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 2024.10.02 08:23:38 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 6 2.77 3 2.77 32 2.78 23 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 1 2.77 6 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 17 2.77 18 2.77 21 2.77 23 2.77 41 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78 5 2.78 10 2.78 34 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 20 2.77 39 2.77 24 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.78 3 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.78 34 2.78 14 2.78 12 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 48 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 13 2.78 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 57 2.79 24 2.79 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 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 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 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 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.19 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.338- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.284 0.594 0.430- 73 0.399 0.474 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666645550 0.666675420 0.999899600 0.416662460 0.916658080 0.999898290 0.416662420 0.666675760 0.999900080 0.166654820 0.916671180 0.999882320 0.916650320 0.416659120 0.999904930 0.916636390 0.166655490 0.999883030 0.666660370 0.416660600 0.999883830 0.166648700 0.166664310 0.999903370 0.916639070 0.916700170 0.999886070 0.916641930 0.666687890 0.999903380 0.666657710 0.916671760 0.999885370 0.166652210 0.666685270 0.999903000 0.666690180 0.166653280 0.999883510 0.416675100 0.416663020 0.999902690 0.416676450 0.166654380 0.999903760 0.166654990 0.416667340 0.999894410 0.750004000 0.749953820 0.077983060 0.750006440 0.500005700 0.077979560 0.500003230 0.749979190 0.078006620 0.000088950 0.499926220 0.078045740 0.499973680 0.999982370 0.077980720 0.249928800 0.250065310 0.078036350 0.250018670 0.999994530 0.077974260 0.000076500 0.250057790 0.078013960 0.499991810 0.500014950 0.077972920 0.250014490 0.749989680 0.077976300 0.249946950 0.499943160 0.078021590 0.000047230 0.749878010 0.077993050 0.750043830 0.249950360 0.077977640 0.750004760 0.000011660 0.077977540 0.499891730 0.250026950 0.077990670 0.999979630 0.000018540 0.077970300 0.332575090 0.333071720 0.156128540 0.084163770 0.582045850 0.156330420 0.084432550 0.333469410 0.156626940 0.833587460 0.582898860 0.155710010 0.584074440 0.082935260 0.155479320 0.583994060 0.832785870 0.155625510 0.333924580 0.082368860 0.155624220 0.834011820 0.832898180 0.155446650 0.583869820 0.582520840 0.155743300 0.584517560 0.332142280 0.155262710 0.333779520 0.583256680 0.155491940 0.834161940 0.332551490 0.155473350 0.333655530 0.832765740 0.155672820 0.083466140 0.083033350 0.155454540 0.083255400 0.833197820 0.155366900 0.833849560 0.082744490 0.155839020 0.419944590 0.415135610 0.233404430 0.419662110 0.163005840 0.234526450 0.167811590 0.414676090 0.236977730 0.668155160 0.165055080 0.235225250 0.167658310 0.667472300 0.234455150 0.917536380 0.915591390 0.234989030 0.915775620 0.667071180 0.234749140 0.667902910 0.915238410 0.234894060 0.167917610 0.163124150 0.234622110 0.915521210 0.415634340 0.234759550 0.917531340 0.165321200 0.234977580 0.667983950 0.415343270 0.235055730 0.418021050 0.914679770 0.234934740 0.417915470 0.665613330 0.235350900 0.167663010 0.915284750 0.234869050 0.667186380 0.665596360 0.235021630 0.475136990 0.352790020 0.330632470 0.396413220 0.509563850 0.318369950 0.251856250 0.431337170 0.323201660 0.085982020 0.511383170 0.320824030 0.390810680 0.440709040 0.338170310 0.169123840 0.422196270 0.313827360 0.532086090 0.465152250 0.403942500 0.283932240 0.594258380 0.430327550 0.398787610 0.473898200 0.410178920 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66664555 0.66667542 0.99989960 0.41666246 0.91665808 0.99989829 0.41666242 0.66667576 0.99990008 0.16665482 0.91667118 0.99988232 0.91665032 0.41665912 0.99990493 0.91663639 0.16665549 0.99988303 0.66666037 0.41666060 0.99988383 0.16664870 0.16666431 0.99990337 0.91663907 0.91670017 0.99988607 0.91664193 0.66668789 0.99990338 0.66665771 0.91667176 0.99988537 0.16665221 0.66668527 0.99990300 0.66669018 0.16665328 0.99988351 0.41667510 0.41666302 0.99990269 0.41667645 0.16665438 0.99990376 0.16665499 0.41666734 0.99989441 0.75000400 0.74995382 0.07798306 0.75000644 0.50000570 0.07797956 0.50000323 0.74997919 0.07800662 0.00008895 0.49992622 0.07804574 0.49997368 0.99998237 0.07798072 0.24992880 0.25006531 0.07803635 0.25001867 0.99999453 0.07797426 0.00007650 0.25005779 0.07801396 0.49999181 0.50001495 0.07797292 0.25001449 0.74998968 0.07797630 0.24994695 0.49994316 0.07802159 0.00004723 0.74987801 0.07799305 0.75004383 0.24995036 0.07797764 0.75000476 0.00001166 0.07797754 0.49989173 0.25002695 0.07799067 0.99997963 0.00001854 0.07797030 0.33257509 0.33307172 0.15612854 0.08416377 0.58204585 0.15633042 0.08443255 0.33346941 0.15662694 0.83358746 0.58289886 0.15571001 0.58407444 0.08293526 0.15547932 0.58399406 0.83278587 0.15562551 0.33392458 0.08236886 0.15562422 0.83401182 0.83289818 0.15544665 0.58386982 0.58252084 0.15574330 0.58451756 0.33214228 0.15526271 0.33377952 0.58325668 0.15549194 0.83416194 0.33255149 0.15547335 0.33365553 0.83276574 0.15567282 0.08346614 0.08303335 0.15545454 0.08325540 0.83319782 0.15536690 0.83384956 0.08274449 0.15583902 0.41994459 0.41513561 0.23340443 0.41966211 0.16300584 0.23452645 0.16781159 0.41467609 0.23697773 0.66815516 0.16505508 0.23522525 0.16765831 0.66747230 0.23445515 0.91753638 0.91559139 0.23498903 0.91577562 0.66707118 0.23474914 0.66790291 0.91523841 0.23489406 0.16791761 0.16312415 0.23462211 0.91552121 0.41563434 0.23475955 0.91753134 0.16532120 0.23497758 0.66798395 0.41534327 0.23505573 0.41802105 0.91467977 0.23493474 0.41791547 0.66561333 0.23535090 0.16766301 0.91528475 0.23486905 0.66718638 0.66559636 0.23502163 0.47513699 0.35279002 0.33063247 0.39641322 0.50956385 0.31836995 0.25185625 0.43133717 0.32320166 0.08598202 0.51138317 0.32082403 0.39081068 0.44070904 0.33817031 0.16912384 0.42219627 0.31382736 0.53208609 0.46515225 0.40394250 0.28393224 0.59425838 0.43032755 0.39878761 0.47389820 0.41017892 position of ions in cartesian coordinates (Angst): 11.08671439 6.40110874 29.04949316 9.70094325 8.80132651 29.04945510 8.31517832 6.40111200 29.04950710 6.92920617 8.80145229 29.04899113 12.47253942 4.00056797 29.04964801 11.08650236 1.60014886 29.04901176 9.70093405 4.00058218 29.04903500 2.77151274 1.60023355 29.04960269 15.24436724 8.80173064 29.04910008 13.85846838 6.40122847 29.04960298 12.47269142 8.80145786 29.04907974 5.54339284 6.40120331 29.04959194 8.31536147 1.60012764 29.04902570 6.92938578 4.00060542 29.04958293 5.54349035 1.60013820 29.04961402 4.15746177 4.00064690 29.04934238 12.47255084 7.20070938 2.26559583 11.08700298 4.80082325 2.26549415 9.70095794 7.20095297 2.26628031 2.77230218 4.80006012 2.26741684 11.08651045 9.60136776 2.26552785 4.15716015 2.40101134 2.26714404 8.31535166 9.60148452 2.26534017 1.38703100 2.40093913 2.26649355 8.31516706 4.80091206 2.26530124 6.92941593 7.20105369 2.26539944 5.54254674 4.80022277 2.26671522 4.15743488 7.19998149 2.26588607 9.70124825 2.39990764 2.26543837 8.31529240 0.00011195 2.26543546 6.92826151 2.40064302 2.26581692 11.08677693 0.00017801 2.26522512 5.53359318 3.19800046 4.53591036 4.15965736 5.58853479 4.54177546 2.78466624 3.20181889 4.55039008 12.47317148 5.59672499 4.52375105 6.93532237 0.79630597 4.51704895 11.09119056 7.99602438 4.52129613 4.15879608 0.79086766 4.52125865 13.86373505 7.99710273 4.51609981 9.70248145 5.59309542 4.52471821 8.32170185 3.18907640 4.51075591 6.93383439 5.60016062 4.51741560 11.09175256 3.19300545 4.51687551 8.31560073 7.99583110 4.52267060 1.38567197 0.79724779 4.51632904 5.54183474 7.99997973 4.51378288 9.70349662 0.79447429 4.52749911 6.95716716 3.98593994 6.78096120 5.55636657 1.56510661 6.81355859 4.15924648 3.98152784 6.88477418 8.32274402 1.58478246 6.83386041 5.55891023 6.40876001 6.81148715 15.24816916 8.79108464 6.82699765 13.85098844 6.40490864 6.82002827 12.47855112 8.78769549 6.82423854 2.76595632 1.56624257 6.81633774 12.45434027 3.99072851 6.82033070 11.08902801 1.58733763 6.82666500 9.70830589 3.98793379 6.82893545 9.70503914 8.78233169 6.82542039 8.32318123 6.39091104 6.83751085 6.93269826 8.78814043 6.82351194 11.08672880 6.39074810 6.82794476 7.22347012 3.38732644 9.60567008 7.21973544 4.89259618 9.24941433 5.18340109 4.14149981 9.38978715 3.78810109 4.91006445 9.32071126 6.77592745 4.23148417 9.82466250 4.21548301 4.05373312 9.11744114 8.47773350 4.46617656 11.73550313 6.44216996 5.70579385 12.50205243 7.04834932 4.55015112 11.91668617 -------------------------------------------------------------------------------------------------------- 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 4763 (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) : 0.4223527E+04 (-0.2538758E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.111463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793386 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400444.92808864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48005758 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00082283 eigenvalues EBANDS = 2457.55765739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.52723008 eV energy without entropy = 4223.52640725 energy(sigma->0) = 4223.52695580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4327794E+04 (-0.3929302E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.111463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793386 