 0.5602 0.5602 0.6350 0.5694 0.0453 0.1013 0.4131 0.4131 0.3886 0.3518 0.1751 0.1647 0.1693 0.1668 0.2016 0.3196 0.3108 0.2929 0.2929 0.2692 0.2556 0.2383 0.2470 0.2449 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.70520487 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398841.47962774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95454319 PAW double counting = 61575.27479715 -59953.84177525 entropy T*S EENTRO = 0.00064316 eigenvalues EBANDS = -2495.98343401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74674818 eV energy without entropy = -417.74739134 energy(sigma->0) = -417.74696256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7078 total energy-change (2. order) :-0.3440539E-03 (-0.1744555E-05) number of electron 674.0000014 magnetization -0.0227081 augmentation part 200.1888181 magnetization -0.0112362 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.196974 electrons x Angstroem Tr[quadrupol] -14402.142678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001135 eV added-field ion interaction -13.551523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10235E-01 rms(broyden)= 0.10235E-01 rms(prec ) = 0.12318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 21.9241 11.9725 4.2382 2.3569 2.0147 1.5992 1.5992 1.3859 1.3859 1.0408 1.0408 0.8487 0.8487 0.6307 0.6307 0.5526 0.5526 0.6461 0.5798 0.0464 0.4452 0.4452 0.1040 0.4316 0.3878 0.3394 0.1752 0.1646 0.1697 0.1665 0.2016 0.3167 0.3007 0.3007 0.2896 0.2692 0.2564 0.2389 0.2469 0.2450 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.09952149 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398842.23422786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95503508 PAW double counting = 61574.88273356 -59953.44348797 entropy T*S EENTRO = 0.00065800 eigenvalues EBANDS = -2495.63022500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74709223 eV energy without entropy = -417.74775023 energy(sigma->0) = -417.74731156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6512 total energy-change (2. order) : 0.3128294E-04 (-0.7666828E-06) number of electron 674.0000014 magnetization -0.0245461 augmentation part 200.1884577 magnetization -0.0152068 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.199062 electrons x Angstroem Tr[quadrupol] -14402.192877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001159 eV added-field ion interaction -13.101290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99929E-02 rms(broyden)= 0.99929E-02 rms(prec ) = 0.12039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 21.9309 11.9690 4.3830 2.3162 1.9607 1.6847 1.6847 1.3587 1.3587 1.2680 1.2680 0.8884 0.8884 0.6597 0.6597 0.5233 0.5233 0.6462 0.6462 0.0473 0.4993 0.4993 0.1032 0.4475 0.3896 0.1752 0.1646 0.1692 0.1666 0.3411 0.2016 0.3238 0.3113 0.2934 0.2934 0.2343 0.2725 0.2587 0.2693 0.2422 0.2499 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.54973087 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398842.92000283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95563323 PAW double counting = 61574.80325387 -59953.36403958 entropy T*S EENTRO = 0.00067233 eigenvalues EBANDS = -2495.39520930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74706095 eV energy without entropy = -417.74773328 energy(sigma->0) = -417.74728506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6867 total energy-change (2. order) :-0.1352644E-03 (-0.1303155E-05) number of electron 674.0000014 magnetization -0.0181621 augmentation part 