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 2024.10.01 06:02:05 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.417 0.916 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.416 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80 19 2.80 4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.80 26 2.80 23 2.80 5 0.916 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.80 20 2.81 6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.80 24 2.81 7 0.666 0.417 0.999- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.80 29 2.80 18 2.80 8 0.166 0.167 0.999- 5 2.77 4 2.77 16 2.77 6 2.77 2 2.77 15 2.77 23 2.79 24 2.80 22 2.80 9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80 28 2.81 10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.80 20 2.81 11 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.80 21 2.80 17 2.80 12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80 27 2.80 13 0.667 0.166 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.80 27 2.80 15 0.417 0.166 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.80 22 2.81 16 0.166 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.80 20 2.80 22 2.80 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.79 1 2.80 11 2.80 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.500 0.750 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 21 2.77 26 2.77 17 2.77 18 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.000 0.499 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 34 2.76 28 2.77 35 2.77 18 2.77 17 2.78 16 2.80 5 2.81 10 2.81 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77 21 2.78 16 2.80 8 2.80 15 2.81 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.79 2 2.80 4 2.80 24 0.000 0.250 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.78 8 2.80 5 2.80 6 2.81 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78 27 2.78 14 2.79 3 2.80 7 2.80 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.80 27 0.250 0.500 0.079- 43 2.76 20 2.76 22 2.76 28 2.77 34 2.77 31 2.77 33 2.77 25 2.78 26 2.78 16 2.80 14 2.80 12 2.80 28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 34 2.78 32 2.78 10 2.80 12 2.80 9 2.81 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.78 24 2.78 31 2.78 6 2.80 13 2.80 7 2.80 30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 33 2.77 25 2.77 30 2.78 29 2.78 15 2.79 14 2.80 13 2.80 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.80 9 2.80 4 2.80 33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.77 37 2.78 43 2.78 42 2.79 50 2.80 51 2.82 34 0.084 0.582 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 36 2.77 43 2.77 40 2.78 28 2.78 47 2.78 53 2.78 55 2.79 51 2.83 35 0.084 0.333 0.157- 33 2.75 34 2.76 22 2.77 36 2.77 20 2.77 39 2.77 44 2.78 46 2.78 24 2.78 58 2.78 57 2.79 51 2.81 36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.78 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.80 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.75 49 2.76 25 2.76 48 2.76 37 2.76 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.77 33 2.78 42 2.78 53 2.79 62 2.81 44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.80 59 2.81 45 0.333 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.79 61 2.80 62 2.81 46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.156- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.80 63 2.80 48 0.834 0.083 0.156- 42 2.76 32 2.76 30 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77 44 2.77 59 2.79 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 39 2.79 51 2.79 49 2.80 33 2.80 51 0.167 0.415 0.237- 68 2.65 67 2.70 57 2.79 58 2.79 50 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.78 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.80 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 2.81 43 2.81 45 2.81 63 0.167 0.915 0.235- 53 2.75 57 2.75 54 2.77 61 2.77 62 2.77 59 2.77 45 2.79 47 2.80 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.479 0.353 0.329- 69 0.98 66 1.57 67 2.23 66 0.399 0.513 0.317- 69 0.99 65 1.57 67 2.23 49 2.62 67 0.251 0.433 0.323- 70 1.01 68 1.59 66 2.23 65 2.23 51 2.70 68 0.086 0.515 0.321- 70 0.98 67 1.59 51 2.65 69 0.390 0.440 0.334- 65 0.98 66 0.99 70 0.167 0.424 0.314- 68 0.98 67 1.01 71 0.533 0.467 0.405- 72 0.285 0.596 0.428- 73 0.407 0.465 0.416- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552 length of vectors 11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666369390 0.666624780 0.999411750 0.416500390 0.916490920 0.999401120 0.416492010 0.666631400 0.999405720 0.166428120 0.916604550 0.999281770 0.916432910 0.416515400 0.999482400 0.916335900 0.166524580 0.999308030 0.666492040 0.416504640 0.999300080 0.166398680 0.166575490 0.999470620 0.916338430 0.916758510 0.999315350 0.916362390 0.666670740 0.999456120 0.666459240 0.916593090 0.999315110 0.166422970 0.666666220 0.999435930 0.666645460 0.166486240 0.999304880 0.416552820 0.416534900 0.999438480 0.416552920 0.166489100 0.999464230 0.166430580 0.416556780 0.999408150 0.749918850 0.749618240 0.078382150 0.749945630 0.499911950 0.078356990 0.499900590 0.749780630 0.078528890 0.000388880 0.499477500 0.078786180 0.499713080 0.999796430 0.078370990 0.249466820 0.250266830 0.078734060 0.249987760 0.999892820 0.078323650 0.000370400 0.250279350 0.078596710 0.499843580 0.499963280 0.078299170 0.249935990 0.749864800 0.078325290 0.249578540 0.499581930 0.078603670 0.000154170 0.749177750 0.078425390 0.750142330 0.249651580 0.078348930 0.749882230 0.999969980 0.078339670 0.499200330 0.250070680 0.078419960 0.999793720 0.000035380 0.078284200 0.332372130 0.332980450 0.156316040 0.083945460 0.582062660 0.156521850 0.084262450 0.333406110 0.156923660 0.833402530 0.582770940 0.155961060 0.583835710 0.082903630 0.155703820 0.583825400 0.832753420 0.155824390 0.333702320 0.082321970 0.155888590 0.833809210 0.832853500 0.155648490 0.583744920 0.582327600 0.155924100 0.584296350 0.332041530 0.155454990 0.333593720 0.583155910 0.155674380 0.833980510 0.332441740 0.155717740 0.333369210 0.832746850 0.155857620 0.083266820 0.082990230 0.155680100 0.083017740 0.833163420 0.155546950 0.833654660 0.082711550 0.156018420 0.419594850 0.415119040 0.233310760 0.419229760 0.163154680 0.234624020 0.167473770 0.414668500 0.236803740 0.667864650 0.165066140 0.235269460 0.167429510 0.667292360 0.234484970 0.917280560 0.915637190 0.234983720 0.915599710 0.666977440 0.234781070 0.667619980 0.915216820 0.234904240 0.167669340 0.163244180 0.234756840 0.915393810 0.415561930 0.234846140 0.917250600 0.165241610 0.235018100 0.667637190 0.415331600 0.235083610 0.417734790 0.914654330 0.234949810 0.417664610 0.665465290 0.235421320 0.167461340 0.915229090 0.234858490 0.666935290 0.665538740 0.235031380 0.478744980 0.353214510 0.329377620 0.398599930 0.512908080 0.317002960 0.250914890 0.432768570 0.322627170 0.085772570 0.515100030 0.320802080 0.389804760 0.439809000 0.333648680 0.167173250 0.424365580 0.314141650 0.533251400 0.467389240 0.405000480 0.285281670 0.596139340 0.427933040 0.407264660 0.465028180 0.416132190 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000 0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552 length of vectors 11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66636939 0.66662478 0.99941175 0.41650039 0.91649092 0.99940112 0.41649201 0.66663140 0.99940572 0.16642812 0.91660455 0.99928177 0.91643291 0.41651540 0.99948240 0.91633590 0.16652458 0.99930803 0.66649204 0.41650464 0.99930008 0.16639868 0.16657549 0.99947062 0.91633843 0.91675851 0.99931535 0.91636239 0.66667074 0.99945612 0.66645924 0.91659309 0.99931511 0.16642297 0.66666622 0.99943593 0.66664546 0.16648624 0.99930488 0.41655282 0.41653490 0.99943848 0.41655292 0.16648910 0.99946423 0.16643058 0.41655678 0.99940815 0.74991885 0.74961824 0.07838215 0.74994563 0.49991195 0.07835699 0.49990059 0.74978063 0.07852889 0.00038888 0.49947750 0.07878618 0.49971308 0.99979643 0.07837099 0.24946682 0.25026683 0.07873406 0.24998776 0.99989282 0.07832365 0.00037040 0.25027935 0.07859671 0.49984358 0.49996328 0.07829917 0.24993599 0.74986480 0.07832529 0.24957854 0.49958193 0.07860367 0.00015417 0.74917775 0.07842539 0.75014233 0.24965158 0.07834893 0.74988223 0.99996998 0.07833967 0.49920033 0.25007068 0.07841996 0.99979372 0.00003538 0.07828420 0.33237213 0.33298045 0.15631604 0.08394546 0.58206266 0.15652185 0.08426245 0.33340611 0.15692366 0.83340253 0.58277094 0.15596106 0.58383571 0.08290363 0.15570382 0.58382540 0.83275342 0.15582439 0.33370232 0.08232197 0.15588859 0.83380921 0.83285350 0.15564849 0.58374492 0.58232760 0.15592410 0.58429635 0.33204153 0.15545499 0.33359372 0.58315591 0.15567438 0.83398051 0.33244174 0.15571774 0.33336921 0.83274685 0.15585762 0.08326682 0.08299023 0.15568010 0.08301774 0.83316342 0.15554695 0.83365466 0.08271155 0.15601842 0.41959485 0.41511904 0.23331076 0.41922976 0.16315468 0.23462402 0.16747377 0.41466850 0.23680374 0.66786465 0.16506614 0.23526946 0.16742951 0.66729236 0.23448497 0.91728056 0.91563719 0.23498372 0.91559971 0.66697744 0.23478107 0.66761998 0.91521682 0.23490424 0.16766934 0.16324418 0.23475684 0.91539381 0.41556193 0.23484614 0.91725060 0.16524161 0.23501810 0.66763719 0.41533160 0.23508361 0.41773479 0.91465433 0.23494981 0.41766461 0.66546529 0.23542132 0.16746134 0.91522909 0.23485849 0.66693529 0.66553874 0.23503138 0.47874498 0.35321451 0.32937762 0.39859993 0.51290808 0.31700296 0.25091489 0.43276857 0.32262717 0.08577257 0.51510003 0.32080208 0.38980476 0.43980900 0.33364868 0.16717325 0.42436558 0.31414165 0.53325140 0.46738924 0.40500048 0.28528167 0.59613934 0.42793304 0.40726466 0.46502818 0.41613219 position of ions in cartesian coordinates (Angst): 11.08337187 6.40062250 29.03532002 9.69821971 8.79972150 29.03501119 8.31304305 6.40068607 29.03514483 6.92632337 8.80081252 29.03154379 12.46933226 3.99918803 29.03737257 11.08244512 1.59889192 29.03230670 9.69820319 3.99908472 29.03207574 2.76824841 1.59938073 29.03703034 15.24135742 8.80229077 29.03251937 13.85527402 6.40106379 29.03660908 12.47005484 8.80070249 29.03251239 5.54074565 6.40102039 29.03602251 8.31393966 1.59852380 29.03221519 6.92731981 3.99937526 29.03609659 5.54120454 1.59855126 29.03684469 4.15436085 3.99958534 29.03521543 12.46974646 7.19748728 2.27719037 11.08580905 4.79992309 2.27645941 9.69871923 7.19904648 2.28145352 2.77314000 4.79575171 2.28892841 11.08259040 9.59958244 2.27686614 4.15315532 2.40294623 2.28741420 8.31444510 9.60050793 2.27549080 1.39151764 2.40306644 2.28342385 8.31323719 4.80041594 2.27477960 6.92785331 7.19985464 2.27553845 5.53645973 4.79675440 2.28362606 4.15473864 7.19325790 2.27844659 9.70068400 2.39703889 2.27622525 13.85715280 9.60124878 2.27595622 6.92083841 2.40106289 2.27828884 11.08480907 0.00033970 2.27434468 5.53083701 3.19712412 4.54135770 4.15733015 5.58869618 4.54733698 2.78242944 3.20121111 4.55901052 12.47041201 5.59549675 4.53104467 6.93250023 0.79600227 4.52357123 11.08914071 7.99571279 4.52707408 4.15607196 0.79041744 4.52893925 13.86124099 7.99667371 4.52196376 9.70002544 5.59124001 4.52997090 8.31869078 3.18810904 4.51634212 6.93121580 5.59919306 4.52271593 11.08913262 3.19195167 4.52397564 8.31232157 7.99564971 4.52803949 1.38322309 0.79683377 4.52288211 5.53900910 7.99964942 4.51901378 9.70115315 0.79415801 4.53271112 6.95319775 3.98578083 6.77823988 5.55239821 1.56653570 6.81639325 4.15545901 3.98145495 6.87971937 8.31958444 1.58488865 6.83514484 5.55537603 6.40703230 6.81235351 15.24558674 8.79152438 6.82684340 13.84851844 6.40400858 6.82095593 12.47529457 8.78748818 6.82453431 2.76386914 1.56739504 6.82025199 12.45252635 3.99003325 6.82284637 11.08547423 1.58657344 6.82784222 9.70439667 3.98782173 6.82974545 9.70172433 8.78208741 6.82585823 8.31957928 6.38948962 6.83955673 6.93015378 8.78760599 6.82320517 11.08362553 6.39019485 6.82822804 7.26582466 3.39140219 9.56921369 7.26251782 4.92470592 9.20970000 5.18089919 4.15524345 9.37309685 3.80638314 4.94575201 9.32007359 6.75978556 4.22284240 9.69329828 4.20588245 4.07456183 9.12657205 8.50305378 4.48765509 11.76624004 6.46755793 5.72385394 12.43248617 7.09316298 4.46498529 12.08964304 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4759 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4216340E+04 (-0.2538191E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14401.926160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004223 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64796302 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399905.13305061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.69731608 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00030169 eigenvalues EBANDS = 2458.31599369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.33986457 eV energy without entropy = 4216.33956288 energy(sigma->0) = 4216.33976400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4322120E+04 (-0.3924013E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14401.926160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004223 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64796302 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399905.13305061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.69731608 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00423365 eigenvalues EBANDS = -1863.79987936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.78054381 eV energy without entropy = -105.77631017 energy(sigma->0) = -105.77913260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3214440E+03 (-0.3005651E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14401.926160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004223 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64796302 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399905.13305061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.69731608 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01426132 eigenvalues EBANDS = -2185.26242336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.22459285 eV energy without entropy = -427.23885417 energy(sigma->0) = -427.22934662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8455348E+01 (-0.8357928E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14401.926160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004223 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64796302 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399905.13305061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.69731608 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01484721 eigenvalues EBANDS = -2193.71835731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.67994091 eV energy without entropy = -435.69478812 energy(sigma->0) = -435.68488998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2866897E+00 (-0.2860022E+00) number of electron 674.0000013 magnetization 69.8797411 augmentation part 188.3685901 magnetization 53.6135170 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14401.926160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10010E+02 rms(broyden)= 0.10009E+02 rms(prec ) = 0.10084E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64796302 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399905.13305061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.69731608 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01487773 eigenvalues EBANDS = -2194.00507758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.96663066 eV energy without entropy = -435.98150839 energy(sigma->0) = -435.97158990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4869837E+02 (-0.1093004E+02) number of electron 674.0000014 magnetization 66.9592291 augmentation part 199.4636427 magnetization 50.7430175 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.760641 electrons x Angstroem Tr[quadrupol] -14387.541491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016927 eV added-field ion interaction 16.013460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71615E+01 rms(broyden)= 0.71608E+01 rms(prec ) = 0.76029E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9309 0.9309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.64871903 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399047.21486676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.77640060 PAW double counting = 52118.53428475 -50410.56583252 entropy T*S EENTRO = 0.02870562 eigenvalues EBANDS = -2934.43508733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.26825960 eV energy without entropy = -387.29696522 energy(sigma->0) = -387.27782814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11126 total energy-change (2. order) :-0.3532768E+03 (-0.3790409E+02) number of electron 674.0000013 magnetization 65.3204486 augmentation part 182.9748940 magnetization 46.3196243 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.038874 electrons x Angstroem Tr[quadrupol] -14408.482070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.066892 eV added-field ion interaction -145.151637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13969E+02 rms(broyden)= 0.13969E+02 rms(prec ) = 0.18572E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6422 1.1110 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1207.43365684 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399968.56458339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.31863833 PAW double counting = 56266.98649735 -54593.82624074 entropy T*S EENTRO = -0.00630844 eigenvalues EBANDS = -2161.84618306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -740.54510611 eV energy without entropy = -740.53879767 energy(sigma->0) = -740.54300329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10138 total energy-change (2. order) : 0.2386168E+03 (-0.1163502E+02) number of electron 674.0000014 magnetization 62.5677457 augmentation part 196.4649669 magnetization 50.2102628 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.782646 electrons x Angstroem Tr[quadrupol] -14406.734865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.226529 eV added-field ion interaction 83.489057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91171E+01 rms(broyden)= 0.91168E+01 rms(prec ) = 0.10523E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6517 1.4450 0.3534 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.91471335 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399645.32780755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.74795593 PAW double counting = 58300.74417054 -56652.72409218 entropy T*S EENTRO = -0.01388089 eigenvalues EBANDS = -2451.22878048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.92830429 eV energy without entropy = -501.91442340 energy(sigma->0) = -501.92367733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) : 0.1042705E+03 (-0.6917144E+01) number of electron 674.0000014 magnetization 60.3721601 augmentation part 201.6399170 magnetization 47.5222550 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.329729 electrons x Angstroem Tr[quadrupol] -14384.307285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003181 eV added-field ion interaction 6.941652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50045E+01 rms(broyden)= 0.50043E+01 rms(prec ) = 0.62526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7123 1.7459 0.5668 0.4110 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.59065693 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399008.31035643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.02115835 PAW double counting = 60986.22871957 -59367.20032577 entropy T*S EENTRO = 0.01613922 eigenvalues EBANDS = -2882.96321551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.65780664 eV energy without entropy = -397.67394586 energy(sigma->0) = -397.66318638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) :-0.2540612E+01 (-0.4449669E+01) number of electron 674.0000014 magnetization 58.7523399 augmentation part 200.3286937 magnetization 44.1827603 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.851866 electrons x Angstroem Tr[quadrupol] -14401.394797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.100329 eV added-field ion interaction -44.511835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49651E+01 rms(broyden)= 0.49645E+01 rms(prec ) = 0.69365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6852 1.9096 0.6891 0.1300 0.3487 0.3487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.04002170 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399448.10105192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.86345366 PAW double counting = 61453.54681573 -59827.82926107 entropy T*S EENTRO = -0.01958387 eigenvalues EBANDS = -2400.65822990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.19841867 eV energy without entropy = -400.17883481 energy(sigma->0) = -400.19189072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) : 0.1081630E+02 (-0.2422552E+01) number of electron 674.0000015 magnetization 56.9107878 augmentation part 199.6474423 magnetization 41.4147146 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.165087 electrons x Angstroem Tr[quadrupol] -14413.375055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000797 eV added-field ion interaction -5.445735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46735E+01 rms(broyden)= 0.46733E+01 rms(prec ) = 0.60951E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6806 2.2126 0.7601 0.3938 0.3938 0.1344 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.20565365 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399714.67860485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.49200923 PAW double counting = 61921.14470460 -60296.37039435 entropy T*S EENTRO = 0.00606260 eigenvalues EBANDS = -2164.14096265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.38211476 eV energy without entropy = -389.38817737 energy(sigma->0) = -389.38413563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9959 total energy-change (2. order) : 0.1405348E+02 (-0.8153162E+00) number of electron 674.0000014 magnetization 56.0101018 augmentation part 200.6048126 magnetization 40.6683776 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.575167 electrons x Angstroem Tr[quadrupol] -14404.149514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009678 eV added-field ion interaction 22.405272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27581E+01 rms(broyden)= 0.27572E+01 rms(prec ) = 0.34213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6364 2.0560 0.6801 0.6801 0.3415 0.3415 0.1325 0.2232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.04777972 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399510.99961891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39048423 PAW double counting = 62722.41602061 -61107.31570520 entropy T*S EENTRO = -0.00668149 eigenvalues EBANDS = -2369.82032634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.32863038 eV energy without entropy = -375.32194889 energy(sigma->0) = -375.32640321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10101 total energy-change (2. order) : 0.1299968E+00 (-0.2727811E+00) number of electron 674.0000014 magnetization 55.3948709 augmentation part 200.8978349 magnetization 39.4532908 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.668756 electrons x Angstroem Tr[quadrupol] -14400.738835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013084 eV added-field ion interaction 18.069684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23231E+01 rms(broyden)= 0.23231E+01 rms(prec ) = 0.29757E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5876 2.0573 0.6005 0.6005 0.3771 0.3771 0.3599 0.1332 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.70878561 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399437.70269361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.84221044 PAW double counting = 62348.19290354 -60729.72391577 entropy T*S EENTRO = -0.00634886 eigenvalues EBANDS = -2441.46899195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.19863360 eV energy without entropy = -375.19228474 energy(sigma->0) = -375.19651731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10107 total energy-change (2. order) : 0.6651793E+00 (-0.1156059E+00) number of electron 674.0000014 magnetization 54.1363282 augmentation part 200.9224622 magnetization 38.2153734 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.634187 electrons x Angstroem Tr[quadrupol] -14398.873920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011766 eV added-field ion interaction 22.812174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15324E+01 rms(broyden)= 0.15323E+01 rms(prec ) = 0.18261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5989 2.1025 0.7099 0.7099 0.5924 0.3615 0.3615 0.1329 0.2097 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.45259388 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399393.31682230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.06661172 PAW double counting = 62316.85313819 -60698.00157683 entropy T*S EENTRO = -0.01275337 eigenvalues EBANDS = -2488.53406257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.53345428 eV energy without entropy = -374.52070091 energy(sigma->0) = -374.52920316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.3148382E+01 (-0.1153671E+00) number of electron 674.0000014 magnetization 52.1052016 augmentation part 201.0151460 magnetization 36.0836724 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.621244 electrons x Angstroem Tr[quadrupol] -14394.674979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011291 eV added-field ion interaction 16.785929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11871E+01 rms(broyden)= 0.11870E+01 rms(prec ) = 0.12971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6196 2.0702 0.8783 0.8783 0.5602 0.5602 0.3502 0.3502 0.1330 0.1999 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.42682410 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399320.54025123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.93299894 PAW double counting = 62407.60414979 -60789.82298550 entropy T*S EENTRO = -0.00445818 eigenvalues EBANDS = -2554.23753088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.68183595 eV energy without entropy = -377.67737777 energy(sigma->0) = -377.68034989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10812 total energy-change (2. order) :-0.6217007E+01 (-0.1375666E+00) number of electron 674.0000014 magnetization 49.9434162 augmentation part 200.9152082 magnetization 34.9321781 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.667773 electrons x Angstroem Tr[quadrupol] -14394.023144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013046 eV added-field ion interaction 37.967033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15834E+01 rms(broyden)= 0.15833E+01 rms(prec ) = 0.19572E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6254 1.7723 1.0581 1.0581 0.7166 0.7166 0.3425 0.3425 0.3285 0.1330 0.2207 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.60617293 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399305.64477788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.79505020 PAW double counting = 62368.30279333 -60749.59338147 entropy T*S EENTRO = -0.02331549 eigenvalues EBANDS = -2594.30080201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89884340 eV energy without entropy = -383.87552791 energy(sigma->0) = -383.89107157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10801 total energy-change (2. order) :-0.2836737E+01 (-0.1260319E+00) number of electron 674.0000014 magnetization 47.8510369 augmentation part 200.5830983 magnetization 32.2689902 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.624142 electrons x Angstroem Tr[quadrupol] -14394.769409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011397 eV added-field ion interaction 26.175298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11838E+01 rms(broyden)= 0.11838E+01 rms(prec ) = 0.14909E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6530 1.7251 1.7251 0.9276 0.7027 0.7027 0.5926 0.3434 0.3434 0.1330 0.2426 0.2083 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.81608734 