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400444.92808864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48005758 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00163786 eigenvalues EBANDS = -1870.23371012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.26659812 eV energy without entropy = -104.26496026 energy(sigma->0) = -104.26605217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3218620E+03 (-0.3013402E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.111463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793386 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400444.92808864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48005758 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01379955 eigenvalues EBANDS = -2192.11116946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.12862005 eV energy without entropy = -426.14241960 energy(sigma->0) = -426.13321990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.8466131E+01 (-0.8350933E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.111463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793386 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400444.92808864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48005758 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01217254 eigenvalues EBANDS = -2200.57567315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.59475075 eV energy without entropy = -434.60692330 energy(sigma->0) = -434.59880827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2843686E+00 (-0.2836122E+00) number of electron 674.0000014 magnetization 69.8422449 augmentation part 188.5915469 magnetization 54.1134750 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14406.111463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10177E+02 rms(broyden)= 0.10177E+02 rms(prec ) = 0.10244E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793386 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400444.92808864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48005758 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01206970 eigenvalues EBANDS = -2200.85993892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87911937 eV energy without entropy = -434.89118907 energy(sigma->0) = -434.88314260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9697 total energy-change (2. order) : 0.5226583E+02 (-0.1082852E+02) number of electron 674.0000015 magnetization 66.7619099 augmentation part 198.9948725 magnetization 49.2529392 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.524988 electrons x Angstroem Tr[quadrupol] -14394.426714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008063 eV added-field ion interaction 9.510288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70403E+01 rms(broyden)= 0.70399E+01 rms(prec ) = 0.74127E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9778 0.9778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.15440708 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399664.15377478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.99203689 PAW double counting = 52253.17498041 -50544.99238371 entropy T*S EENTRO = 0.00588737 eigenvalues EBANDS = -2855.71136401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61328739 eV energy without entropy = -382.61917476 energy(sigma->0) = -382.61524985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11013 total energy-change (2. order) :-0.3507512E+03 (-0.3641661E+02) number of electron 674.0000014 magnetization 65.0939998 augmentation part 183.4549541 magnetization 45.2347536 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.734756 electrons x Angstroem Tr[quadrupol] -14411.802638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.962117 eV added-field ion interaction -120.996789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13872E+02 rms(broyden)= 0.13872E+02 rms(prec ) = 0.18242E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6796 1.1706 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1231.69327658 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400479.25195951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.13373054 PAW double counting = 56895.90488655 -55227.29198810 entropy T*S EENTRO = 0.00044195 eigenvalues EBANDS = -2208.46979021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -733.36447884 eV energy without entropy = -733.36492079 energy(sigma->0) = -733.36462616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) : 0.2245484E+03 (-0.1187751E+02) number of electron 674.0000015 magnetization 62.6761278 augmentation part 197.0322964 magnetization 49.4196593 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 3.099028 electrons x Angstroem Tr[quadrupol] -14408.713409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.280963 eV added-field ion interaction 83.878538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91643E+01 rms(broyden)= 0.91640E+01 rms(prec ) = 0.10623E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6733 1.4910 0.3683 0.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.24975693 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400114.15323196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.47657440 PAW double counting = 59081.50090861 -57439.33855186 entropy T*S EENTRO = -0.02133107 eigenvalues EBANDS = -2528.44708191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -508.81603350 eV energy without entropy = -508.79470243 energy(sigma->0) = -508.80892314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) : 0.1077617E+03 (-0.6603331E+01) number of electron 674.0000015 magnetization 60.5731656 augmentation part 201.7357119 magnetization 47.9714580 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.546329 electrons x Angstroem Tr[quadrupol] -14387.477184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008732 eV added-field ion interaction 9.896881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49811E+01 rms(broyden)= 0.49808E+01 rms(prec ) = 0.61669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7140 1.7453 0.4915 0.4915 0.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.54033072 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399511.91315985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.48536654 PAW double counting = 61471.73685190 -59855.05676812 entropy T*S EENTRO = 0.01661513 eigenvalues EBANDS = -2926.78049294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.05433328 eV energy without entropy = -401.07094840 energy(sigma->0) = -401.05987165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.9906258E+01 (-0.4011332E+01) number of electron 674.0000015 magnetization 58.9931526 augmentation part 200.4450987 magnetization 43.9333243 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.370248 electrons x Angstroem Tr[quadrupol] -14402.637981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.054928 eV added-field ion interaction -32.998950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43353E+01 rms(broyden)= 0.43349E+01 rms(prec ) = 0.60301E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6901 1.9161 0.6343 0.3838 0.3838 0.1325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.59830356 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399920.17544309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.84085756 PAW double counting = 61782.25507604 -60157.26531614 entropy T*S EENTRO = -0.00444240 eigenvalues EBANDS = -2476.31403450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.14807561 eV energy without entropy = -391.14363321 energy(sigma->0) = -391.14659481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.9331650E-01 (-0.2249723E+01) number of electron 674.0000016 magnetization 56.7870546 augmentation part 200.2371264 magnetization 41.3690419 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.404213 electrons x Angstroem Tr[quadrupol] -14412.958413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004780 eV added-field ion interaction 13.352487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46211E+01 rms(broyden)= 0.46207E+01 rms(prec ) = 0.61051E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 2.2674 0.7727 0.4232 0.4232 0.1383 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.99988902 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400145.95052036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35679721 PAW double counting = 62230.77818684 -60606.40907820 entropy T*S EENTRO = -0.00948380 eigenvalues EBANDS = -2298.73747317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.05475911 eV energy without entropy = -391.04527531 energy(sigma->0) = -391.05159784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9921 total energy-change (2. order) : 0.1378518E+02 (-0.6593847E+00) number of electron 674.0000015 magnetization 56.1801567 augmentation part 200.4161142 magnetization 41.5857012 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.773464 electrons x Angstroem Tr[quadrupol] -14407.149392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017502 eV added-field ion interaction 30.165507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28865E+01 rms(broyden)= 0.28864E+01 rms(prec ) = 0.35443E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6500 2.0586 0.7161 0.7161 0.3544 0.3544 0.1358 0.2148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.80018732 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400027.70557689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.98356328 PAW double counting = 63184.69537312 -61570.61740303 entropy T*S EENTRO = -0.00230121 eigenvalues EBANDS = -2408.34034090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.26957496 eV energy without entropy = -377.26727376 