200.1880858 magnetization -0.0089572 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.203003 electrons x Angstroem Tr[quadrupol] -14402.229480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001206 eV added-field ion interaction -13.360674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96617E-02 rms(broyden)= 0.96617E-02 rms(prec ) = 0.11635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4955 21.9063 11.9761 4.5616 2.4555 2.1228 2.1228 1.4933 1.4933 1.2632 1.2632 1.3776 0.8675 0.8675 0.7868 0.6766 0.6766 0.5473 0.5473 0.6626 0.5650 0.0459 0.4614 0.4614 0.1031 0.4293 0.3899 0.1752 0.1646 0.1693 0.1665 0.3406 0.2017 0.3225 0.3016 0.3016 0.2251 0.2951 0.2680 0.2636 0.2533 0.2421 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.29029987 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398843.95810460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95476119 PAW double counting = 61574.47341462 -59953.03396864 entropy T*S EENTRO = 0.00066556 eigenvalues EBANDS = -2494.09716468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74719621 eV energy without entropy = -417.74786177 energy(sigma->0) = -417.74741806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6429 total energy-change (2. order) : 0.1960110E-04 (-0.9643696E-06) number of electron 674.0000014 magnetization -0.0156114 augmentation part 200.1876838 magnetization -0.0083888 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.206975 electrons x Angstroem Tr[quadrupol] -14402.106988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001253 eV added-field ion interaction -16.709745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93711E-02 rms(broyden)= 0.93711E-02 rms(prec ) = 0.11251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4925 21.9008 11.9859 4.7332 2.4475 2.3738 2.3738 1.3459 1.3459 1.4885 1.4885 1.2706 0.8997 0.8997 0.6966 0.6966 0.7676 0.6004 0.6004 0.6664 0.6176 0.4834 0.4834 0.0470 0.0948 0.4281 0.3907 0.3630 0.1751 0.1645 0.1686 0.1666 0.3406 0.2017 0.3210 0.3064 0.2998 0.2934 0.2261 0.2687 0.2612 0.2528 0.2421 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.94118177 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398844.84015545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95435999 PAW double counting = 61574.31635756 -59952.87683753 entropy T*S EENTRO = 0.00066711 eigenvalues EBANDS = -2489.86565051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74717661 eV energy without entropy = -417.74784372 energy(sigma->0) = -417.74739898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6200 total energy-change (2. order) : 0.5438293E-04 (-0.8260872E-06) number of electron 674.0000014 magnetization -0.0088481 augmentation part 200.1873932 magnetization -0.0026816 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.209556 electrons x Angstroem Tr[quadrupol] -14402.134364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001285 eV added-field ion interaction -16.918098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89187E-02 rms(broyden)= 0.89186E-02 rms(prec ) = 0.10794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2619 12.5112 10.0022 3.5215 3.0377 2.1818 2.1818 1.3464 1.3464 1.3980 1.1442 1.1442 0.8320 0.7491 0.6860 0.6860 0.5765 0.5765 0.0319 0.6018 0.5041 0.0975 0.4160 0.4160 0.3886 0.3886 0.1721 0.1721 0.1645 0.1661 0.3250 0.3250 0.3055 0.3055 0.2923 0.2690 0.2320 0.2367 0.2516 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.73279702 