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399353.07316945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16775931 PAW double counting = 62209.04486448 -60587.50139857 entropy T*S EENTRO = -0.00736797 eigenvalues EBANDS = -2539.14177273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.73558059 eV energy without entropy = -386.72821262 energy(sigma->0) = -386.73312460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10775 total energy-change (2. order) :-0.3534043E+01 (-0.9532637E-01) number of electron 674.0000014 magnetization 44.7018251 augmentation part 200.3646487 magnetization 29.8987783 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.625710 electrons x Angstroem Tr[quadrupol] -14395.717388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011454 eV added-field ion interaction 20.640380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87493E+00 rms(broyden)= 0.87491E+00 rms(prec ) = 0.10529E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6758 1.9630 1.9630 1.0054 0.6877 0.6877 0.6917 0.3499 0.3499 0.3273 0.1330 0.2326 0.2096 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.28111149 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399385.79790929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.48185686 PAW double counting = 62199.76813345 -60577.48585433 entropy T*S EENTRO = -0.01113479 eigenvalues EBANDS = -2502.46524383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.26962344 eV energy without entropy = -390.25848865 energy(sigma->0) = -390.26591184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11119 total energy-change (2. order) :-0.4407284E+01 (-0.1044872E+00) number of electron 674.0000014 magnetization 41.9287978 augmentation part 200.3596062 magnetization 28.0240556 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.679015 electrons x Angstroem Tr[quadrupol] -14395.844666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013489 eV added-field ion interaction 20.372808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68786E+00 rms(broyden)= 0.68784E+00 rms(prec ) = 0.79320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6942 2.0899 2.0899 0.7246 0.7246 0.8856 0.8856 0.5245 0.3497 0.3497 0.3303 0.1330 0.2342 0.2102 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.01150578 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399387.37395270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.28148303 PAW double counting = 62250.23738192 -60628.60589332 entropy T*S EENTRO = -0.01223413 eigenvalues EBANDS = -2501.17461503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.67690744 eV energy without entropy = -394.66467332 energy(sigma->0) = -394.67282940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2886842E+01 (-0.7603043E-01) number of electron 674.0000014 magnetization 38.1542893 augmentation part 200.4282626 magnetization 25.2670836 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.717467 electrons x Angstroem Tr[quadrupol] -14396.236522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015060 eV added-field ion interaction 34.370470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66677E+00 rms(broyden)= 0.66676E+00 rms(prec ) = 0.75540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7148 2.2123 2.2123 1.0433 1.0433 0.7517 0.7517 0.4777 0.4777 0.3469 0.3469 0.1330 0.2999 0.2289 0.2095 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.00759670 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399376.79525510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.28832398 PAW double counting = 62250.97721842 -60629.81533442 entropy T*S EENTRO = -0.01707852 eigenvalues EBANDS = -2526.16863709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.56374903 eV energy without entropy = -397.54667051 energy(sigma->0) = -397.55805619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11870 total energy-change (2. order) :-0.3246329E+01 (-0.1271256E+00) number of electron 674.0000014 magnetization 35.3162428 augmentation part 200.4545755 magnetization 23.9058018 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.705455 electrons x Angstroem Tr[quadrupol] -14396.539762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014560 eV added-field ion interaction 35.899837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65788E+00 rms(broyden)= 0.65787E+00 rms(prec ) = 0.74060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7386 2.7267 2.0699 1.1885 1.1885 0.7297 0.7297 0.5756 0.5756 0.3472 0.3472 0.1330 0.3344 0.1864 0.2097 0.2381 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.53746313 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399373.42543909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.13621500 PAW double counting = 62211.17029404 -60590.11624206 entropy T*S EENTRO = -0.01635855 eigenvalues EBANDS = -2532.05542756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.81007808 eV energy without entropy = -400.79371953 energy(sigma->0) = -400.80462523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11461 total energy-change (2. order) :-0.2352857E+01 (-0.7212626E-01) number of electron 674.0000014 magnetization 30.1442744 augmentation part 200.3713251 magnetization 19.7486040 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.661289 electrons x Angstroem Tr[quadrupol] -14396.931209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012794 eV added-field ion interaction 31.679232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62158E+00 rms(broyden)= 0.62157E+00 rms(prec ) = 0.70963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8288 3.9878 2.1686 1.3913 1.3913 0.7121 0.7121 0.6913 0.6913 0.3481 0.3481 0.3932 0.1330 0.2928 0.2350 0.2090 0.1859 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.31862396 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399381.44232548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.48369036 PAW double counting = 62165.59714061 -60544.32162141 entropy T*S EENTRO = -0.01366941 eigenvalues EBANDS = -2520.74419103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.16293540 eV energy without entropy = -403.14926599 energy(sigma->0) = -403.15837893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12608 total energy-change (2. order) :-0.4128915E+01 (-0.1778122E+00) number of electron 674.0000014 magnetization 26.5220137 augmentation part 200.1610301 magnetization 18.1853979 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.490864 electrons x Angstroem Tr[quadrupol] -14398.187357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007049 eV added-field ion interaction 20.585884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72234E+00 rms(broyden)= 0.72233E+00 rms(prec ) = 0.88007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8739 4.9456 2.2899 1.4480 1.4480 0.7157 0.7157 0.7132 0.7132 0.4666 0.3479 0.3479 0.1330 0.3142 0.3142 0.2286 0.2100 0.1866 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.23102118 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399410.23224189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.50141219 PAW double counting = 62052.08733847 -60430.08610313 entropy T*S EENTRO = -0.02552648 eigenvalues EBANDS = -2482.72716757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.29185022 eV energy without entropy = -407.26632373 energy(sigma->0) = -407.28334139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11906 total energy-change (2. order) :-0.1905564E+01 (-0.7566637E-01) number of electron 674.0000014 magnetization 24.3909858 augmentation part 200.0409278 magnetization 17.8513830 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.325625 electrons x Angstroem Tr[quadrupol] -14399.740632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003102 eV added-field ion interaction 11.712977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76367E+00 rms(broyden)= 0.76366E+00 rms(prec ) = 0.93608E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8413 5.0581 2.3202 1.4591 1.4591 0.7168 0.7168 0.7165 0.7165 0.4663 0.3479 0.3479 0.3144 0.3144 0.1330 0.2273 0.2103 0.1869 0.1910 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.36206048 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399438.36940627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.09431301 PAW double counting = 61964.44366019 -60342.04293081 entropy T*S EENTRO = -0.02316400 eigenvalues EBANDS = -2446.62136373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.19741412 eV energy without entropy = -409.17425013 energy(sigma->0) = -409.18969279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11101 total energy-change (2. order) :-0.7152143E+00 (-0.2273024E-01) number of electron 674.0000014 magnetization 23.7016088 augmentation part 199.9946214 magnetization 18.1186594 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.246788 electrons x Angstroem Tr[quadrupol] -14401.514369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001782 eV added-field ion interaction 19.185745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70025E+00 rms(broyden)= 0.70025E+00 rms(prec ) = 0.84744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8068 5.0700 2.3224 1.4606 1.4606 0.7164 0.7164 0.7163 0.7163 0.4610 0.3479 0.3479 0.3122 0.3122 0.1330 0.2276 0.2102 0.1868 0.1904 0.1142 0.1142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.83614937 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399456.60641151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48761862 PAW double counting = 61910.41728661 -60287.80504710 entropy T*S EENTRO = -0.02014031 eigenvalues EBANDS = -2436.18150110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91262843 eV energy without entropy = -409.89248812 energy(sigma->0) = -409.90591499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.3341868E+00 (-0.3489626E-02) number of electron 674.0000014 magnetization 23.2521980 augmentation part 199.9838838 magnetization 17.9965875 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.240332 electrons x Angstroem Tr[quadrupol] -14402.134017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001690 eV added-field ion interaction 23.703285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67945E+00 rms(broyden)= 0.67945E+00 rms(prec ) = 0.81356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7948 5.0864 2.3247 1.4620 1.4620 0.7152 0.7152 0.7164 0.7164 0.4616 0.3479 0.3479 0.2949 0.2949 0.3143 0.3143 0.1330 0.2274 0.2104 0.1868 0.1937 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.35378153 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399462.27376529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.17158658 PAW double counting = 61897.53138887 -60274.88617300 entropy T*S EENTRO = -0.01941193 eigenvalues EBANDS = -2435.08363901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24681525 eV energy without entropy = -410.22740332 energy(sigma->0) = -410.24034460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10608 total energy-change (2. order) :-0.2246119E+00 (-0.1260891E-02) number of electron 674.0000014 magnetization 23.1067816 augmentation part 199.9763977 magnetization 18.0708877 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.236102 electrons x Angstroem Tr[quadrupol] -14402.339751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001631 eV added-field ion interaction 25.399377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67672E+00 rms(broyden)= 0.67672E+00 rms(prec ) = 0.80795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7593 5.0867 2.3247 1.4620 1.4620 0.7152 0.7152 0.7164 0.7164 0.4617 0.3479 0.3479 0.2980 0.2980 0.3144 0.3144 0.1330 0.2274 0.2104 0.1868 0.1937 0.1660 0.0063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.04993207 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399465.20759102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.95898989 PAW double counting = 61889.79182053 -60267.13615032 entropy T*S EENTRO = -0.01861496 eigenvalues EBANDS = -2433.86923032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47142713 eV energy without entropy = -410.45281217 energy(sigma->0) = -410.46522214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11036 total energy-change (2. order) :-0.3771789E-01 (-0.3227205E-03) number of electron 674.0000014 magnetization 25.0937197 augmentation part 199.9751486 magnetization 20.1298975 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.240673 electrons x Angstroem Tr[quadrupol] -14402.454598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001695 eV added-field ion interaction 27.327303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67531E+00 rms(broyden)= 0.67531E+00 rms(prec ) = 0.80533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8632 5.0151 2.2236 2.2807 1.4622 1.4622 0.7465 0.7465 0.7151 0.7151 0.6717 0.6717 0.4485 0.3479 0.3479 0.3455 0.3048 0.1330 0.2337 0.2337 0.2094 0.1858 0.1877 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.97779452 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399465.74581486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.91916263 PAW double counting = 61887.55239148 -60264.89822976 entropy T*S EENTRO = -0.01839052 eigenvalues EBANDS = -2435.25547551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50914502 eV energy without entropy = -410.49075450 energy(sigma->0) = -410.50301485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14431 total energy-change (2. order) : 0.4487296E+00 (-0.5187361E-02) number of electron 674.0000014 magnetization 28.1552905 augmentation part 199.9664821 magnetization 22.0947103 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.349121 electrons x Angstroem Tr[quadrupol] -14402.522335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003566 eV added-field ion interaction 40.682698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53429E+00 rms(broyden)= 0.53428E+00 rms(prec ) = 0.58965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 5.1214 4.5689 2.2831 1.4546 1.4546 0.7503 0.7503 0.7819 0.7819 0.7597 0.7597 0.5054 0.3480 0.3480 0.3674 0.1330 0.3151 0.2886 0.2479 0.2311 0.2095 0.1861 0.1879 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.33131839 