energy(sigma->0) = -377.26880789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10088 total energy-change (2. order) : 0.2689787E+01 (-0.2621284E+00) number of electron 674.0000015 magnetization 55.5408093 augmentation part 200.8865237 magnetization 39.7218952 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.800781 electrons x Angstroem Tr[quadrupol] -14403.495332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018760 eV added-field ion interaction 21.673990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23846E+01 rms(broyden)= 0.23845E+01 rms(prec ) = 0.30599E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6003 2.0456 0.6800 0.6800 0.3920 0.3920 0.2913 0.1368 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.30741266 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399944.30403097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90444056 PAW double counting = 62747.43001538 -61129.50747747 entropy T*S EENTRO = -0.00584950 eigenvalues EBANDS = -2485.32122157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.57978757 eV energy without entropy = -374.57393807 energy(sigma->0) = -374.57783773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) : 0.1045544E+00 (-0.1402929E+00) number of electron 674.0000015 magnetization 54.2288672 augmentation part 200.9818109 magnetization 38.4599474 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.769775 electrons x Angstroem Tr[quadrupol] -14400.649025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017335 eV added-field ion interaction 20.834787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15312E+01 rms(broyden)= 0.15311E+01 rms(prec ) = 0.18167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5909 2.1025 0.6815 0.6815 0.5476 0.3663 0.3663 0.1363 0.2067 0.2289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.46963407 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399881.10347890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.63594387 PAW double counting = 62661.78583209 -61042.99439323 entropy T*S EENTRO = -0.01085891 eigenvalues EBANDS = -2546.17483553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.47523319 eV energy without entropy = -374.46437428 energy(sigma->0) = -374.47161355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) :-0.3141106E+01 (-0.1201529E+00) number of electron 674.0000015 magnetization 51.9353583 augmentation part 201.0465064 magnetization 36.1165745 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.748772 electrons x Angstroem Tr[quadrupol] -14397.750724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016402 eV added-field ion interaction 26.968468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12056E+01 rms(broyden)= 0.12055E+01 rms(prec ) = 0.13184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6216 2.1276 0.8111 0.8111 0.5856 0.5856 0.3770 0.3770 0.1364 0.1977 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.60424753 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399820.55961661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.40463794 PAW double counting = 62838.87550728 -61221.94795630 entropy T*S EENTRO = -0.00568983 eigenvalues EBANDS = -2610.90439232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.61633896 eV energy without entropy = -377.61064913 energy(sigma->0) = -377.61444235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10743 total energy-change (2. order) :-0.6536257E+01 (-0.1325042E+00) number of electron 674.0000015 magnetization 49.9660708 augmentation part 200.8178673 magnetization 35.4128030 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.760598 electrons x Angstroem Tr[quadrupol] -14396.724473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016924 eV added-field ion interaction 22.855745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17691E+01 rms(broyden)= 0.17691E+01 rms(prec ) = 0.21874E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6295 1.9622 0.9524 0.9524 0.7307 0.7307 0.3560 0.3560 0.3420 0.1364 0.2175 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.49100289 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399829.95117652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.06637782 PAW double counting = 62917.23663859 -61300.47290770 entropy T*S EENTRO = -0.02193396 eigenvalues EBANDS = -2600.41752078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15259631 eV energy without entropy = -384.13066235 energy(sigma->0) = -384.14528499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10549 total energy-change (2. order) :-0.1733499E+01 (-0.9763781E-01) number of electron 674.0000015 magnetization 47.8710670 augmentation part 200.5073990 magnetization 32.6408822 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.599853 electrons x Angstroem Tr[quadrupol] -14398.447800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010527 eV added-field ion interaction 19.815120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14645E+01 rms(broyden)= 0.14645E+01 rms(prec ) = 0.18879E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6541 1.7438 1.7438 0.7043 0.7043 0.8296 0.6440 0.3584 0.3584 0.1364 0.2381 0.1974 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.45677559 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399890.11742213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.34658330 PAW double counting = 62757.59699903 -61138.15211754 entropy T*S EENTRO = -0.01052671 eigenvalues EBANDS = -2540.92331037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.88609547 eV energy without entropy = -385.87556877 energy(sigma->0) = -385.88258657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10838 total energy-change (2. order) :-0.2950822E+01 (-0.9924869E-01) number of electron 674.0000015 magnetization 44.4438111 augmentation part 200.2505300 magnetization 29.4541229 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.524250 electrons x Angstroem Tr[quadrupol] -14400.496459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008040 eV added-field ion interaction 18.881882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10611E+01 rms(broyden)= 0.10611E+01 rms(prec ) = 0.13357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6893 2.0428 2.0428 1.0024 0.7011 0.7011 0.6697 0.3638 0.3638 0.3206 0.1364 0.2312 0.2025 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.52602351 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399946.38991066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.90257571 PAW double counting = 62707.24681569 -61086.59612059 entropy T*S EENTRO = -0.01044449 eigenvalues EBANDS = -2485.43277962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.83691709 eV energy without entropy = -388.82647260 energy(sigma->0) = -388.83343559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11545 total energy-change (2. order) :-0.4921153E+01 (-0.1590419E+00) number of electron 674.0000015 magnetization 41.6737336 augmentation part 200.1962370 magnetization 27.7663766 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.527740 electrons x Angstroem Tr[quadrupol] -14401.827552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008148 eV added-field ion interaction 19.007556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68685E+00 rms(broyden)= 0.68683E+00 rms(prec ) = 0.78166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7059 2.1816 2.1816 1.0717 0.7237 0.7237 0.7367 0.3683 0.3683 0.4320 0.3433 0.1364 0.2279 0.2020 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.65159010 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399972.88445605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.21855160 PAW double counting = 62676.58597101 -61055.83493477 entropy T*S EENTRO = -0.01271877 eigenvalues EBANDS = -2460.39899690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.75807043 eV energy without entropy = -393.74535165 energy(sigma->0) = -393.75383084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11004 total energy-change (2. order) :-0.3330360E+01 (-0.8001335E-01) number of electron 674.0000015 magnetization 38.8810876 augmentation part 200.3448227 magnetization 26.0635555 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.598142 electrons x Angstroem Tr[quadrupol] -14401.693726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010467 eV added-field ion interaction 26.897112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65349E+00 rms(broyden)= 0.65348E+00 rms(prec ) = 0.72283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7082 2.5140 2.0012 0.9668 0.9668 0.7634 0.7634 0.4373 0.4373 0.3633 0.3633 0.2977 0.1364 0.2256 0.2019 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.53882779 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399951.57811388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.80481991 PAW double counting = 62658.02169602 -61037.85360095 entropy T*S EENTRO = -0.01877637 eigenvalues EBANDS = -2489.92020582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.08842995 eV energy without entropy = -397.06965358 energy(sigma->0) = -397.08217116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.2414045E+01 (-0.7774735E-01) number of electron 674.0000015 magnetization 36.2189136 augmentation part 200.4444820 magnetization 24.5756112 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.642886 electrons x Angstroem Tr[quadrupol] -14401.193688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012091 eV added-field ion interaction 26.991030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66128E+00 rms(broyden)= 0.66127E+00 rms(prec ) = 0.73509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7208 2.7360 2.0052 0.9908 0.9908 0.7983 0.7983 0.5808 0.5808 0.3627 0.3627 0.3343 0.1364 0.1847 0.2018 0.2302 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.63112115 