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398845.65918476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95391202 PAW double counting = 61574.20270626 -59952.76396033 entropy T*S EENTRO = 0.00067141 eigenvalues EBANDS = -2488.83696430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74712223 eV energy without entropy = -417.74779363 energy(sigma->0) = -417.74734603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6367 total energy-change (2. order) : 0.4660178E-06 (-0.8500426E-06) number of electron 674.0000014 magnetization -0.0088481 augmentation part 200.1873932 magnetization -0.0026816 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.212314 electrons x Angstroem Tr[quadrupol] -14402.160582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001319 eV added-field ion interaction -17.140802 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.51005857 Ewald energy TEWEN = 348902.67226716 -Hartree energ DENC = -398846.48656928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.95358950 PAW double counting = 61574.14538853 -59952.70670600 entropy T*S EENTRO = 0.00066817 eigenvalues EBANDS = -2487.78645172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74712176 eV energy without entropy = -417.74778993 energy(sigma->0) = -417.74734448 -------------------------------------------------------------------------------------------------------- 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 -73.7540 2 -73.7537 3 -73.7573 4 -73.7434 5 -73.7456 6 -73.7276 7 -73.7449 8 -73.7437 9 -73.7304 10 -73.7442 11 -73.7440 12 -73.7469 13 -73.7292 14 -73.7430 15 -73.7444 16 -73.7198 17 -74.2884 18 -74.2821 19 -74.2997 20 -74.2938 21 -74.2867 22 -74.2942 23 -74.2838 24 -74.2615 25 -74.2849 26 -74.2916 27 -74.2872 28 -74.2624 29 -74.2985 30 -74.2901 31 -74.2567 32 -74.2918 33 -74.3144 34 -74.3020 35 -74.3218 36 -74.3038 37 -74.2963 38 -74.3054 39 -74.3033 40 -74.2966 41 -74.2980 42 -74.3125 43 -74.3051 44 -74.3017 45 -74.2978 46 -74.3059 47 -74.2993 48 -74.2908 49 -73.8730 50 -73.7687 51 -74.1175 52 -73.7773 53 -73.7701 54 -73.7991 55 -73.7705 56 -73.8127 57 -73.7747 58 -73.7787 59 -73.7931 60 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0.00000 390 2.9490 0.00000 391 2.9579 0.00000 392 3.5504 0.00000 393 3.5741 0.00000 394 3.5803 0.00000 395 3.5881 0.00000 396 3.6104 0.00000 397 3.6827 0.00000 398 4.1343 0.00000 399 4.3534 0.00000 400 4.4183 0.00000 401 4.5358 0.00000 402 4.5591 0.00000 403 4.6145 0.00000 404 4.7366 0.00000 405 4.9101 0.00000 406 5.1471 0.00000 407 5.1985 0.00000 408 5.3686 0.00000 409 5.4057 0.00000 410 5.4236 0.00000 411 5.4530 0.00000 412 5.4698 0.00000 413 5.4929 0.00000 414 5.5644 0.00000 415 5.6768 0.00000 416 5.7500 0.00000 417 5.8444 0.00000 418 5.9037 0.00000 419 5.9493 0.00000 420 5.9776 0.00000 421 6.0139 0.00000 422 6.0770 0.00000 423 6.1400 0.00000 424 6.2395 0.00000 425 6.3053 0.00000 426 6.3882 0.00000 427 6.4494 0.00000 428 6.4760 0.00000 429 6.4943 0.00000 430 6.5381 0.00000 431 6.5710 0.00000 432 6.7265 0.00000 433 6.7467 0.00000 434 6.7625 0.00000 435 6.7940 0.00000 436 6.8619 0.00000 437 6.9075 0.00000 438 7.0554 0.00000 439 7.1067 0.00000 440 7.1760 0.00000 441 7.1991 0.00000 442 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.59672 E6 (eV) : -19.8649 E8 (eV) : -17.7318 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 384549.16190383840.97650************ -180.21046 211.07004 119.49158 Hartree394833.79492394268.42836************ -72.60096 170.58928 164.80034 E(xc) -2989.83401 -2990.51974 -3009.77386 -0.45336 0.10837 -0.29616 Local ************************797519.84090 231.08829 -375.75709 -289.74598 n-local 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-.184E+01 0.223E-01 0.476E-01 0.416E-01 ----------------------------------------------------------------------------------------------- -.154E+02 0.177E+02 -.383E+01 -.142E-13 0.654E-12 0.202E-10 0.154E+02 -.175E+02 -.216E+01 -.217E-02 -.166E+00 0.597E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08448 6.40195 29.02208 0.000721 0.001055 0.136259 9.69979 8.80017 29.02157 -0.000401 0.001053 0.130700 8.31516 6.40204 29.02220 0.000597 0.003794 0.134472 6.92781 8.80185 29.01618 -0.002705 0.003304 0.126847 12.47046 3.99975 29.02468 0.013814 0.006181 0.159768 11.08286 1.59937 29.01684 0.024333 0.017121 0.143641 9.69973 3.99968 29.01681 0.003528 -0.002836 0.133424 2.76926 1.60026 29.02387 0.008791 0.011635 0.151132 15.24290 8.80438 29.01779 0.000019 -0.020244 0.139112 13.85668 6.40269 29.02424 0.000324 -0.017434 0.162667 12.47186 8.80189 29.01748 0.002629 0.001215 0.139021 5.54252 6.40262 29.02391 -0.003238 -0.010152 0.152810 8.31664 1.59899 29.01682 -0.017904 0.012326 0.140765 6.92959 4.00022 29.02374 -0.014273 0.005337 0.146291 5.54334 1.59909 29.02415 -0.015924 0.010116 0.156721 4.15579 4.00058 29.02111 -0.005276 0.000303 0.173458 12.47129 7.19650 2.28480 0.016329 0.017520 -0.236132 11.08855 4.80085 2.28359 -0.004908 -0.021759 -0.236504 9.70061 7.19916 2.29256 0.004302 0.002989 -0.262753 2.77760 4.79375 2.30399 -0.053910 0.049822 -0.315293 11.08321 9.59993 2.28404 0.021417 0.002335 -0.236056 4.15350 2.40617 2.30097 0.029476 -0.068958 -0.301603 8.31726 9.60128 2.28189 -0.014589 -0.000033 -0.234102 1.39869 2.40633 2.29417 -0.071182 -0.039509 -0.281066 8.31525 4.80173 2.28170 -0.009810 -0.031470 -0.231067 6.93028 7.20018 2.28306 -0.019102 -0.003262 -0.221111 5.53494 4.79531 2.29641 0.073939 0.033599 -0.298497 4.15632 7.18868 2.28799 0.004155 0.061554 -0.254279 9.70379 2.39614 2.28323 -0.012193 0.041785 -0.227197 8.31626 0.00082 2.28309 -0.024041 -0.021292 -0.240272 6.91836 2.40332 2.28696 0.052106 -0.017527 -0.256434 11.08672 0.00163 2.28068 0.024830 -0.020556 -0.237806 5.53354 3.19798 4.54441 0.015845 -0.010324 0.106696 4.15932 5.58914 4.55136 0.007529 0.025754 0.114054 2.78337 3.20127 4.56050 -0.021125 -0.020344 0.115406 12.47220 5.59599 4.53468 -0.017478 0.009313 0.075797 6.93431 0.79693 4.52684 0.007814 -0.007045 0.037466 11.09133 7.99684 4.52994 0.000022 0.000035 0.049582 4.15792 0.79144 4.53235 -0.003555 -0.023223 0.066283 13.86312 7.99711 4.52555 0.001931 0.007790 0.031631 9.70159 5.59116 4.53314 -0.006340 -0.001045 0.058751 8.31982 3.18874 4.52022 -0.002276 0.002081 0.021857 6.93269 5.59899 4.52727 0.022284 0.016694 0.045551 11.09048 3.19239 4.52738 -0.008374 -0.002139 0.043358 8.31327 7.99649 4.53124 -0.003330 -0.005595 0.049481 1.38465 0.79738 4.52590 -0.002492 -0.012827 0.041974 5.54050 7.99975 4.52305 0.004369 0.005372 0.022741 9.70293 0.79488 4.53550 0.002243 -0.005967 0.032084 6.95432 3.98666 6.77904 0.001894 -0.026850 -0.013050 5.55409 1.56764 6.81481 0.003807 -0.028197 0.036278 4.15841 3.98117 6.86879 -0.062739 0.019254 0.174475 8.32158 1.58531 6.83317 -0.002370 -0.018418 0.045554 5.55663 6.40537 6.81294 -0.018311 0.037202 0.029056 15.24767 8.79209 6.82456 -0.003520 -0.006343 0.045778 13.85113 6.40301 6.81935 -0.004842 0.016743 0.043911 12.47693 8.78771 6.82178 0.001160 0.003564 0.047086 2.76635 1.56875 6.81783 -0.010011 -0.012025 0.046462 12.45573 3.99022 6.82017 -0.021133 -0.000443 0.044421 11.08688 1.58662 6.82555 0.004471 0.003388 0.049461 9.70621 3.98833 6.82732 0.026167 0.001821 0.050611 9.70317 8.78238 6.82310 -0.001950 -0.000762 0.043147 8.32115 6.38965 6.83874 0.010957 0.016381 0.054169 6.93202 8.78761 6.82064 -0.003122 0.000652 0.044371 11.08538 6.39035 6.82549 -0.001558 0.000442 0.042365 7.25731 3.38233 9.57957 -0.535707 0.819490 -0.166822 7.26995 4.93948 9.17622 -0.902919 -1.119036 0.576175 5.16869 4.14843 9.36856 -0.371681 -0.133311 -0.285397 3.78849 4.92486 9.32630 -0.220984 0.174464 0.006208 6.68997 4.20766 9.61138 1.707071 0.223199 -0.359494 4.17991 4.05629 9.12518 0.224816 -0.075695 0.036429 8.47731 4.53131 11.78353 0.309607 -0.878811 0.219170 6.48611 5.74285 12.39888 -0.477883 -0.931847 0.280910 7.11351 4.42539 12.27149 0.339864 1.928596 -0.260901 ----------------------------------------------------------------------------------- total drift: 0.001815 0.009613 -0.010763 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3438429484 eV energy without entropy= -455.3445111143 energy(sigma->0) = -455.34406567 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.787 2 0.374 0.212 7.201 7.787 3 0.374 0.212 7.201 7.787 4 0.374 0.211 7.203 7.788 5 0.374 0.211 7.202 7.786 6 0.374 0.211 7.204 7.789 7 0.374 0.211 7.202 7.787 8 0.374 0.211 7.202 7.787 9 0.374 0.211 7.204 7.789 10 0.374 0.211 7.202 7.787 11 0.374 0.211 7.202 7.787 12 0.374 0.211 7.202 7.787 13 0.374 0.211 7.204 7.788 14 0.374 0.211 7.202 7.787 15 0.374 0.211 7.202 7.787 16 0.374 0.210 7.203 7.787 17 0.365 0.272 7.197 7.834 18 0.365 0.272 7.198 7.835 19 0.366 0.273 7.196 7.835 20 0.366 0.273 7.197 7.836 21 0.365 0.272 7.197 7.834 22 0.366 0.273 7.197 7.836 23 0.365 0.272 7.198 7.835 24 0.365 0.271 7.201 7.837 25 0.365 0.272 7.197 7.834 26 0.365 0.272 7.197 7.834 27 0.365 0.273 7.198 7.836 28 0.364 0.271 7.200 7.836 29 0.365 0.272 7.195 7.832 30 0.365 0.271 7.196 7.832 31 0.364 0.271 7.201 7.836 32 0.365 0.272 7.196 7.832 33 0.368 0.278 7.198 7.843 34 0.367 0.276 7.198 7.841 35 0.367 0.278 7.196 7.841 36 0.366 0.275 7.199 7.841 37 0.366 0.275 7.200 7.841 38 0.366 0.275 7.199 7.840 39 0.366 0.275 7.200 7.841 40 0.367 0.275 7.200 7.841 41 0.366 0.274 7.200 7.839 42 0.367 0.276 7.198 7.842 43 0.367 0.276 7.200 7.842 44 0.367 0.275 7.199 7.841 45 0.366 0.274 7.200 7.840 46 0.366 0.275 7.199 7.840 47 0.367 0.275 7.200 7.842 48 0.366 0.275 7.200 7.842 49 0.375 0.225 7.214 7.815 50 0.375 0.214 7.212 7.802 51 0.356 0.240 7.167 7.764 52 0.376 0.216 7.205 7.798 53 0.376 0.216 7.214 7.805 54 0.376 0.216 7.202 7.794 55 0.376 0.216 7.211 7.803 56 0.377 0.217 7.201 7.794 57 0.375 0.213 7.209 7.797 58 0.375 0.214 7.209 7.799 59 0.376 0.216 7.202 7.794 60 0.376 0.218 7.203 7.797 61 0.377 0.217 7.201 7.794 62 0.377 0.218 7.204 7.800 63 0.377 0.217 7.200 7.794 64 0.377 0.217 7.201 7.794 65 1.130 0.583 0.328 2.042 66 1.086 0.560 0.305 1.951 67 1.124 0.749 0.332 2.205 68 1.177 0.632 0.354 2.163 69 0.147 0.639 0.000 0.786 70 0.147 0.638 0.000 0.786 71 0.155 0.623 0.000 0.778 72 0.155 0.620 0.000 0.776 73 0.521 0.697 0.104 1.321 -------------------------------------------------- tot 29.33 21.37 462.26 512.96 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 -0.01 -0.01 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): 5428.283 User time (sec): 4547.624 System time (sec): 880.659 Elapsed time (sec): 5433.498 Maximum memory used (kb): 216040. Average memory used (kb): N/A Minor page faults: 232756 Major page faults: 0 Voluntary context switches: 3149