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399463.91807006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.31739096 PAW double counting = 61921.29632859 -60298.65460966 entropy T*S EENTRO = -0.02791455 eigenvalues EBANDS = -2450.36427612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06041545 eV energy without entropy = -410.03250091 energy(sigma->0) = -410.05111060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15536 total energy-change (2. order) :-0.2202866E+00 (-0.1115398E-01) number of electron 674.0000014 magnetization 31.0567061 augmentation part 199.9840932 magnetization 23.2199340 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.362312 electrons x Angstroem Tr[quadrupol] -14400.960862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003840 eV added-field ion interaction 27.085698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52153E+00 rms(broyden)= 0.52153E+00 rms(prec ) = 0.59792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0882 7.2632 5.8200 2.3529 1.4642 1.4642 0.8846 0.8846 0.7330 0.7330 0.7420 0.7420 0.5341 0.5341 0.3480 0.3480 0.4021 0.1330 0.3007 0.3007 0.2405 0.2330 0.2094 0.1860 0.1879 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.73404367 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399454.96399176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.29280256 PAW double counting = 61948.22445945 -60325.54804811 entropy T*S EENTRO = -0.01873080 eigenvalues EBANDS = -2445.96065407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.28070206 eV energy without entropy = -410.26197126 energy(sigma->0) = -410.27445846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16193 total energy-change (2. order) :-0.1757148E-01 (-0.1524953E-01) number of electron 674.0000014 magnetization 35.7102181 augmentation part 200.0131948 magnetization 26.5686727 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.401149 electrons x Angstroem Tr[quadrupol] -14400.672034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004708 eV added-field ion interaction 38.367239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59774E+00 rms(broyden)= 0.59773E+00 rms(prec ) = 0.67977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 9.5715 5.8176 2.3863 1.4668 1.4668 0.9695 0.9695 0.7314 0.7314 0.7315 0.7315 0.5536 0.5536 0.3480 0.3480 0.4110 0.3091 0.3091 0.1330 0.2365 0.2365 0.2095 0.2196 0.1861 0.1879 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.01471742 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399444.03994247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.68220443 PAW double counting = 61937.16697682 -60314.45734811 entropy T*S EENTRO = -0.00896221 eigenvalues EBANDS = -2468.61533642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29827354 eV energy without entropy = -410.28931133 energy(sigma->0) = -410.29528613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16031 total energy-change (2. order) : 0.1009856E+01 (-0.1281433E-01) number of electron 674.0000014 magnetization 27.4410220 augmentation part 200.0129021 magnetization 17.2104020 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.542560 electrons x Angstroem Tr[quadrupol] -14399.825001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008612 eV added-field ion interaction 58.367520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73875E+00 rms(broyden)= 0.73875E+00 rms(prec ) = 0.78681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0004 7.1756 4.3023 2.2980 1.4926 1.4926 1.0597 0.8213 0.8213 0.7332 0.7332 0.7596 0.7596 0.7134 0.5350 0.3480 0.3480 0.3947 0.1330 0.3096 0.3096 0.2503 0.2401 0.2325 0.2095 0.1860 0.1879 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.01109371 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399424.12075498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.07525160 PAW double counting = 61970.33223441 -60347.71732099 entropy T*S EENTRO = -0.00456833 eigenvalues EBANDS = -2508.82376954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28841713 eV energy without entropy = -409.28384879 energy(sigma->0) = -409.28689435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16917 total energy-change (2. order) :-0.2070877E+01 (-0.3765108E-01) number of electron 674.0000014 magnetization 20.3529360 augmentation part 199.9951558 magnetization 12.4512035 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.224472 electrons x Angstroem Tr[quadrupol] -14401.553968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001474 eV added-field ion interaction 12.762649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58667E+00 rms(broyden)= 0.58666E+00 rms(prec ) = 0.65359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0412 9.1093 2.5204 2.5204 2.2227 1.5354 1.5354 0.7324 0.7324 0.8356 0.8356 0.8397 0.8397 0.6759 0.5986 0.3480 0.3480 0.4062 0.3679 0.1330 0.2941 0.2941 0.2416 0.2326 0.1860 0.1879 0.2094 0.2073 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.41336064 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399469.05804993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59049734 PAW double counting = 61889.87867641 -60267.15666169 entropy T*S EENTRO = -0.01445173 eigenvalues EBANDS = -2417.97208217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.35929412 eV energy without entropy = -411.34484239 energy(sigma->0) = -411.35447688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17536 total energy-change (2. order) :-0.1559362E+01 (-0.5082567E-01) number of electron 674.0000014 magnetization 12.5007838 augmentation part 199.9354770 magnetization 7.9593624 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.060831 electrons x Angstroem Tr[quadrupol] -14405.283683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction 5.092081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60734E+00 rms(broyden)= 0.60731E+00 rms(prec ) = 0.62908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1400 11.5729 2.8690 2.8690 2.2064 1.6188 1.6188 1.0607 1.0607 0.7333 0.7333 0.7340 0.7340 0.6458 0.6458 0.3480 0.3480 0.4291 0.3886 0.1330 0.3284 0.3014 0.2740 0.2399 0.2328 0.2095 0.1644 0.1860 0.1881 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.74415870 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399520.68945081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88697123 PAW double counting = 61831.12738562 -60208.58899166 entropy T*S EENTRO = -0.02609499 eigenvalues EBANDS = -2358.33205105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.91865597 eV energy without entropy = -412.89256098 energy(sigma->0) = -412.90995764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16917 total energy-change (2. order) :-0.2240094E+01 (-0.3587754E-01) number of electron 674.0000014 magnetization 6.1006526 augmentation part 199.8874568 magnetization 4.1089962 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.202422 electrons x Angstroem Tr[quadrupol] -14408.528769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001199 eV added-field ion interaction -18.756391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58634E+00 rms(broyden)= 0.58632E+00 rms(prec ) = 0.67712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 13.5091 2.8867 2.8867 2.2139 1.6682 1.6682 1.0825 1.0825 0.7339 0.7339 0.7112 0.7112 0.6293 0.6293 0.3480 0.3480 0.3959 0.3959 0.4045 0.1330 0.3069 0.3069 0.2682 0.2413 0.2326 0.2094 0.1644 0.1860 0.1878 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.89459597 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399571.49571725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67260425 PAW double counting = 61767.07538521 -60144.51775843 entropy T*S EENTRO = 0.00973816 eigenvalues EBANDS = -2283.75701498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15875008 eV energy without entropy = -415.16848824 energy(sigma->0) = -415.16199614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16051 total energy-change (2. order) :-0.4588184E+00 (-0.1618177E-01) number of electron 674.0000014 magnetization 4.3290552 augmentation part 199.8936114 magnetization 3.2997087 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.496410 electrons x Angstroem Tr[quadrupol] -14411.233663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007209 eV added-field ion interaction -28.224004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37445E+00 rms(broyden)= 0.37444E+00 rms(prec ) = 0.44911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 14.3478 2.8149 2.8149 2.1695 1.6917 1.6917 1.1051 1.1051 0.7344 0.7344 0.7100 0.7100 0.6194 0.6194 0.4391 0.3959 0.3959 0.3479 0.3479 0.3327 0.3327 0.1330 0.2947 0.2616 0.2386 0.2331 0.2095 0.1644 0.1880 0.1863 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.42097234 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399600.23838392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07654509 PAW double counting = 61713.51069812 -60090.92982185 entropy T*S EENTRO = 0.01020351 eigenvalues EBANDS = -2245.42719877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61756847 eV energy without entropy = -415.62777199 energy(sigma->0) = -415.62096965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12846 total energy-change (2. order) :-0.2909834E+00 (-0.1845125E-02) number of electron 674.0000014 magnetization 4.3732572 augmentation part 199.9202441 magnetization 3.7119793 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.560906 electrons x Angstroem Tr[quadrupol] -14412.042616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009204 eV added-field ion interaction -21.849747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31491E+00 rms(broyden)= 0.31491E+00 rms(prec ) = 0.37460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 15.3225 2.7758 2.7758 2.0522 1.7489 1.7489 1.2448 1.2448 0.7341 0.7341 0.7555 0.7555 0.6438 0.6438 0.6381 0.6381 0.4785 0.3480 0.3480 0.4134 0.3669 0.1330 0.2981 0.2981 0.2586 0.2399 0.2328 0.2095 0.1644 0.1880 0.1859 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.79323474 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399599.06150445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.69257647 PAW double counting = 61723.36194800 -60100.99329953 entropy T*S EENTRO = 0.00758924 eigenvalues EBANDS = -2252.66851333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90855187 eV energy without entropy = -415.91614110 energy(sigma->0) = -415.91108161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12837 total energy-change (2. order) :-0.3018734E+00 (-0.1960630E-02) number of electron 674.0000014 magnetization 3.5870320 augmentation part 199.9522886 magnetization 2.9476842 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.545479 electrons x Angstroem Tr[quadrupol] -14411.672938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008705 eV added-field ion interaction -16.366271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28080E+00 rms(broyden)= 0.28080E+00 rms(prec ) = 0.32824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2687 17.5223 2.6091 2.6091 2.0524 2.0524 1.6828 1.4674 1.4674 0.8593 0.8593 0.7315 0.7315 0.6627 0.6627 0.5952 0.5952 0.4843 0.4843 0.3480 0.3480 0.3803 0.1330 0.3072 0.3072 0.2699 0.2095 0.2445 0.2334 0.2334 0.1644 0.1880 0.1859 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.27720994 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399581.61616982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28229118 PAW double counting = 61762.76886073 -60140.75607499 entropy T*S EENTRO = 0.00556301 eigenvalues EBANDS = -2275.13152235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21042530 eV energy without entropy = -416.21598831 energy(sigma->0) = -416.21227964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13636 total energy-change (2. order) :-0.3057931E+00 (-0.2838387E-02) number of electron 674.0000014 magnetization 2.7473672 augmentation part 200.0133973 magnetization 2.2965406 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.531452 electrons x Angstroem Tr[quadrupol] -14410.592325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008263 eV added-field ion interaction -31.801976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24033E+00 rms(broyden)= 0.24032E+00 rms(prec ) = 0.28134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 19.6153 2.5295 2.5295 2.3407 2.3407 1.5491 1.5491 1.3509 0.9352 0.9352 0.7319 0.7319 0.6659 0.6659 0.6016 0.6016 0.5931 0.5120 0.3480 0.3480 0.4018 0.3460 0.1330 0.2969 0.2969 0.2553 0.2396 0.2329 0.2095 0.1644 0.1881 0.1858 0.1864 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.84194699 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399560.55869672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79596485 PAW double counting = 61802.74718559 -60181.23295842 entropy T*S EENTRO = 0.00633072 eigenvalues EBANDS = -2280.07540841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51621840 eV energy without entropy = -416.52254912 energy(sigma->0) = -416.51832864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12891 total energy-change (2. order) :-0.1698775E+00 (-0.1952750E-02) number of electron 674.0000014 magnetization 2.1697737 augmentation part 200.0615649 magnetization 1.8701008 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.524621 electrons x Angstroem Tr[quadrupol] -14410.674146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008052 eV added-field ion interaction -22.001550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18913E+00 rms(broyden)= 0.18913E+00 rms(prec ) = 0.22485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 20.6787 2.4724 2.4724 2.4641 2.4641 1.6057 1.6057 1.2924 0.9944 0.9944 0.7327 0.7327 0.7096 0.7096 0.6144 0.6144 0.6302 0.5053 0.3480 0.3480 0.4142 0.3599 0.1330 0.3163 0.2987 0.2857 0.2528 0.2392 0.2329 0.2095 0.1881 0.1859 0.1866 0.1644 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.64258419 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399543.78464470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47742364 PAW double counting = 61819.13008265 -60197.89904574 entropy T*S EENTRO = 0.00419891 eigenvalues EBANDS = -2306.21611182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68609586 