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399933.68831874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.28734487 PAW double counting = 62623.89959609 -61003.95735188 entropy T*S EENTRO = -0.01775910 eigenvalues EBANDS = -2508.57403080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.50247506 eV energy without entropy = -399.48471596 energy(sigma->0) = -399.49655536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11393 total energy-change (2. order) :-0.2205325E+01 (-0.6575313E-01) number of electron 674.0000015 magnetization 31.4976958 augmentation part 200.4148103 magnetization 20.8780218 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.647927 electrons x Angstroem Tr[quadrupol] -14401.176303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012281 eV added-field ion interaction 27.202649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66109E+00 rms(broyden)= 0.66109E+00 rms(prec ) = 0.74395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7898 3.4155 2.1866 1.2754 1.2754 0.7250 0.7250 0.7205 0.7205 0.3646 0.3646 0.4046 0.2957 0.1364 0.2305 0.1841 0.2007 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.84254992 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399929.82256081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.84650874 PAW double counting = 62575.91567850 -60955.73903141 entropy T*S EENTRO = -0.01295445 eigenvalues EBANDS = -2513.65491409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.70780024 eV energy without entropy = -401.69484579 energy(sigma->0) = -401.70348209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12423 total energy-change (2. order) :-0.3587593E+01 (-0.1485826E+00) number of electron 674.0000015 magnetization 26.4480897 augmentation part 200.2424892 magnetization 17.5601208 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.579606 electrons x Angstroem Tr[quadrupol] -14401.750164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009828 eV added-field ion interaction 24.334255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67937E+00 rms(broyden)= 0.67937E+00 rms(prec ) = 0.79686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8902 5.1054 2.2688 1.4215 1.4215 0.7306 0.7306 0.7447 0.7447 0.5267 0.3646 0.3646 0.3550 0.1364 0.3016 0.2265 0.1845 0.2020 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.97660880 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399941.20964002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.39577532 PAW double counting = 62469.12660996 -60848.11972866 entropy T*S EENTRO = -0.01951342 eigenvalues EBANDS = -2501.36242855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.29539321 eV energy without entropy = -405.27587979 energy(sigma->0) = -405.28888873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12637 total energy-change (2. order) :-0.3020574E+01 (-0.1402854E+00) number of electron 674.0000015 magnetization 22.0940505 augmentation part 200.0776747 magnetization 15.5468595 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.455473 electrons x Angstroem Tr[quadrupol] -14403.291616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006069 eV added-field ion interaction 16.404741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65653E+00 rms(broyden)= 0.65652E+00 rms(prec ) = 0.73440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9139 5.9401 2.3511 1.4858 1.4858 0.7366 0.7366 0.7759 0.7759 0.5210 0.3644 0.3644 0.3591 0.3141 0.1364 0.2210 0.2210 0.2009 0.1836 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.05085392 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399969.73193923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.13836116 PAW double counting = 62357.49339674 -60735.88606922 entropy T*S EENTRO = -0.02408173 eigenvalues EBANDS = -2466.27341260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31596762 eV energy without entropy = -408.29188589 energy(sigma->0) = -408.30794037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11893 total energy-change (2. order) :-0.2086001E+01 (-0.7379863E-01) number of electron 674.0000015 magnetization 22.1762910 augmentation part 199.9793445 magnetization 17.6217593 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.301397 electrons x Angstroem Tr[quadrupol] -14405.098995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002658 eV added-field ion interaction 9.956131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57367E+00 rms(broyden)= 0.57366E+00 rms(prec ) = 0.60469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8701 5.9034 2.3398 1.4768 1.4768 0.7365 0.7365 0.7728 0.7728 0.5302 0.3644 0.3644 0.3649 0.3132 0.1364 0.2276 0.2276 0.2014 0.1841 0.1905 0.0819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.60565525 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399998.07128260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.39983231 PAW double counting = 62255.92200133 -60633.78745120 entropy T*S EENTRO = -0.02059549 eigenvalues EBANDS = -2432.36705147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40196851 eV energy without entropy = -410.38137303 energy(sigma->0) = -410.39510335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10628 total energy-change (2. order) :-0.2134114E+00 (-0.2329200E-02) number of electron 674.0000015 magnetization 22.1140056 augmentation part 199.9794316 magnetization 17.5257496 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.305072 electrons x Angstroem Tr[quadrupol] -14405.042684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002723 eV added-field ion interaction 10.077524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57305E+00 rms(broyden)= 0.57305E+00 rms(prec ) = 0.60479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8388 5.9192 2.3338 1.4805 1.4805 0.7361 0.7361 0.7708 0.7708 0.5309 0.3644 0.3644 0.3660 0.3120 0.1364 0.2299 0.2299 0.2015 0.1842 0.1908 0.1382 0.1382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.72698332 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399997.48432543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.17934874 PAW double counting = 62257.44550545 -60635.33180764 entropy T*S EENTRO = -0.02098443 eigenvalues EBANDS = -2433.04702324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61537988 eV energy without entropy = -410.59439545 energy(sigma->0) = -410.60838507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11268 total energy-change (2. order) :-0.1324482E-01 (-0.6543219E-03) number of electron 674.0000015 magnetization 21.8335103 augmentation part 199.9763354 magnetization 17.2597823 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.301017 electrons x Angstroem Tr[quadrupol] -14405.032812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002651 eV added-field ion interaction 9.943571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57595E+00 rms(broyden)= 0.57595E+00 rms(prec ) = 0.61128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8456 6.0244 2.3089 1.4818 1.4818 0.7352 0.7352 0.7713 0.7713 0.4791 0.4791 0.5353 0.3645 0.3645 0.3737 0.3149 0.1364 0.2340 0.2340 0.1847 0.1982 0.1982 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.59310194 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399997.50457243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.17864904 PAW double counting = 62261.23433209 -60639.12919057 entropy T*S EENTRO = -0.02063443 eigenvalues EBANDS = -2432.89723370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62862470 eV energy without entropy = -410.60799027 energy(sigma->0) = -410.62174656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) : 0.5507666E-01 (-0.1138071E-02) number of electron 674.0000015 magnetization 20.7883210 augmentation part 199.9777211 magnetization 16.2784645 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.297972 electrons x Angstroem Tr[quadrupol] -14404.936053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002597 eV added-field ion interaction 9.842994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56822E+00 rms(broyden)= 0.56822E+00 rms(prec ) = 0.60726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8447 6.1437 2.2811 1.4866 1.4866 0.7323 0.7323 0.7347 0.7347 0.7780 0.7780 0.5258 0.3645 0.3645 0.3783 0.3204 0.1364 0.2323 0.2323 0.1840 0.2006 0.1912 0.2048 0.2048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.49257851 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399995.63970518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.25133833 PAW double counting = 62284.64364656 -60662.64061068 entropy T*S EENTRO = -0.01996381 eigenvalues EBANDS = -2434.57775513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.57354804 eV energy without entropy = -410.55358424 energy(sigma->0) = -410.56689344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12032 total energy-change (2. order) :-0.2311097E+00 (-0.3581922E-02) number of electron 674.0000015 magnetization 19.9583877 augmentation part 199.9689477 magnetization 15.8504915 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.263130 electrons x Angstroem Tr[quadrupol] -14405.156149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002026 eV added-field ion interaction 8.692046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54752E+00 rms(broyden)= 0.54752E+00 rms(prec ) = 0.58439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8559 6.2786 2.2589 1.4927 1.4927 1.0195 1.0195 0.7351 0.7351 0.7754 0.7754 0.5316 0.3644 0.3644 0.3748 0.3275 0.3275 0.3083 0.1364 0.2469 0.2280 0.2017 0.1843 0.1909 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.34220282 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399997.70718675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.06272259 PAW double counting = 62303.19402786 -60681.24955565 