eV energy without entropy = -416.69029477 energy(sigma->0) = -416.68749550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11972 total energy-change (2. order) :-0.1603853E+00 (-0.1074490E-02) number of electron 674.0000014 magnetization 1.8026956 augmentation part 200.0857070 magnetization 1.6050246 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.482963 electrons x Angstroem Tr[quadrupol] -14410.376249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006824 eV added-field ion interaction -15.931564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16624E+00 rms(broyden)= 0.16624E+00 rms(prec ) = 0.20771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 21.4655 2.4109 2.4109 2.5691 2.5691 1.6382 1.6382 1.4043 1.0847 1.0847 0.7332 0.7332 0.7358 0.7358 0.6099 0.6099 0.5577 0.5577 0.5075 0.3480 0.3480 0.4095 0.3596 0.1330 0.3008 0.3008 0.2660 0.2497 0.2329 0.2389 0.2095 0.1881 0.1859 0.1866 0.1644 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.71379765 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399527.08243563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21107472 PAW double counting = 61825.76888955 -60204.64960373 entropy T*S EENTRO = 0.00349617 eigenvalues EBANDS = -2328.77111688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84648114 eV energy without entropy = -416.84997731 energy(sigma->0) = -416.84764653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11341 total energy-change (2. order) :-0.1087586E+00 (-0.6920571E-03) number of electron 674.0000014 magnetization 1.4885733 augmentation part 200.0973670 magnetization 1.3458570 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.435537 electrons x Angstroem Tr[quadrupol] -14409.277669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005550 eV added-field ion interaction -23.463506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14537E+00 rms(broyden)= 0.14537E+00 rms(prec ) = 0.18452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 21.9528 2.6360 2.6360 2.3848 2.3848 1.6289 1.6289 1.5920 1.1155 1.1155 0.7331 0.7331 0.7616 0.7616 0.6177 0.6177 0.5881 0.5881 0.4763 0.4763 0.3480 0.3480 0.3923 0.1330 0.3423 0.2980 0.2980 0.2095 0.2582 0.2330 0.2382 0.2454 0.1880 0.1859 0.1866 0.1644 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.18312994 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399508.87416583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02922835 PAW double counting = 61828.28219681 -60207.16624231 entropy T*S EENTRO = 0.00285015 eigenvalues EBANDS = -2339.37165387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95523976 eV energy without entropy = -416.95808991 energy(sigma->0) = -416.95618981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.8743603E-01 (-0.5946953E-03) number of electron 674.0000014 magnetization 1.3091373 augmentation part 200.1094972 magnetization 1.2133221 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.382466 electrons x Angstroem Tr[quadrupol] -14408.727194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004280 eV added-field ion interaction -14.898718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12672E+00 rms(broyden)= 0.12671E+00 rms(prec ) = 0.15931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 22.1872 2.3773 2.3773 2.6740 2.6740 1.8547 1.5940 1.5940 1.1132 1.1132 0.7323 0.7323 0.8331 0.8331 0.6303 0.6303 0.6295 0.6295 0.5213 0.5213 0.3480 0.3480 0.4019 0.3519 0.1330 0.3000 0.3000 0.2753 0.2545 0.2095 0.2411 0.2335 0.2335 0.1880 0.1859 0.1865 0.1644 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.74918877 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399486.79164789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87361157 PAW double counting = 61829.27807244 -60208.12666961 entropy T*S EENTRO = 0.00191084 eigenvalues EBANDS = -2369.98655892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04267580 eV energy without entropy = -417.04458664 energy(sigma->0) = -417.04331274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11212 total energy-change (2. order) :-0.8707694E-01 (-0.4839759E-03) number of electron 674.0000014 magnetization 1.1616412 augmentation part 200.1217852 magnetization 1.0888309 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.327135 electrons x Angstroem Tr[quadrupol] -14407.669397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003131 eV added-field ion interaction -16.647554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11944E+00 rms(broyden)= 0.11944E+00 rms(prec ) = 0.14983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 22.4464 2.7837 2.7837 2.3802 2.3802 2.4320 1.5455 1.5455 1.0760 1.0760 0.9903 0.9903 0.7322 0.7322 0.6317 0.6317 0.6687 0.6687 0.5509 0.5509 0.3480 0.3480 0.4048 0.3641 0.1330 0.3317 0.3008 0.2961 0.2598 0.2468 0.2330 0.2383 0.2095 0.1644 0.1881 0.1859 0.1866 0.1830 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.00150132 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399465.66846304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72976634 PAW double counting = 61830.59683409 -60209.41532794 entropy T*S EENTRO = 0.00237151 eigenvalues EBANDS = -2389.33585203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12975274 eV energy without entropy = -417.13212425 energy(sigma->0) = -417.13054324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12507 total energy-change (2. order) :-0.1007461E+00 (-0.1132184E-02) number of electron 674.0000014 magnetization 1.0847198 augmentation part 200.1462167 magnetization 1.0146906 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.221963 electrons x Angstroem Tr[quadrupol] -14406.060138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001441 eV added-field ion interaction -11.957735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98579E-01 rms(broyden)= 0.98576E-01 rms(prec ) = 0.12523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 22.5737 2.9229 2.8519 2.8519 2.3836 2.3836 1.5817 1.5817 1.0829 1.0829 1.0309 1.0309 0.7324 0.7324 0.6317 0.6317 0.6699 0.6699 0.5817 0.5817 0.3480 0.3480 0.4273 0.4273 0.3553 0.1330 0.3180 0.2956 0.2956 0.2564 0.2330 0.2445 0.2378 0.2095 0.1880 0.1859 0.1866 0.1644 0.1688 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.69300927 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399426.58904250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53085853 PAW double counting = 61836.22017517 -60215.01786765 entropy T*S EENTRO = 0.00181719 eigenvalues EBANDS = -2433.02886586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23049884 eV energy without entropy = -417.23231604 energy(sigma->0) = -417.23110457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12052 total energy-change (2. order) :-0.6960556E-01 (-0.7878386E-03) number of electron 674.0000014 magnetization 1.0770260 augmentation part 200.1667665 magnetization 0.9904721 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.134237 electrons x Angstroem Tr[quadrupol] -14404.772783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000527 eV added-field ion interaction -6.430659 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77466E-01 rms(broyden)= 0.77464E-01 rms(prec ) = 0.99631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 22.5264 3.4742 2.8365 2.8365 2.3836 2.3836 1.5961 1.5961 1.2826 1.1273 1.1273 0.7325 0.7325 0.8799 0.6311 0.6311 0.6873 0.6873 0.6870 0.6870 0.4842 0.3480 0.3480 0.4247 0.3708 0.3494 0.1330 0.2986 0.2986 0.2780 0.2095 0.2550 0.2330 0.2439 0.2376 0.1880 0.1859 0.1866 0.1644 0.1679 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.22099925 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399394.45651532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38299117 PAW double counting = 61844.31570384 -60223.14326927 entropy T*S EENTRO = 0.00185183 eigenvalues EBANDS = -2470.58128291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30010440 eV energy without entropy = -417.30195623 energy(sigma->0) = -417.30072168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12026 total energy-change (2. order) :-0.7903733E-01 (-0.7665998E-03) number of electron 674.0000014 magnetization 0.7259550 augmentation part 200.1824721 magnetization 0.5949404 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.043480 electrons x Angstroem Tr[quadrupol] -14403.367066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -1.693740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57913E-01 rms(broyden)= 0.57911E-01 rms(prec ) = 0.73303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 22.6510 4.3623 2.3884 2.3884 2.6023 2.6023 1.6041 1.4448 1.4448 1.2410 1.2410 0.7324 0.7324 0.8564 0.7764 0.7764 0.7075 0.7075 0.6299 0.6299 0.4996 0.4996 0.3480 0.3480 0.4062 0.3583 0.1330 0.3367 0.2987 0.2987 0.2695 0.2095 0.2509 0.2330 0.2431 0.2378 0.1880 0.1859 0.1866 0.1644 0.1678 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.95839065 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399362.29022939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23535595 PAW double counting = 61857.92203351 -60236.83105570 entropy T*S EENTRO = 0.00141529 eigenvalues EBANDS = -2507.33446905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37914174 eV energy without entropy = -417.38055702 energy(sigma->0) = -417.37961350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11534 total energy-change (2. order) :-0.9525447E-01 (-0.5188507E-03) number of electron 674.0000014 magnetization -0.0061257 augmentation part 200.1965590 magnetization -0.0958571 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.017442 electrons x Angstroem Tr[quadrupol] -14402.197790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.575347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41873E-01 rms(broyden)= 0.41871E-01 rms(prec ) = 0.51046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 22.9859 5.6984 2.3964 2.3964 2.4763 2.4568 2.4568 1.5050 1.5050 1.1602 1.0176 1.0176 0.9490 0.7324 0.7324 0.7320 0.6905 0.6905 0.6294 0.6294 0.5653 0.5653 0.3480 0.3480 0.4160 0.3789 0.1330 0.3491 0.3193 0.2969 0.2969 0.2656 0.2095 0.2500 0.2330 0.2424 0.2379 0.1880 0.1859 0.1866 0.1644 0.1678 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22752427 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399336.59049616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08065949 PAW double counting = 61866.29389161 -60245.28303115 entropy T*S EENTRO = 0.00128757 eigenvalues EBANDS = -2535.16364883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47439621 eV energy without entropy = -417.47568378 energy(sigma->0) = -417.47482540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12092 total energy-change (2. order) :-0.9187514E-01 (-0.7741691E-03) number of electron 674.0000014 magnetization -0.1900576 augmentation part 200.2126142 magnetization -0.1454410 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.074636 electrons x Angstroem Tr[quadrupol] -14400.825139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 2.239351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41280E-01 rms(broyden)= 0.41279E-01 rms(prec ) = 0.43775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 23.1720 6.5740 2.3982 2.3982 2.5747 2.5324 2.5324 1.5445 1.5445 1.2314 1.0059 1.0059 1.0263 0.7324 0.7324 0.7077 0.7077 0.6316 0.6316 0.6520 0.6520 0.5331 0.5331 0.3480 0.3480 0.4074 0.3748 0.1330 0.3502 0.3080 0.2964 0.2964 0.2630 0.2095 0.2487 0.2330 0.2426 0.2377 0.1880 0.1859 0.1866 0.1644 0.1678 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.89137359 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399306.65765950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92092128 PAW double counting = 61872.33496331 -60251.41321297 entropy T*S EENTRO = 0.00123336 eigenvalues EBANDS = -2566.60330742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56627134 eV energy without entropy = -417.56750470 energy(sigma->0) = -417.56668246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10850 total energy-change (2. order) :-0.4196060E-01 (-0.1716469E-03) number of electron 674.0000014 magnetization -0.5187077 augmentation part 200.2140038 magnetization -0.4328523 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.086241 electrons x Angstroem Tr[quadrupol] -14400.384372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction 2.587519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41514E-01 rms(broyden)= 0.41513E-01 rms(prec ) = 0.43204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 23.4956 4.3641 2.3627 2.3627 2.8278 2.5156 1.4057 1.4057 1.0992 1.0992 1.0107 0.8238 0.8238 0.5911 0.5911 0.6209 0.6209 0.6188 0.5128 0.5128 0.4224 0.3790 0.3295 0.3295 0.3369 0.1591 0.1591 0.2983 0.2983 0.2820 0.1685 0.1657 0.1912 0.1881 0.1881 0.2235 0.2629 0.2492 0.2411 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.23948749 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399297.97783739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86691460 PAW double counting = 61874.64640003 -60253.75200282 entropy T*S EENTRO = 0.00121872 eigenvalues EBANDS = -2575.59182957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60823194 eV energy without entropy = -417.60945066 energy(sigma->0) = -417.60863818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12281 total energy-change (2. order) :-0.3549499E-02 (-0.5369532E-03) number of electron 674.0000014 magnetization -0.1308986 augmentation part 200.2001292 magnetization 0.0540957 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.009584 electrons x Angstroem Tr[quadrupol] -14401.207025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.316152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41717E-01 rms(broyden)= 0.41715E-01 rms(prec ) = 0.42331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 22.9949 5.5920 2.9741 2.3374 2.3374 2.3923 1.4977 1.4977 1.1096 1.1096 1.0347 1.0347 0.7849 0.7849 0.5768 0.5768 0.6568 0.6568 0.5209 0.5209 0.5368 0.3774 0.3609 0.3609 0.3368 0.3086 0.2942 0.2942 0.1595 0.1595 0.1685 0.1657 0.1917 0.1880 0.1880 0.2671 0.2233 0.2544 0.2459 0.2412 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96833536 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399317.67029799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90407673 PAW double counting = 61865.87105433 -60244.96908778 entropy T*S EENTRO = 0.00169878 eigenvalues EBANDS = -2553.67697787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61178144 eV energy without entropy = -417.61348022 energy(sigma->0) = -417.61234770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11086 total energy-change (2. order) :-0.2197653E-01 (-0.2030216E-03) number of electron 674.0000014 magnetization -0.1337284 augmentation part 200.1902584 magnetization -0.0372410 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.026237 electrons x Angstroem Tr[quadrupol] -14400.814193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.943765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22687E-01 rms(broyden)= 0.22687E-01 rms(prec ) = 0.23335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4089 23.0261 7.5685 2.9971 2.3314 2.3314 2.2120 1.4718 1.4718 1.2871 1.0896 1.0896 1.0377 0.8258 0.8258 0.5648 0.5648 0.6409 0.6409 0.6079 0.6079 0.4834 0.4834 0.3959 0.3739 0.3435 0.3130 0.3130 0.2935 0.2935 0.1608 0.1608 0.1686 0.1657 0.1921 0.1880 0.1880 0.2231 0.2639 0.2491 0.2491 0.2400 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59593060 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399312.32246688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90262094 PAW double counting = 61869.96709826 -60249.03561633 entropy T*S EENTRO = 0.00143076 eigenvalues EBANDS = -2559.70217232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63375797 eV energy without entropy = -417.63518873 energy(sigma->0) = -417.63423489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10830 total energy-change (2. order) :-0.4440706E-01 (-0.9871282E-04) number of electron 674.0000014 magnetization -0.3650339 augmentation part 200.1871312 magnetization -0.2806516 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.032281 electrons x Angstroem Tr[quadrupol] -14400.625774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.161154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19070E-01 rms(broyden)= 0.19070E-01 rms(prec ) = 0.20415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 23.3032 8.5846 2.9913 2.3152 2.3152 1.9226 1.9226 1.3731 1.3731 1.0585 1.0585 1.0568 1.0568 0.8192 0.7512 0.7512 0.5775 0.5775 0.5857 0.5857 0.4881 0.4881 0.3972 0.3741 0.3355 0.3355 0.3245 0.2996 0.2996 0.1616 0.1616 0.1686 0.1657 0.2810 0.1926 0.1880 0.1880 0.2675 0.2229 0.2524 0.2437 0.2392 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81330968 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399309.03546986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86536002 PAW double counting = 61869.53416150 -60248.58105314 entropy T*S EENTRO = 0.00129897 eigenvalues EBANDS = -2563.23518921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67816503 eV energy without entropy = -417.67946400 energy(sigma->0) = -417.67859802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.3275861E-01 (-0.7305440E-04) number of electron 674.0000014 magnetization -0.3093012 augmentation part 200.1906419 magnetization -0.1881527 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.027409 electrons x Angstroem Tr[quadrupol] -14400.582138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.985906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24878E-01 rms(broyden)= 0.24878E-01 rms(prec ) = 0.25769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 23.0705 9.2049 2.9777 2.3256 2.3256 1.9382 1.9382 1.4210 1.4210 1.1827 1.1827 1.1106 1.1106 0.7717 0.7717 0.7972 0.5949 0.5949 0.6103 0.6103 0.4414 0.4414 0.4893 0.3887 0.3791 0.3520 0.3229 0.1732 0.1732 0.1657 0.1691 0.3008 0.3008 0.2166 0.2166 0.2888 0.2674 0.2367 0.2367 0.2502 0.2481 0.2481 0.1880 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63807020 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399307.32387769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82301870 PAW double counting = 61865.24721926 -60244.28271786 entropy T*S EENTRO = 0.00144282 eigenvalues EBANDS = -2564.77349606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71092364 eV energy without entropy = -417.71236646 energy(sigma->0) = -417.71140458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11220 total energy-change (2. order) :-0.3206441E-01 (-0.7125329E-04) number of electron 674.0000014 magnetization -0.2137917 augmentation part 200.1902626 magnetization -0.1126886 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.019091 electrons x Angstroem Tr[quadrupol] -14400.538962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.686710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19828E-01 rms(broyden)= 0.19828E-01 rms(prec ) = 0.20346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3475 19.9359 7.6417 2.5831 2.1433 2.1433 2.1331 1.7392 1.1897 1.1897 1.1005 0.9311 0.9311 0.8190 0.8190 0.6399 0.6399 0.5887 0.5887 0.5315 0.4167 0.3789 0.3789 0.3257 0.3257 0.3669 0.3165 0.1736 0.1736 0.1657 0.1676 0.1875 0.1996 0.1996 0.2848 0.2807 0.2674 0.2674 0.2403 0.2481 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33888554 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399306.89995691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79054412 PAW double counting = 61863.69472642 -60242.71807108 entropy T*S EENTRO = 0.00139686 eigenvalues EBANDS = -2564.90993000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74298805 eV energy without entropy = -417.74438491 energy(sigma->0) = -417.74345367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10874 total energy-change (2. order) :-0.1327519E-01 (-0.3904559E-04) number of electron 674.0000014 magnetization -0.2116441 augmentation part 200.1885016 magnetization -0.1364903 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.008404 electrons x Angstroem Tr[quadrupol] -14400.606094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.327382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16049E-01 rms(broyden)= 0.16049E-01 rms(prec ) = 0.17893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 19.9051 8.2017 2.5964 2.1314 2.1314 2.1300 1.8787 1.3072 1.3072 0.9360 0.9360 0.8940 0.8498 0.8498 0.6526 0.6526 0.5971 0.5971 0.5406 0.5406 0.3890 0.3890 0.3125 0.3125 0.3721 0.3440 0.3147 0.1749 0.1749 0.1657 0.1675 0.1975 0.1975 0.1874 0.2860 0.2719 0.2719 0.2617 0.2404 0.2472 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97956616 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399309.28667102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78416270 PAW double counting = 61862.91273103 -60241.92832979 entropy T*S EENTRO = 0.00139743 eigenvalues EBANDS = -2562.17853676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75626325 eV energy without entropy = -417.75766067 energy(sigma->0) = -417.75672905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) :-0.3009843E-01 (-0.2519319E-04) number of electron 674.0000014 magnetization -0.1298123 augmentation part 200.1871155 magnetization -0.0592723 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.005723 electrons x Angstroem Tr[quadrupol] -14400.564608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.240027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13057E-01 rms(broyden)= 0.13057E-01 rms(prec ) = 0.14052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 19.7470 8.9386 2.1325 2.1325 2.5823 2.1423 2.1423 1.4408 1.4408 0.9658 0.9658 0.9824 0.9824 0.7359 0.7359 0.5963 0.5963 0.6623 0.5789 0.5789 0.4278 0.3914 0.3914 0.3271 0.3271 0.3662 0.1749 0.1749 0.1657 0.1675 0.1877 0.1984 0.1984 0.3250 0.3044 0.2854 0.2665 0.2665 0.2612 0.2479 0.2404 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89221222 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399308.95793876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75688145 PAW double counting = 61863.44297625 -60242.45987142 entropy T*S EENTRO = 0.00133819 eigenvalues EBANDS = -2562.42137661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78636168 eV energy without entropy = -417.78769987 energy(sigma->0) = -417.78680774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11826 total energy-change (2. order) :-0.4210903E-01 (-0.4482030E-04) number of electron 674.0000014 magnetization -0.0836287 augmentation part 200.1846570 magnetization -0.0363263 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.000531 electrons x Angstroem Tr[quadrupol] -14400.532880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.038119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82274E-02 rms(broyden)= 0.82271E-02 rms(prec ) = 0.90742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 19.7199 9.7025 2.1378 2.1378 2.6109 2.2614 2.2614 1.5120 1.5120 1.0118 1.0118 0.9478 0.9478 0.8155 0.8155 0.6065 0.6065 0.6447 0.6447 0.5626 0.5626 0.3876 0.3876 0.3844 0.3302 0.3302 0.1654 0.1654 0.1653 0.1676 0.1994 0.1877 0.1922 0.3176 0.3176 0.3070 0.2757 0.2711 0.2711 0.2391 0.2411 0.2482 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69030487 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399309.53605710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72068081 PAW double counting = 61863.75911529 -60242.77552445 entropy T*S EENTRO = 0.00135401 eigenvalues EBANDS = -2561.64776115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82847071 eV energy without entropy = -417.82982472 energy(sigma->0) = -417.82892205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10663 total energy-change (2. order) :-0.1851593E-01 (-0.1745390E-04) number of electron 674.0000014 magnetization -0.0716005 augmentation part 200.1848261 magnetization -0.0394379 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.008320 electrons x Angstroem Tr[quadrupol] -14400.544596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.646838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72304E-02 rms(broyden)= 0.72301E-02 rms(prec ) = 0.94967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 19.7537 10.1914 2.1326 2.1326 2.6682 2.3964 2.3964 1.6142 1.2829 1.2027 0.9623 0.9623 1.0121 1.0121 0.6213 0.6213 0.7072 0.7072 0.6130 0.5874 0.5874 0.4426 0.3939 0.3939 0.3555 0.3555 0.3026 0.3026 0.1662 0.1662 0.1653 0.1676 0.1878 0.1918 0.2018 0.3154 0.2940 0.2770 0.2647 0.2647 0.2410 0.2410 0.2481 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00534635 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399310.51506185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70416440 PAW double counting = 61862.73074177 -60241.74516636 entropy T*S EENTRO = 0.00133084 eigenvalues EBANDS = -2559.98775880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84698665 eV energy without entropy = -417.84831749 energy(sigma->0) = -417.84743026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9338 total energy-change (2. order) :-0.6461880E-02 (-0.8483538E-05) number of electron 674.0000014 magnetization -0.0049587 augmentation part 200.1859331 magnetization 0.0199919 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.015996 electrons x Angstroem Tr[quadrupol] -14400.592677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.195856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60062E-02 rms(broyden)= 0.60060E-02 rms(prec ) = 0.81124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 15.1169 10.0154 2.7587 2.7587 2.0450 1.5140 1.5140 1.6471 1.0149 1.0149 0.9808 0.8218 0.8218 0.8795 0.5730 0.5730 0.6214 0.6214 0.4862 0.4862 0.4678 0.3851 0.1552 0.1552 0.1679 0.1652 0.1884 0.1884 0.3421 0.3421 0.3159 0.3159 0.2959 0.2768 0.2645 0.2599 0.2477 0.2444 0.2375 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.45632244 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399311.71217657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69753074 PAW double counting = 61861.49320897 -60240.50601559 entropy T*S EENTRO = 0.00129859 eigenvalues EBANDS = -2558.24303410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85344853 eV energy without entropy = -417.85474711 energy(sigma->0) = -417.85388139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9603 total energy-change (2. order) :-0.2013112E-02 (-0.7687416E-05) number of electron 674.0000014 magnetization -0.0177391 augmentation part 200.1856563 magnetization -0.0105018 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.022275 electrons x Angstroem Tr[quadrupol] -14400.679209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.000616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41216E-02 rms(broyden)= 0.41213E-02 rms(prec ) = 0.56523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 15.1083 10.3076 2.9372 2.9372 2.0453 1.5089 1.5089 1.6659 1.0753 1.0753 1.0112 0.8747 0.8747 0.8586 0.6282 0.6282 0.6295 0.6295 0.4648 0.4648 0.4819 0.4504 0.3876 0.1325 0.3479 0.3479 0.1626 0.1680 0.1652 0.1880 0.1880 0.3223 0.3094 0.2854 0.2686 0.2686 0.2477 0.2442 0.2442 0.2382 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65155549 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399313.13976649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69738261 PAW double counting = 61861.68795565 -60240.70122016 entropy T*S EENTRO = 0.00129755 eigenvalues EBANDS = -2557.01208329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85546164 eV energy without entropy = -417.85675919 energy(sigma->0) = -417.85589416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7499 total energy-change (2. order) :-0.1018301E-02 (-0.2584904E-05) number of electron 674.0000014 magnetization 0.0046556 augmentation part 200.1860232 magnetization 0.0131272 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.024859 electrons x Angstroem Tr[quadrupol] -14400.744109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.820011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20810E-02 rms(broyden)= 0.20806E-02 rms(prec ) = 0.23156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 15.1371 10.8035 3.0669 2.9006 2.0445 1.4570 1.4570 1.7033 1.2290 1.0629 1.0629 0.8937 0.8937 0.8130 0.6163 0.6163 0.6588 0.6588 0.5182 0.5182 0.5817 0.4579 0.1055 0.3891 0.3480 0.3480 0.1682 0.1644 0.1657 0.1872 0.1872 0.3176 0.3176 0.2999 