entropy T*S EENTRO = -0.01707008 eigenvalues EBANDS = -2431.34672189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.80465774 eV energy without entropy = -410.78758767 energy(sigma->0) = -410.79896772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11373 total energy-change (2. order) :-0.1647533E+00 (-0.1644463E-02) number of electron 674.0000015 magnetization 16.2939297 augmentation part 199.9594341 magnetization 12.5053985 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.236697 electrons x Angstroem Tr[quadrupol] -14405.343467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001639 eV added-field ion interaction 7.818879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54079E+00 rms(broyden)= 0.54079E+00 rms(prec ) = 0.57768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9025 6.9122 2.2690 1.5047 1.5047 1.3826 1.3826 0.7364 0.7364 0.7519 0.7519 0.5730 0.5040 0.5040 0.3645 0.3645 0.3772 0.3132 0.1364 0.2635 0.2527 0.2269 0.2018 0.1844 0.1910 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.46942177 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399999.32150085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92467359 PAW double counting = 62310.12298767 -60688.18289959 entropy T*S EENTRO = -0.01469974 eigenvalues EBANDS = -2428.88431724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96941104 eV energy without entropy = -410.95471130 energy(sigma->0) = -410.96451113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15044 total energy-change (2. order) :-0.5619439E+00 (-0.1752274E-01) number of electron 674.0000015 magnetization 9.8304197 augmentation part 199.9488418 magnetization 7.1959041 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.140783 electrons x Angstroem Tr[quadrupol] -14406.180584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000580 eV added-field ion interaction 4.650530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52087E+00 rms(broyden)= 0.52087E+00 rms(prec ) = 0.55581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 9.4843 2.2788 1.6221 1.6221 1.4963 1.4963 0.7618 0.7618 0.7118 0.7118 0.6914 0.6859 0.6859 0.3645 0.3645 0.3916 0.3631 0.1364 0.2840 0.2840 0.2423 0.2273 0.2018 0.1844 0.1909 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.30213208 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400005.54394792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46488957 PAW double counting = 62298.22038445 -60676.17898477 entropy T*S EENTRO = 0.00123118 eigenvalues EBANDS = -2419.71398288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.53135494 eV energy without entropy = -411.53258612 energy(sigma->0) = -411.53176533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16258 total energy-change (2. order) :-0.1297742E+01 (-0.3382104E-01) number of electron 674.0000015 magnetization 6.0126077 augmentation part 199.9600319 magnetization 4.4610794 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.012361 electrons x Angstroem Tr[quadrupol] -14408.022407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.297685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52605E+00 rms(broyden)= 0.52604E+00 rms(prec ) = 0.55694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0936 12.1248 2.1551 1.6084 1.6084 1.4643 1.4643 0.8824 0.8824 0.7395 0.7395 0.7080 0.7080 0.6835 0.3646 0.3646 0.4688 0.3891 0.1364 0.3075 0.3047 0.2469 0.2273 0.2019 0.1844 0.1910 0.1980 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35449198 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400022.84356789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.31394704 PAW double counting = 62239.48004251 -60617.29599269 entropy T*S EENTRO = 0.00800801 eigenvalues EBANDS = -2397.76294964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.82909733 eV energy without entropy = -412.83710534 energy(sigma->0) = -412.83176667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15828 total energy-change (2. order) :-0.9238832E+00 (-0.1528364E-01) number of electron 674.0000015 magnetization 5.8702421 augmentation part 199.9661836 magnetization 5.0358025 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.115904 electrons x Angstroem Tr[quadrupol] -14409.877213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction -2.445444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43738E+00 rms(broyden)= 0.43737E+00 rms(prec ) = 0.47338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 13.5012 2.0158 1.7149 1.7149 1.5602 1.5602 0.9351 0.9351 0.7388 0.7388 0.7297 0.7297 0.5607 0.5607 0.5275 0.3645 0.3645 0.3719 0.3012 0.1364 0.2707 0.2502 0.2273 0.2018 0.1910 0.1844 0.1734 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.20634487 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400043.69861801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38683141 PAW double counting = 62182.74783123 -60560.68510231 entropy T*S EENTRO = 0.00264385 eigenvalues EBANDS = -2374.62983494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.75298056 eV energy without entropy = -413.75562441 energy(sigma->0) = -413.75386184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14654 total energy-change (2. order) :-0.5780471E+00 (-0.7691886E-02) number of electron 674.0000015 magnetization 3.3907538 augmentation part 199.9325561 magnetization 2.5504070 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.165233 electrons x Angstroem Tr[quadrupol] -14410.719873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000799 eV added-field ion interaction -3.486221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34801E+00 rms(broyden)= 0.34800E+00 rms(prec ) = 0.39504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2486 16.8591 1.9663 1.8638 1.8638 1.6141 1.6141 1.0811 1.0811 0.7398 0.7398 0.7277 0.7277 0.6138 0.6138 0.5706 0.3645 0.3645 0.3743 0.3360 0.1364 0.2941 0.2714 0.2460 0.2273 0.2018 0.1844 0.1909 0.1725 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16516239 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400054.81486137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76973240 PAW double counting = 62198.25693140 -60576.54390995 entropy T*S EENTRO = 0.00617643 eigenvalues EBANDS = -2362.08718234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33102768 eV energy without entropy = -414.33720411 energy(sigma->0) = -414.33308649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14327 total energy-change (2. order) :-0.5534993E+00 (-0.6214518E-02) number of electron 674.0000015 magnetization 0.9029808 augmentation part 199.9626227 magnetization 0.5335390 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.263581 electrons x Angstroem Tr[quadrupol] -14411.781237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002032 eV added-field ion interaction -5.561261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33561E+00 rms(broyden)= 0.33561E+00 rms(prec ) = 0.39062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 20.2586 1.9716 1.8748 1.8748 1.6766 1.6766 1.2253 1.2253 0.7425 0.7425 0.7498 0.7498 0.6603 0.6603 0.6178 0.3645 0.3645 0.4513 0.3841 0.1364 0.2981 0.2981 0.2579 0.2487 0.2273 0.2018 0.1844 0.1909 0.1726 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.08888842 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400056.45754979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03359773 PAW double counting = 62191.19137451 -60569.82629367 entropy T*S EENTRO = 0.00551151 eigenvalues EBANDS = -2357.83697900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88452696 eV energy without entropy = -414.89003847 energy(sigma->0) = -414.88636413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14296 total energy-change (2. order) :-0.4042183E+00 (-0.6161877E-02) number of electron 674.0000015 magnetization 0.3201090 augmentation part 200.0149153 magnetization 0.4936476 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.324016 electrons x Angstroem Tr[quadrupol] -14412.044008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003071 eV added-field ion interaction -17.470486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35475E+00 rms(broyden)= 0.35475E+00 rms(prec ) = 0.41991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 21.3937 2.0224 2.0224 1.7023 1.7023 1.8011 1.3039 1.3039 0.7423 0.7423 0.7438 0.7438 0.7031 0.7031 0.6420 0.4749 0.3645 0.3645 0.3835 0.3097 0.3005 0.1364 0.2660 0.2480 0.2274 0.2018 0.2130 0.1844 0.1909 0.1724 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.17862473 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400049.23538677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41097396 PAW double counting = 62180.29012797 -60559.20655289 entropy T*S EENTRO = 0.00663906 eigenvalues EBANDS = -2352.65009473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28874531 eV energy without entropy = -415.29538437 energy(sigma->0) = -415.29095833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12343 total energy-change (2. order) :-0.3200352E+00 (-0.2175032E-02) number of electron 674.0000015 magnetization 0.7818314 augmentation part 200.0344254 magnetization 1.0708967 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.322682 electrons x Angstroem Tr[quadrupol] -14412.174823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003046 eV added-field ion interaction -12.584756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30298E+00 rms(broyden)= 0.30298E+00 rms(prec ) = 0.36502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 21.5294 2.2611 2.2611 1.7005 1.7005 1.6004 1.3850 1.3850 0.7412 0.7412 0.7187 0.7187 0.7515 0.7515 0.6562 0.3645 0.3645 0.4418 0.4418 0.3755 0.1364 0.3060 0.2947 0.2598 0.2492 0.2273 0.2018 0.1910 0.1844 0.1738 0.1738 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.06437960 