0.2850 0.2684 0.2654 0.2477 0.2447 0.2447 0.2365 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83215654 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399314.09907016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69706367 PAW double counting = 61861.23848239 -60240.24977546 entropy T*S EENTRO = 0.00130616 eigenvalues EBANDS = -2556.23606007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85647994 eV energy without entropy = -417.85778610 energy(sigma->0) = -417.85691533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7048 total energy-change (2. order) :-0.3737190E-03 (-0.1845259E-05) number of electron 674.0000014 magnetization 0.0229437 augmentation part 200.1856861 magnetization 0.0257215 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.025942 electrons x Angstroem Tr[quadrupol] -14400.776261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -0.778337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13702E-02 rms(broyden)= 0.13699E-02 rms(prec ) = 0.14901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2944 14.9740 11.0861 3.2362 2.7478 2.0947 1.4982 1.4982 1.7772 1.5727 1.1133 1.1133 0.9225 0.9225 0.8149 0.7625 0.7625 0.5495 0.5495 0.5523 0.5523 0.5593 0.4964 0.4964 0.1087 0.3819 0.3471 0.3471 0.1875 0.1875 0.1642 0.1682 0.1656 0.3185 0.3117 0.2917 0.2822 0.2666 0.2666 0.2340 0.2469 0.2446 0.2446 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87382941 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399314.77360957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69883787 PAW double counting = 61861.35085682 -60240.35956843 entropy T*S EENTRO = 0.00130679 eigenvalues EBANDS = -2555.60792356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85685366 eV energy without entropy = -417.85816045 energy(sigma->0) = -417.85728926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6652 total energy-change (2. order) :-0.2161982E-03 (-0.9535743E-06) number of electron 674.0000014 magnetization -0.0065124 augmentation part 200.1852274 magnetization -0.0083387 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.027027 electrons x Angstroem Tr[quadrupol] -14400.793254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.810890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17778E-02 rms(broyden)= 0.17776E-02 rms(prec ) = 0.21275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 15.5124 11.0746 3.8029 2.4587 2.2646 1.9804 1.5012 1.5012 1.4899 1.1970 1.1970 0.8993 0.8993 0.8545 0.8545 0.8265 0.5746 0.5746 0.5956 0.5956 0.5245 0.4858 0.4858 0.4347 0.1089 0.3820 0.3532 0.3382 0.1619 0.1652 0.1676 0.1875 0.1875 0.3176 0.3023 0.2899 0.2724 0.2669 0.2633 0.2314 0.2396 0.2476 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84127435 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399315.23730450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70035749 PAW double counting = 61861.52641336 -60240.53306419 entropy T*S EENTRO = 0.00130499 eigenvalues EBANDS = -2555.11546836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85706986 eV energy without entropy = -417.85837485 energy(sigma->0) = -417.85750486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6751 total energy-change (2. order) :-0.7864865E-03 (-0.9397029E-06) number of electron 674.0000014 magnetization -0.0085778 augmentation part 200.1854276 magnetization -0.0053240 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.029215 electrons x Angstroem Tr[quadrupol] -14400.814219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.050877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20566E-02 rms(broyden)= 0.20565E-02 rms(prec ) = 0.28651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2192 10.4197 10.4197 3.8959 2.1104 2.1104 1.8902 1.1011 1.1011 1.3215 1.3215 1.3074 0.8904 0.8904 0.8319 0.8319 0.5192 0.5192 0.7009 0.5715 0.5715 0.5769 0.0693 0.3938 0.3780 0.1665 0.1665 0.1653 0.1868 0.3401 0.3401 0.3158 0.2897 0.2869 0.2307 0.2403 0.2453 0.2453 0.2655 0.2655 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60128365 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399315.77150239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69972262 PAW double counting = 61861.26843000 -60240.27403426 entropy T*S EENTRO = 0.00130283 eigenvalues EBANDS = -2554.34247579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85785635 eV energy without entropy = -417.85915917 energy(sigma->0) = -417.85829062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6357 total energy-change (2. order) :-0.4149585E-03 (-0.5154717E-06) number of electron 674.0000014 magnetization -0.0116638 augmentation part 200.1853246 magnetization -0.0090710 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.030370 electrons x Angstroem Tr[quadrupol] -14400.829826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.273672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11179E-02 rms(broyden)= 0.11176E-02 rms(prec ) = 0.13926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2236 10.6048 10.6048 4.0515 2.1510 2.1510 2.0323 1.5848 1.1282 1.1282 1.2548 1.2548 0.9172 0.9172 0.8360 0.7755 0.7755 0.5064 0.5064 0.0663 0.5641 0.5641 0.5172 0.5172 0.3825 0.1667 0.1667 0.1653 0.1868 0.3602 0.3403 0.3340 0.3160 0.2879 0.2879 0.2307 0.2388 0.2464 0.2464 0.2650 0.2650 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37848706 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399316.28806524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70024346 PAW double counting = 61861.32009469 -60240.32544194 entropy T*S EENTRO = 0.00131422 eigenvalues EBANDS = -2553.60432055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85827130 eV energy without entropy = -417.85958552 energy(sigma->0) = -417.85870938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4312 total energy-change (2. order) :-0.2602310E-03 (-0.2480277E-06) number of electron 674.0000014 magnetization -0.0049381 augmentation part 200.1853257 magnetization -0.0017034 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.031093 electrons x Angstroem Tr[quadrupol] -14400.835611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.396744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96201E-03 rms(broyden)= 0.96172E-03 rms(prec ) = 0.11755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2190 10.6188 10.6188 4.1178 2.3562 2.3562 2.0645 1.6638 1.1475 1.1475 1.1903 1.1903 1.0129 0.9052 0.9052 0.7113 0.7113 0.4934 0.4934 0.6595 0.5923 0.5923 0.0644 0.5496 0.3851 0.3851 0.1669 0.1669 0.1653 0.1875 0.3420 0.3420 0.2116 0.3162 0.2944 0.2901 0.2356 0.2398 0.2464 0.2538 0.2621 0.2718 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25541332 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399316.50828161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70029589 PAW double counting = 61861.38856326 -60240.39445174 entropy T*S EENTRO = 0.00130635 eigenvalues EBANDS = -2553.26079399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85853153 eV energy without entropy = -417.85983788 energy(sigma->0) = -417.85896698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4215 total energy-change (2. order) :-0.1194649E-03 (-0.1692122E-06) number of electron 674.0000014 magnetization -0.0066210 augmentation part 200.1851838 magnetization -0.0049153 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.031479 electrons x Angstroem Tr[quadrupol] -14400.838593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.508034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57942E-03 rms(broyden)= 0.57894E-03 rms(prec ) = 0.76454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2115 10.5512 10.5512 4.2047 2.4546 2.4546 2.0697 1.6648 1.1727 1.1727 1.2545 1.1562 1.1562 0.9108 0.9108 0.8180 0.6661 0.6661 0.5133 0.5133 0.6022 0.5752 0.5752 0.0633 0.4505 0.3866 0.3683 0.1671 0.1663 0.1655 0.1877 0.1877 0.3426 0.3378 0.3150 0.2916 0.2870 0.2277 0.2401 0.2468 0.2468 0.2630 0.2655 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.14412245 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399316.70887632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70085092 PAW double counting = 61861.54413597 -60240.55039215 entropy T*S EENTRO = 0.00131096 eigenvalues EBANDS = -2552.94921983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85865100 eV energy without entropy = -417.85996196 energy(sigma->0) = -417.85908799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3195 total energy-change (2. order) :-0.8381518E-04 (-0.6335161E-07) number of electron 674.0000014 magnetization -0.0023141 augmentation part 200.1852448 magnetization -0.0001284 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.031969 electrons x Angstroem Tr[quadrupol] -14400.837771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.722271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56613E-03 rms(broyden)= 0.56565E-03 rms(prec ) = 0.77311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2220 10.4885 10.4885 4.9005 2.5102 2.5102 2.1580 1.6346 1.0895 1.0895 1.3225 1.3225 1.3526 0.9189 0.8698 0.8698 0.7510 0.7510 0.5171 0.5171 0.6077 0.6077 0.5363 0.5363 0.0628 0.4121 0.3895 0.1656 0.1666 0.1666 0.1829 0.1839 0.3611 0.3435 0.3302 0.3144 0.2902 0.2882 0.2263 0.2402 0.2469 0.2469 0.2629 0.2653 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92988472 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399316.87572123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70088175 PAW double counting = 61861.55552713 -60240.56248928 entropy T*S EENTRO = 0.00130805 eigenvalues EBANDS = -2552.56754295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85873481 eV energy without entropy = -417.86004286 energy(sigma->0) = -417.85917083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3743 total energy-change (2. order) :-0.4269700E-04 (-0.8549860E-07) number of electron 674.0000014 magnetization 0.0006501 augmentation part 200.1852322 magnetization 0.0017757 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.032359 electrons x Angstroem Tr[quadrupol] -14400.842869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.839832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34750E-03 rms(broyden)= 0.34671E-03 rms(prec ) = 0.46297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2163 10.5217 9.2988 3.4206 2.9182 2.3378 1.9559 1.7656 1.3160 1.3160 1.1284 0.9442 0.9442 0.9214 0.7288 0.7288 0.0407 0.6851 0.6715 0.5950 0.4646 0.4646 0.4995 0.4995 0.3930 0.3629 0.1653 0.1670 0.1789 0.1864 0.3466 0.3158 0.3122 0.2249 0.2913 0.2389 0.2479 0.2479 0.2735 0.2659 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.81232310 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399317.10028121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70131988 PAW double counting = 61861.57947359 -60240.58665890 entropy T*S EENTRO = 0.00130840 eigenvalues EBANDS = -2552.22567937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85877751 eV energy without entropy = -417.86008591 energy(sigma->0) = -417.85921364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3791 total energy-change (2. order) :-0.5372108E-04 (-0.7563295E-07) number of electron 674.0000014 magnetization -0.0001781 augmentation part 200.1852107 magnetization 0.0002387 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.032672 electrons x Angstroem Tr[quadrupol] -14400.839332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -2.052557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25176E-03 rms(broyden)= 0.25068E-03 rms(prec ) = 0.29616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2154 10.5199 9.3315 3.4193 2.9562 2.4118 1.9741 1.7992 1.4807 1.4807 0.9653 0.9653 1.1282 0.9816 0.8775 0.7003 0.7003 0.0428 0.6496 0.5923 0.5923 0.5151 0.4617 0.4617 0.1653 0.1669 0.1777 0.1866 0.3844 0.3844 0.3612 0.3510 0.2200 0.3146 0.3011 0.2373 0.2475 0.2475 0.2778 0.2746 0.2674 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.59959723 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399317.24388827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70162841 PAW double counting = 61861.57567483 -60240.58286452 entropy T*S EENTRO = 0.00131041 eigenvalues EBANDS = -2551.86970632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85883123 eV energy without entropy = -417.86014164 energy(sigma->0) = -417.85926804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2923 total energy-change (2. order) :-0.7762967E-04 (-0.3075855E-07) number of electron 674.0000014 magnetization -0.0007486 augmentation part 200.1852239 magnetization -0.0002335 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.032780 electrons x Angstroem Tr[quadrupol] -14400.836494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -2.157147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21375E-03 rms(broyden)= 0.21248E-03 rms(prec ) = 0.25047E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2310 10.5163 9.6552 3.7069 3.1183 2.7263 2.1150 1.7504 1.7504 1.4697 0.9644 0.9644 1.0998 1.0998 0.8998 0.6961 0.6961 0.6599 0.5982 0.5982 0.0438 0.5195 0.4604 0.4604 0.4033 0.4033 0.1727 0.1651 0.1670 0.1873 0.3620 0.3507 0.2170 0.3147 0.3083 0.2294 0.2888 0.2783 0.2699 0.2699 0.2477 0.2477 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.49500732 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399317.29092121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70161800 PAW double counting = 61861.53709924 -60240.54430504 entropy T*S EENTRO = 0.00130834 eigenvalues EBANDS = -2551.71813252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85890886 eV energy without entropy = -417.86021720 energy(sigma->0) = -417.85934497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3772 total energy-change (2. order) :-0.6596462E-04 (-0.7833424E-07) number of electron 674.0000014 magnetization -0.0004887 augmentation part 200.1852307 magnetization 0.0000585 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.032280 electrons x Angstroem Tr[quadrupol] -14400.893987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.064829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52015E-03 rms(broyden)= 0.51960E-03 rms(prec ) = 0.75909E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2476 