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400039.41883667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95283336 PAW double counting = 62191.12648944 -60570.24908447 entropy T*S EENTRO = 0.00587044 eigenvalues EBANDS = -2367.00735559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60878054 eV energy without entropy = -415.61465098 energy(sigma->0) = -415.61073735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11698 total energy-change (2. order) :-0.3652644E+00 (-0.1523221E-02) number of electron 674.0000015 magnetization 1.1851546 augmentation part 200.0374283 magnetization 1.3517808 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.280416 electrons x Angstroem Tr[quadrupol] -14411.677587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002300 eV added-field ion interaction -8.426428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23627E+00 rms(broyden)= 0.23627E+00 rms(prec ) = 0.28570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 22.0162 2.4987 2.4987 1.6725 1.6725 1.4719 1.4719 1.4367 0.7395 0.7395 0.8477 0.8477 0.7217 0.7217 0.6052 0.5506 0.5506 0.3645 0.3645 0.3775 0.3581 0.1364 0.3005 0.2842 0.2585 0.2482 0.2273 0.2018 0.1844 0.1910 0.1724 0.1700 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22345303 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400024.30025176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48226930 PAW double counting = 62214.56848850 -60593.87790154 entropy T*S EENTRO = 0.00536230 eigenvalues EBANDS = -2385.99238807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97404489 eV energy without entropy = -415.97940719 energy(sigma->0) = -415.97583232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.2529173E+00 (-0.1240647E-02) number of electron 674.0000015 magnetization 1.2061681 augmentation part 200.0522777 magnetization 1.2622600 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.218537 electrons x Angstroem Tr[quadrupol] -14410.653232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001397 eV added-field ion interaction -11.783209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19623E+00 rms(broyden)= 0.19623E+00 rms(prec ) = 0.23728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 22.5084 2.5352 2.5352 1.6715 1.6715 1.4879 1.4879 1.4244 0.9314 0.9314 0.7395 0.7395 0.7140 0.7140 0.5826 0.5826 0.5834 0.3645 0.3645 0.3886 0.3886 0.1364 0.3019 0.2909 0.2909 0.2571 0.2470 0.2273 0.2018 0.1844 0.1910 0.1724 0.1700 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.86757592 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -400003.87656046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12855308 PAW double counting = 62233.23433427 -60612.67922558 entropy T*S EENTRO = 0.00409992 eigenvalues EBANDS = -2402.82266268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22696218 eV energy without entropy = -416.23106210 energy(sigma->0) = -416.22832882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.8583131E-01 (-0.6067064E-03) number of electron 674.0000015 magnetization 1.1605640 augmentation part 200.0726330 magnetization 1.1900869 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.177387 electrons x Angstroem Tr[quadrupol] -14410.192255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000921 eV added-field ion interaction -6.918190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17175E+00 rms(broyden)= 0.17175E+00 rms(prec ) = 0.20775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 22.7675 2.5050 2.5050 1.6759 1.6759 1.5417 1.4764 1.4764 1.0317 1.0317 0.7411 0.7411 0.7256 0.7256 0.6512 0.6512 0.5736 0.3645 0.3645 0.4653 0.3834 0.3762 0.1364 0.2984 0.2959 0.2604 0.2466 0.2273 0.2377 0.2018 0.1910 0.1844 0.1724 0.1698 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.73307147 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399986.42928941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.95886544 PAW double counting = 62235.41593119 -60614.89605492 entropy T*S EENTRO = 0.00357899 eigenvalues EBANDS = -2425.01581960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31279349 eV energy without entropy = -416.31637248 energy(sigma->0) = -416.31398648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.5707406E-01 (-0.4224066E-03) number of electron 674.0000015 magnetization 1.2169015 augmentation part 200.0904797 magnetization 1.2365210 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.137569 electrons x Angstroem Tr[quadrupol] -14409.624629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000554 eV added-field ion interaction -4.544366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15957E+00 rms(broyden)= 0.15957E+00 rms(prec ) = 0.19371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 22.8050 2.4805 2.4805 1.6813 1.6813 1.8173 1.4857 1.4857 1.0940 1.0940 0.7416 0.7416 0.7407 0.7407 0.7029 0.7029 0.5566 0.4981 0.3645 0.3645 0.4236 0.3838 0.1364 0.3014 0.3014 0.2801 0.2516 0.2516 0.2273 0.2018 0.1844 0.1909 0.1927 0.1724 0.1697 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.10726205 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399970.54818431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83676341 PAW double counting = 62232.17619565 -60611.64160242 entropy T*S EENTRO = 0.00327236 eigenvalues EBANDS = -2443.22049766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36986755 eV energy without entropy = -416.37313991 energy(sigma->0) = -416.37095834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.5867762E-01 (-0.5272881E-03) number of electron 674.0000015 magnetization 1.3586972 augmentation part 200.1080212 magnetization 1.3375632 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.080812 electrons x Angstroem Tr[quadrupol] -14408.749959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -3.875067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13774E+00 rms(broyden)= 0.13774E+00 rms(prec ) = 0.16775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 22.6907 2.5934 2.5934 2.1430 1.6854 1.6854 1.5948 1.5948 1.0372 1.0372 0.7411 0.7411 0.8281 0.8281 0.7229 0.7229 0.5572 0.5572 0.5438 0.3645 0.3645 0.3812 0.3592 0.1364 0.3034 0.2917 0.2570 0.2570 0.2273 0.2439 0.2018 0.1910 0.1844 0.1724 0.1645 0.1705 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.77692396 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399949.71489136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70329648 PAW double counting = 62231.61666188 -60611.06763384 entropy T*S EENTRO = 0.00334856 eigenvalues EBANDS = -2464.66317421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42854517 eV energy without entropy = -416.43189373 energy(sigma->0) = -416.42966136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11777 total energy-change (2. order) :-0.7553060E-01 (-0.7095989E-03) number of electron 674.0000015 magnetization 1.3672804 augmentation part 200.1242145 magnetization 1.2747776 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.006070 electrons x Angstroem Tr[quadrupol] -14407.631692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.309150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10582E+00 rms(broyden)= 0.10582E+00 rms(prec ) = 0.12480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 22.7233 3.2932 2.2223 2.2223 1.6876 1.6876 1.8019 1.8019 1.0786 1.0786 0.9114 0.9114 0.7408 0.7408 0.7155 0.7155 0.6136 0.6136 0.5472 0.3645 0.3645 0.4077 0.3850 0.3381 0.1364 0.3010 0.2913 0.2622 0.2273 0.2455 0.2455 0.2018 0.1844 0.1910 0.1723 0.1701 0.1666 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34303044 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399921.74126506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54100143 PAW double counting = 62238.43577075 -60617.89826620 entropy T*S EENTRO = 0.00284198 eigenvalues EBANDS = -2496.10411246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50407577 eV energy without entropy = -416.50691774 energy(sigma->0) = -416.50502309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12575 total energy-change (2. order) :-0.1112117E+00 (-0.1096667E-02) number of electron 674.0000015 magnetization 0.9607296 augmentation part 200.1459872 magnetization 0.8139306 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.098160 electrons x Angstroem Tr[quadrupol] -14406.045727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000282 eV added-field ion interaction 4.706898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72540E-01 rms(broyden)= 0.72537E-01 rms(prec ) = 0.79192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 23.0255 4.0257 2.2705 2.2705 1.6889 1.6889 1.7554 1.7554 1.2401 1.2401 0.9963 0.9963 0.7408 0.7408 0.7176 0.7176 0.6504 0.6504 0.5420 0.5420 0.3645 0.3645 0.3828 0.3795 0.1364 0.3246 0.3032 0.2885 0.2604 0.2273 0.2487 0.2432 0.2018 0.1844 0.1910 0.1724 0.1701 0.1665 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.35879785 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399882.04819687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31283702 PAW double counting = 62251.72613223 -60631.26119440 entropy T*S EENTRO = 0.00261593 eigenvalues EBANDS = -2540.62320255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61528745 eV energy without entropy = -416.61790338 energy(sigma->0) = -416.61615942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12540 total energy-change (2. order) :-0.1234023E+00 (-0.1090554E-02) number of electron 674.0000015 magnetization 0.7700870 augmentation part 200.1784822 magnetization 0.6683857 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.198476 electrons x Angstroem Tr[quadrupol] -14404.427338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001152 eV added-field ion interaction 8.332841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64424E-01 rms(broyden)= 