10.9093 9.9355 3.7307 3.5774 2.6375 2.2142 1.8967 1.6251 1.6251 1.1194 1.1194 0.9503 0.9503 0.9087 0.7077 0.7077 0.6746 0.6746 0.0352 0.5883 0.5508 0.5152 0.4617 0.4617 0.3917 0.3917 0.3605 0.3526 0.1651 0.1670 0.1734 0.1872 0.3146 0.3018 0.2123 0.2218 0.2827 0.2739 0.2679 0.2679 0.2443 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58732651 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399317.36357594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70169399 PAW double counting = 61861.49732504 -60240.50439119 entropy T*S EENTRO = 0.00131365 eigenvalues EBANDS = -2552.73808389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85897483 eV energy without entropy = -417.86028848 energy(sigma->0) = -417.85941271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2299 total energy-change (2. order) :-0.1255185E-04 (-0.3359827E-08) number of electron 674.0000014 magnetization -0.0011417 augmentation part 200.1852212 magnetization -0.0006963 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.032233 electrons x Angstroem Tr[quadrupol] -14400.917625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.582408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26928E-03 rms(broyden)= 0.26827E-03 rms(prec ) = 0.39315E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 10.9417 10.0841 3.7688 3.7688 2.6669 2.2278 1.8914 1.7019 1.7019 1.1663 1.1663 0.9653 0.9653 0.9572 0.8122 0.6832 0.6832 0.6626 0.0345 0.5811 0.5811 0.5250 0.4621 0.4621 0.4246 0.3968 0.3621 0.3518 0.3518 0.1718 0.1650 0.1671 0.1872 0.3150 0.2157 0.2184 0.2992 0.2735 0.2735 0.2679 0.2679 0.2422 0.2465 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06974777 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399317.34103839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70165602 PAW double counting = 61861.48922976 -60240.49621070 entropy T*S EENTRO = 0.00131062 eigenvalues EBANDS = -2553.24309946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85898738 eV energy without entropy = -417.86029800 energy(sigma->0) = -417.85942425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2324 total energy-change (2. order) :-0.1622360E-04 (-0.5345567E-08) number of electron 674.0000014 magnetization -0.0001578 augmentation part 200.1852142 magnetization 0.0003516 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.032514 electrons x Angstroem Tr[quadrupol] -14400.927773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -0.393474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20619E-03 rms(broyden)= 0.20483E-03 rms(prec ) = 0.28720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0716 9.2065 3.9361 3.6430 2.8966 2.4077 2.0866 1.6081 1.6081 1.2193 1.1688 1.1246 1.1246 0.9552 0.7617 0.7617 0.7559 0.0128 0.6366 0.6121 0.5647 0.4578 0.4349 0.3637 0.3637 0.3806 0.3806 0.1752 0.1664 0.1664 0.1652 0.3324 0.3117 0.2996 0.2243 0.2760 0.2747 0.2555 0.2525 0.2452 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25868111 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399317.33929713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70159222 PAW double counting = 61861.47741355 -60240.48438402 entropy T*S EENTRO = 0.00130932 eigenvalues EBANDS = -2553.43373566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85900360 eV energy without entropy = -417.86031293 energy(sigma->0) = -417.85944004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2378 total energy-change (2. order) :-0.8573101E-05 (-0.6540967E-08) number of electron 674.0000014 magnetization -0.0001578 augmentation part 200.1852142 magnetization 0.0003516 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.032764 electrons x Angstroem Tr[quadrupol] -14400.934679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -0.298745 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35340937 Ewald energy TEWEN = 349422.00878369 -Hartree energ DENC = -399317.37099747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70164108 PAW double counting = 61861.46962737 -60240.47661854 entropy T*S EENTRO = 0.00130841 eigenvalues EBANDS = -2553.49679940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85901218 eV energy without entropy = -417.86032059 energy(sigma->0) = -417.85944831 -------------------------------------------------------------------------------------------------------- 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 -73.8707 2 -73.8699 3 -73.8728 4 -73.8631 5 -73.8646 6 -73.8467 7 -73.8642 8 -73.8637 9 -73.8483 10 -73.8629 11 -73.8635 12 -73.8647 13 -73.8477 14 -73.8621 15 -73.8630 16 -73.8431 17 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-1.7386 1.00000 264 -1.7346 1.00000 265 -1.7312 1.00000 266 -1.7288 1.00000 267 -1.7252 1.00000 268 -1.7224 1.00000 269 -1.5703 1.00000 270 -1.5660 1.00000 271 -1.5643 1.00000 272 -1.5503 1.00000 273 -1.5377 1.00000 274 -1.5356 1.00000 275 -1.5085 1.00000 276 -1.5037 1.00000 277 -1.4937 1.00000 278 -1.4892 1.00000 279 -1.4834 1.00000 280 -1.4628 1.00000 281 -1.4436 1.00000 282 -1.4405 1.00000 283 -1.4340 1.00000 284 -1.4305 1.00000 285 -1.4244 1.00000 286 -1.4073 1.00000 287 -1.3988 1.00000 288 -1.2865 1.00000 289 -1.2850 1.00000 290 -1.2716 1.00000 291 -1.2684 1.00000 292 -1.2654 1.00000 293 -1.2622 1.00000 294 -1.2565 1.00000 295 -1.1754 1.00000 296 -1.1716 1.00000 297 -1.1603 1.00000 298 -0.9809 1.00000 299 -0.9754 1.00000 300 -0.9499 1.00000 301 -0.7829 1.00000 302 -0.7749 1.00000 303 -0.7538 1.00000 304 -0.7502 1.00000 305 -0.7475 1.00000 306 -0.7448 1.00000 307 -0.6937 1.00000 308 -0.6902 1.00000 309 -0.6664 1.00000 310 -0.5581 1.00000 311 -0.5527 1.00000 312 -0.5491 1.00000 313 -0.5416 1.00000 314 -0.5399 1.00000 315 -0.4746 1.00000 316 -0.4399 1.00000 317 -0.4293 1.00000 318 -0.3738 1.00003 319 -0.3521 1.00029 320 -0.3497 1.00037 321 -0.3425 1.00075 322 -0.2444 0.93383 323 -0.2349 0.83682 324 -0.1924 0.18500 325 -0.1891 0.14435 326 -0.1756 0.02568 327 -0.1730 0.01091 328 -0.1714 0.00296 329 -0.1706 -0.00040 330 -0.1689 -0.00746 331 -0.1662 -0.01653 332 -0.1639 -0.02264 333 -0.1628 -0.02521 334 -0.1596 -0.03060 335 -0.1398 -0.02943 336 -0.1205 -0.01272 337 -0.1180 -0.01105 338 -0.1156 -0.00952 339 0.0288 -0.00000 340 0.0403 -0.00000 341 0.0470 -0.00000 342 0.0524 -0.00000 343 0.0581 -0.00000 344 0.0640 -0.00000 345 0.0667 -0.00000 346 0.0671 -0.00000 347 0.0807 -0.00000 348 0.0825 -0.00000 349 0.0863 -0.00000 350 0.0896 -0.00000 351 0.0913 -0.00000 352 0.0949 -0.00000 353 0.2242 -0.00000 354 0.3529 -0.00000 355 0.3580 -0.00000 356 0.3701 -0.00000 357 0.3986 -0.00000 358 0.3988 -0.00000 359 0.4002 -0.00000 360 0.4862 -0.00000 361 0.7280 -0.00000 362 0.7322 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WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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) -37.63103 E6 (eV) : -19.8833 E8 (eV) : -17.7477 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65219 1353.65219 1353.65219 Ewald 385053.24879384314.55968************ -200.35082 272.31444 137.90414 Hartree395249.27760394665.48188************ -80.01653 195.10326 175.73280 E(xc) -2990.69760 -2991.38299 -3010.44846 -0.48674 0.26736 -0.23705 Local ************************798359.88722 254.79721 -461.04693 -321.93263 n-local 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-.170E+01 0.307E-04 -.578E-04 0.362E-02 ----------------------------------------------------------------------------------------------- -.157E+02 0.109E+02 0.200E+02 -.313E-12 -.625E-12 0.114E-10 0.157E+02 -.109E+02 -.192E+02 0.134E-04 -.308E-03 -.805E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08337 6.40062 29.03532 -0.003406 0.003869 -0.007270 9.69822 8.79972 29.03501 -0.000762 -0.001884 -0.011044 8.31304 6.40069 29.03514 0.003131 0.005548 -0.007822 6.92632 8.80081 29.03154 -0.002155 0.003170 -0.024196 12.46933 3.99919 29.03737 0.004345 0.001720 0.009958 11.08245 1.59889 29.03231 0.004536 0.006977 -0.014836 9.69820 3.99908 29.03208 0.000971 -0.002451 -0.020195 2.76825 1.59938 29.03703 0.000857 0.006781 0.003295 15.24136 8.80229 29.03252 -0.001070 -0.001935 -0.014805 13.85527 6.40106 29.03661 -0.001582 -0.003936 0.010449 12.47005 8.80070 29.03251 0.001573 0.002800 -0.015600 5.54075 6.40102 29.03602 -0.001274 -0.000256 0.005274 8.31394 1.59852 29.03222 -0.002540 0.004017 -0.016661 6.92732 3.99938 29.03610 -0.003902 0.002777 0.001579 5.54120 1.59855 29.03684 -0.005459 0.003263 0.006463 4.15436 3.99959 29.03522 -0.004362 0.001467 0.008453 12.46975 7.19749 2.27719 0.006401 -0.001438 -0.059770 11.08581 4.79992 2.27646 0.004141 -0.008345 -0.061340 9.69872 7.19905 2.28145 0.003297 -0.001995 -0.052332 2.77314 4.79575 2.28893 -0.007017 0.005513 -0.049420 11.08259 9.59958 2.27687 0.003901 -0.001195 -0.061153 4.15316 2.40295 2.28741 0.004482 -0.014462 -0.049979 8.31445 9.60051 2.27549 0.000015 0.000198 -0.064759 1.39152 2.40307 2.28342 0.001114 -0.001989 -0.057215 8.31324 4.80042 2.27478 -0.001550 -0.010100 -0.063795 6.92785 7.19985 2.27554 -0.003405 -0.002152 -0.055697 5.53646 4.79675 2.28363 0.014065 0.002727 -0.059736 4.15474 7.19326 2.27845 0.001138 -0.000114 -0.060057 9.70068 2.39704 2.27623 0.003566 0.009598 -0.059932 13.85715 9.60125 2.27596 -0.005508 -0.006302 -0.065308 6.92084 2.40106 2.27829 0.000505 0.000226 -0.063945 11.08481 0.00034 2.27434 0.012577 -0.003982 -0.069995 5.53084 3.19712 4.54136 0.010620 -0.000790 0.066085 4.15733 5.58870 4.54734 0.004895 0.010825 0.075778 2.78243 3.20121 4.55901 -0.012775 -0.009366 0.069073 12.47041 5.59550 4.53104 -0.006809 0.003632 0.057671 6.93250 0.79600 4.52357 0.003149 0.000269 0.038979 11.08914 7.99571 4.52707 0.002786 0.003106 0.041201 4.15607 0.79042 4.52894 -0.002257 -0.007987 0.053752 13.86124 7.99667 4.52196 0.001212 0.003818 0.035935 9.70003 5.59124 4.52997 -0.004703 -0.004068 0.047605 8.31869 3.18811 4.51634 -0.001105 -0.001345 0.026269 6.93122 5.59919 4.52272 0.008383 0.006380 0.041497 11.08913 3.19195 4.52398 -0.003274 -0.001461 0.043450 8.31232 7.99565 4.52804 -0.005029 -0.000709 0.042681 1.38322 0.79683 4.52288 -0.001286 -0.003306 0.040428 5.53901 7.99965 4.51901 0.001067 0.002600 0.032562 9.70115 0.79416 4.53271 0.002136 -0.000194 0.032193 6.95320 3.98578 6.77824 -0.013274 -0.008981 -0.019662 5.55240 1.56654 6.81639 -0.000475 -0.006767 0.017074 4.15546 3.98145 6.87972 -0.023747 0.008314 0.011319 8.31958 1.58489 6.83514 -0.000188 -0.008949 0.014936 5.55538 6.40703 6.81235 -0.011567 0.005380 0.016487 15.24559 8.79152 6.82684 -0.000512 0.000583 0.012371 13.84852 6.40401 6.82096 0.001758 0.001006 0.016484 12.47529 8.78749 6.82453 -0.001435 0.002997 0.011788 2.76387 1.56740 6.82025 -0.001556 0.000642 0.020700 12.45253 3.99003 6.82285 -0.004516 0.000036 0.017648 11.08547 1.58657 6.82784 -0.001424 0.000912 0.016400 9.70440 3.98782 6.82975 0.014501 0.002621 0.013565 9.70172 8.78209 6.82586 -0.004112 -0.001207 0.011176 8.31958 6.38949 6.83956 0.006439 0.011081 0.017431 6.93015 8.78761 6.82321 -0.000841 -0.001530 0.010362 11.08363 6.39019 6.82823 -0.003709 -0.000643 0.010475 7.26582 3.39140 9.56921 0.045631 0.101846 -0.175244 7.26252 4.92471 9.20970 0.015692 -0.106682 -0.078446 5.18090 4.15524 9.37310 -0.122165 -0.035978 -0.153965 3.80638 4.94575 9.32007 -0.078037 0.013750 0.003454 6.75979 4.22284 9.69330 -0.069105 -0.033907 -0.210648 4.20588 4.07456 9.12657 -0.089384 -0.000541 0.040905 8.50305 4.48766 11.76624 0.388995 -0.067119 0.194740 6.46756 5.72385 12.43249 -0.186211 0.125596 -0.060935 7.09316 4.46499 12.08964 0.115612 -0.001976 0.537815 ----------------------------------------------------------------------------------- total drift: 0.000307 0.000265 -0.007267 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4900441589 eV energy without entropy= -455.4913525686 energy(sigma->0) = -455.49048030 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.375 0.213 7.204 7.793 7 0.375 0.214 7.203 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.213 7.204 7.793 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.203 7.791 12 0.375 0.214 7.203 7.791 13 0.375 0.213 7.204 7.793 14 0.375 0.214 7.203 7.791 15 0.375 0.214 7.203 7.791 16 0.376 0.213 7.203 7.791 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.837 20 0.366 0.274 7.197 7.837 21 0.366 0.274 7.197 7.837 22 0.366 0.274 7.198 7.837 23 0.366 0.274 7.198 7.838 24 0.365 0.273 7.201 7.839 25 0.366 0.274 7.198 7.837 26 0.366 0.274 7.197 7.838 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.201 7.839 29 0.366 0.274 7.195 7.836 30 0.366 0.274 7.196 7.835 31 0.365 0.273 7.201 7.839 32 0.366 0.274 7.196 7.836 33 0.367 0.276 7.197 7.839 34 0.366 0.274 7.198 7.837 35 0.366 0.275 7.194 7.836 36 0.366 0.274 7.199 7.838 37 0.366 0.273 7.199 7.839 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.199 7.839 40 0.366 0.274 7.199 7.839 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.199 7.838 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.840 48 0.366 0.274 7.200 7.840 49 0.377 0.224 7.215 7.817 50 0.375 0.214 7.211 7.800 51 0.355 0.239 7.168 7.762 52 0.376 0.216 7.204 7.796 53 0.376 0.215 7.213 7.804 54 0.376 0.216 7.201 7.793 55 0.376 0.215 7.211 7.802 56 0.376 0.217 7.200 7.793 57 0.374 0.213 7.209 7.796 58 0.375 0.214 7.209 7.797 59 0.376 0.215 7.202 7.793 60 0.376 0.217 7.202 7.796 61 0.376 0.216 7.201 7.793 62 0.377 0.217 7.204 7.798 63 0.376 0.217 7.200 7.793 64 0.376 0.216 7.201 7.793 65 1.154 0.615 0.349 2.118 66 1.139 0.621 0.342 2.102 67 1.133 0.727 0.335 2.195 68 1.170 0.624 0.350 2.143 69 0.147 0.644 0.000 0.790 70 0.147 0.639 0.000 0.786 71 0.154 0.625 0.000 0.780 72 0.155 0.624 0.000 0.779 73 0.522 0.697 0.113 1.332 -------------------------------------------------- tot 29.42 21.48 462.32 513.23 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 0.000 0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 0.000 0.000 66 -0.000 0.000 -0.000 -0.000 67 -0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 0.000 0.000 0.000 0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6626.025 User time (sec): 5269.032 System time (sec): 1356.993 Elapsed time (sec): 6628.715 Maximum memory used (kb): 200916. Average memory used (kb): N/A Minor page faults: 665948 Major page faults: 7 Voluntary context switches: 3332