0.64421E-01 rms(prec ) = 0.69165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 23.0846 4.3549 2.4999 2.4999 2.1788 1.6917 1.6917 1.4105 1.4105 1.3009 1.0033 1.0033 0.7409 0.7409 0.7256 0.7256 0.6913 0.6913 0.5716 0.5372 0.3645 0.3645 0.4623 0.3814 0.3647 0.1364 0.3159 0.3008 0.2892 0.2606 0.2273 0.2475 0.2432 0.2018 0.1844 0.1910 0.1724 0.1700 0.1665 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.98387100 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399842.04046935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07918350 PAW double counting = 62252.77507732 -60632.37304561 entropy T*S EENTRO = 0.00264223 eigenvalues EBANDS = -2584.08287222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73868979 eV energy without entropy = -416.74133201 energy(sigma->0) = -416.73957053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) :-0.6242114E-01 (-0.5432361E-03) number of electron 674.0000015 magnetization 0.7543544 augmentation part 200.1916942 magnetization 0.6740296 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.253901 electrons x Angstroem Tr[quadrupol] -14403.439748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001886 eV added-field ion interaction 9.902277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60014E-01 rms(broyden)= 0.60013E-01 rms(prec ) = 0.65027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 23.0125 5.1350 2.7780 2.3952 2.3952 1.6916 1.6916 1.5025 1.5025 1.2356 0.9662 0.9662 0.7408 0.7408 0.7229 0.7229 0.7375 0.7375 0.6597 0.5576 0.5576 0.3645 0.3645 0.4070 0.3818 0.3404 0.1364 0.3095 0.3011 0.2866 0.2611 0.2273 0.2473 0.2433 0.2018 0.1910 0.1844 0.1724 0.1700 0.1665 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.55257343 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399820.25064046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97893212 PAW double counting = 62259.41312678 -60639.08379890 entropy T*S EENTRO = 0.00252762 eigenvalues EBANDS = -2607.33075487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80111093 eV energy without entropy = -416.80363854 energy(sigma->0) = -416.80195347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11947 total energy-change (2. order) :-0.9251752E-01 (-0.7113888E-03) number of electron 674.0000015 magnetization 0.4501920 augmentation part 200.1954763 magnetization 0.3527345 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.310142 electrons x Angstroem Tr[quadrupol] -14402.308048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002814 eV added-field ion interaction 11.170360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52034E-01 rms(broyden)= 0.52033E-01 rms(prec ) = 0.54570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 23.3087 6.7244 2.8743 2.3856 2.3856 1.6873 1.6873 1.5766 1.5766 1.1249 1.1249 1.0231 1.0231 0.7408 0.7408 0.7196 0.7196 0.6855 0.6855 0.5765 0.5765 0.5131 0.3645 0.3645 0.3847 0.3686 0.3330 0.1364 0.3003 0.2888 0.2852 0.2602 0.2273 0.2476 0.2431 0.2018 0.1844 0.1910 0.1724 0.1700 0.1665 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.81972808 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399797.86171979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86689550 PAW double counting = 62276.80686953 -60656.57631902 entropy T*S EENTRO = 0.00216195 eigenvalues EBANDS = -2630.86816805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89362845 eV energy without entropy = -416.89579039 energy(sigma->0) = -416.89434910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11692 total energy-change (2. order) :-0.9801131E-01 (-0.5593175E-03) number of electron 674.0000015 magnetization 0.0915032 augmentation part 200.1984322 magnetization 0.0404064 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.337305 electrons x Angstroem Tr[quadrupol] -14401.542795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003328 eV added-field ion interaction 12.148673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41447E-01 rms(broyden)= 0.41446E-01 rms(prec ) = 0.44358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 23.6735 7.8396 2.7109 2.3870 2.3870 1.6856 1.6856 1.6605 1.6605 1.1522 1.1522 1.0853 1.0853 0.7409 0.7409 0.7210 0.7210 0.7175 0.7175 0.5869 0.5637 0.5637 0.3645 0.3645 0.3927 0.3722 0.3618 0.1364 0.3053 0.3053 0.2910 0.2658 0.2617 0.2273 0.2468 0.2436 0.2018 0.1910 0.1844 0.1724 0.1700 0.1665 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.79752623 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399782.04902020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.74924497 PAW double counting = 62286.68332811 -60666.50048136 entropy T*S EENTRO = 0.00198072 eigenvalues EBANDS = -2647.59114158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99163976 eV energy without entropy = -416.99362048 energy(sigma->0) = -416.99230000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11349 total energy-change (2. order) :-0.6239778E-01 (-0.3649179E-03) number of electron 674.0000015 magnetization 0.0233317 augmentation part 200.1998329 magnetization 0.0368807 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.341152 electrons x Angstroem Tr[quadrupol] -14401.136114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003405 eV added-field ion interaction 12.287256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33191E-01 rms(broyden)= 0.33190E-01 rms(prec ) = 0.37168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4286 23.7364 8.2312 2.5852 2.2743 2.2743 1.8874 1.8874 1.6852 1.6852 1.2033 1.2033 1.0498 1.0498 0.7409 0.7409 0.7872 0.7872 0.7209 0.7209 0.5939 0.5939 0.5308 0.5308 0.3645 0.3645 0.3954 0.3759 0.1364 0.3364 0.3098 0.3020 0.2871 0.2273 0.2625 0.2564 0.2472 0.2433 0.2018 0.1910 0.1844 0.1724 0.1700 0.1665 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.93603343 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399773.72650406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67334117 PAW double counting = 62288.07382523 -60667.88677611 entropy T*S EENTRO = 0.00199130 eigenvalues EBANDS = -2656.04287185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05403754 eV energy without entropy = -417.05602884 energy(sigma->0) = -417.05470131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11028 total energy-change (2. order) :-0.4007392E-01 (-0.1758950E-03) number of electron 674.0000015 magnetization -0.0357348 augmentation part 200.1925893 magnetization -0.0092027 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.328011 electrons x Angstroem Tr[quadrupol] -14401.120262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003148 eV added-field ion interaction 11.813945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28109E-01 rms(broyden)= 0.28109E-01 rms(prec ) = 0.31636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4288 23.8251 6.8769 2.9329 1.6800 1.6800 1.9921 1.9921 1.9240 1.1782 1.1782 0.9081 0.9081 0.6714 0.6714 0.7389 0.7389 0.5658 0.5658 0.4632 0.4632 0.3934 0.3934 0.3734 0.3734 0.3436 0.1559 0.1642 0.1665 0.1698 0.1723 0.1906 0.1870 0.2987 0.2987 0.2870 0.2241 0.2615 0.2438 0.2471 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.46297917 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399775.06087880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64595202 PAW double counting = 62288.81273926 -60668.60531873 entropy T*S EENTRO = 0.00196585 eigenvalues EBANDS = -2654.26847359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09411146 eV energy without entropy = -417.09607732 energy(sigma->0) = -417.09476675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11839 total energy-change (2. order) :-0.1255949E-01 (-0.2737431E-03) number of electron 674.0000015 magnetization 0.1025580 augmentation part 200.1774686 magnetization 0.1478907 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.282398 electrons x Angstroem Tr[quadrupol] -14401.649828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002333 eV added-field ion interaction 10.171106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17251E-01 rms(broyden)= 0.17248E-01 rms(prec ) = 0.19695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4313 23.5881 7.6924 2.9834 2.2493 2.2493 1.6829 1.6829 1.4759 1.4759 0.9740 0.9740 0.9298 0.9298 0.6772 0.6772 0.6895 0.5278 0.5278 0.5663 0.5663 0.4755 0.3806 0.3806 0.3727 0.1425 0.3398 0.3221 0.1642 0.1665 0.1699 0.1723 0.1907 0.1868 0.2990 0.2933 0.2809 0.2238 0.2618 0.2437 0.2470 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.82095489 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399789.63628397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68224132 PAW double counting = 62279.25198672 -60658.94669401 entropy T*S EENTRO = 0.00231090 eigenvalues EBANDS = -2638.19811015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10667095 eV energy without entropy = -417.10898185 energy(sigma->0) = -417.10744125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.3373598E-01 (-0.1352225E-03) number of electron 674.0000015 magnetization 0.0554484 augmentation part 200.1690716 magnetization 0.0646099 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.277330 electrons x Angstroem Tr[quadrupol] -14402.099724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002250 eV added-field ion interaction 19.917891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13053E-01 rms(broyden)= 0.13052E-01 rms(prec ) = 0.14697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 23.6521 8.1573 2.9710 2.2898 2.2898 1.6946 1.6946 1.5040 1.5040 1.0222 1.0222 0.8456 0.8456 0.6941 0.6941 0.6927 0.6927 0.6917 0.5662 0.5662 0.4533 0.4533 0.1312 0.3911 0.3708 0.3708 0.3440 0.3139 0.1642 0.1665 0.1699 0.1723 0.1907 0.1867 0.2982 0.2878 0.2779 0.2238 0.2612 0.2507 0.2440 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.56782307 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399790.89660029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66652319 PAW double counting = 62279.31829707 -60658.97381464 entropy T*S EENTRO = 0.00225371 eigenvalues EBANDS = -2646.74181240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14040693 eV energy without entropy = -417.14266064 energy(sigma->0) = -417.14115817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10754 total energy-change (2. order) :-0.1930917E-01 (-0.5440168E-04) number of electron 674.0000015 magnetization 0.0225052 augmentation part 200.1673951 magnetization 0.0352398 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.264565 electrons x Angstroem Tr[quadrupol] -14402.316701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002048 eV added-field ion interaction 23.737298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11310E-01 rms(broyden)= 0.11309E-01 rms(prec ) = 0.14086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 23.6238 9.4306 2.9656 2.4378 2.4378 1.6922 1.6922 1.5948 1.5948 1.4263 0.9465 0.9465 0.8775 0.8775 0.6800 0.6800 0.5158 0.5158 0.6076 0.6076 0.5666 0.5666 0.1313 0.4043 0.3837 0.3709 0.3379 0.3379 0.1642 0.1665 0.1699 0.1723 0.1907 0.1867 0.3010 0.3010 0.2833 0.2760 0.2237 0.2612 0.2501 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.38743247 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399791.32562931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64675029 PAW double counting = 62278.12164873 -60657.76382289 entropy T*S EENTRO = 0.00233911 eigenvalues EBANDS = -2650.14535787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15971611 eV energy without entropy = -417.16205522 energy(sigma->0) = -417.16049581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11605 total energy-change (2. order) :-0.5045586E-01 (-0.1039609E-03) number of electron 674.0000015 magnetization 0.0796373 augmentation part 200.1686267 magnetization 0.0880800 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.250160 electrons x Angstroem Tr[quadrupol] -14401.988923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001831 eV added-field ion interaction 17.220186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18476E-01 rms(broyden)= 0.18475E-01 rms(prec ) = 0.26436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 23.4283 10.4833 3.0127 2.5721 2.5721 1.7180 1.7180 1.5985 1.5985 1.6064 0.9785 0.9785 0.8584 0.8584 0.6744 0.6744 0.6115 0.6115 0.6524 0.5639 0.5639 0.4733 0.4733 0.1278 0.3858 0.3723 0.3536 0.3536 0.1641 0.1665 0.1699 0.1723 0.1907 0.1864 0.3242 0.3065 0.2963 0.2859 0.2238 0.2662 0.2611 0.2497 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.87053728 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399790.81419658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59353376 PAW double counting = 62274.81086467 -60654.44014602 entropy T*S EENTRO = 0.00240137 eigenvalues EBANDS = -2644.15008981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21017197 eV energy without entropy = -417.21257334 energy(sigma->0) = -417.21097243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11031 total energy-change (2. order) :-0.3003689E-01 (-0.3841128E-04) number of electron 674.0000015 magnetization 0.0119232 augmentation part 200.1691139 magnetization 0.0031402 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.246815 electrons x Angstroem Tr[quadrupol] -14402.078466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001782 eV added-field ion interaction 19.199092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13631E-01 rms(broyden)= 0.13631E-01 rms(prec ) = 0.19507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 19.5236 7.0532 2.3041 2.3041 1.4838 1.4838 1.8954 1.4942 1.1393 1.1393 0.8945 0.8945 0.7943 0.7403 0.7403 0.6525 0.6525 0.5673 0.5673 0.5117 0.3820 0.3667 0.3452 0.1643 0.1666 0.1690 0.1726 0.2059 0.2059 0.1910 0.3174 0.2831 0.2831 0.2993 0.2886 0.2620 0.2543 0.2543 0.2452 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.84949189 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399790.85258851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56623780 PAW double counting = 62273.56883964 -60653.19796098 entropy T*S EENTRO = 0.00241329 eigenvalues EBANDS = -2646.09356533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24020886 eV energy without entropy = -417.24262215 energy(sigma->0) = -417.24101329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10546 total energy-change (2. order) : 0.1338803E-01 (-0.1784375E-04) number of electron 674.0000015 magnetization 0.0125665 augmentation part 200.1718091 magnetization 0.0214551 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.249267 electrons x Angstroem Tr[quadrupol] -14401.981088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001818 eV added-field ion interaction 15.671294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70537E-02 rms(broyden)= 0.70520E-02 rms(prec ) = 0.77782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 19.4842 7.9629 2.3631 2.3631 1.4736 1.4736 2.0127 2.0127 1.3037 1.3037 0.8764 0.8764 0.7777 0.7777 0.8039 0.6151 0.6151 0.6018 0.6018 0.5436 0.3861 0.1430 0.3677 0.3533 0.3272 0.3272 0.1636 0.1715 0.1662 0.1672 0.1887 0.1904 0.3238 0.2964 0.2895 0.2777 0.2616 0.2591 0.2429 0.2456 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.32165840 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399791.64213969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57398077 PAW double counting = 62273.47770610 -60653.12318269 entropy T*S EENTRO = 0.00240481 eigenvalues EBANDS = -2641.75417189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22682083 eV energy without entropy = -417.22922564 energy(sigma->0) = -417.22762243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10785 total energy-change (2. order) :-0.3148895E-01 (-0.2912106E-04) number of electron 674.0000015 magnetization -0.0189402 augmentation part 200.1719070 magnetization -0.0136302 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.237900 electrons x Angstroem Tr[quadrupol] -14401.952854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001656 eV added-field ion interaction 14.246855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49594E-02 rms(broyden)= 0.49590E-02 rms(prec ) = 0.58763E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 19.4834 8.7976 2.5224 2.5224 2.1641 2.0687 1.4720 1.4720 1.3016 1.3016 0.9177 0.9177 0.8177 0.8177 0.8341 0.6308 0.6308 0.6063 0.6063 0.5290 0.5290 0.3825 0.1445 0.3675 0.3540 0.3377 0.3124 0.3124 0.1635 0.1716 0.1662 0.1671 0.1883 0.1912 0.2940 0.2926 0.2697 0.2611 0.2611 0.2425 0.2463 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.89738152 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399792.52447892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54498698 PAW double counting = 62272.91215624 -60652.56014913 entropy T*S EENTRO = 0.00242566 eigenvalues EBANDS = -2639.44755549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25830978 eV energy without entropy = -417.26073544 energy(sigma->0) = -417.25911833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9364 total energy-change (2. order) :-0.7946548E-02 (-0.1085632E-04) number of electron 674.0000015 magnetization -0.0311732 augmentation part 200.1725275 magnetization -0.0216763 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.232434 electrons x Angstroem Tr[quadrupol] -14402.109252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001581 eV added-field ion interaction 16.693443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37454E-02 rms(broyden)= 0.37453E-02 rms(prec ) = 0.46074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 19.4743 9.4906 2.8191 2.4334 2.4334 1.4764 1.4764 1.9058 1.2885 1.2885 0.9915 0.9915 0.8354 0.8354 0.8694 0.6427 0.6427 0.6309 0.6309 0.5786 0.5786 0.3825 0.3825 0.1479 0.3675 0.1632 0.1715 0.1661 0.1670 0.1881 0.1911 0.3433 0.3230 0.3048 0.3048 0.2942 0.2924 0.2661 0.2610 0.2603 0.2424 0.2462 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.34404488 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399793.07777015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53755965 PAW double counting = 62273.18271467 -60652.83136756 entropy T*S EENTRO = 0.00244387 eigenvalues EBANDS = -2641.34080502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26625632 eV energy without entropy = -417.26870019 energy(sigma->0) = -417.26707095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8557 total energy-change (2. order) :-0.2500798E-02 (-0.6355152E-05) number of electron 674.0000015 magnetization -0.0219548 augmentation part 200.1722389 magnetization -0.0114336 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.227735 electrons x Angstroem Tr[quadrupol] -14402.204087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001517 eV added-field ion interaction 17.714953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23716E-02 rms(broyden)= 0.23714E-02 rms(prec ) = 0.26036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 19.4596 9.9807 3.0731 2.4281 2.4281 1.4715 1.4715 1.8326 1.3650 1.3650 1.1484 1.1484 0.8338 0.8338 0.6740 0.6740 0.7269 0.7269 0.6259 0.5987 0.5987 0.5019 0.3883 0.1434 0.3692 0.1634 0.1717 0.1662 0.1671 0.1887 0.1901 0.3549 0.3398 0.3103 0.3103 0.2994 0.2967 0.2906 0.2644 0.2612 0.2589 0.2423 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.36561720 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399793.93845335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53751330 PAW double counting = 62273.63361863 -60653.28123472 entropy T*S EENTRO = 0.00244821 eigenvalues EBANDS = -2641.50518974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26875712 eV energy without entropy = -417.27120533 energy(sigma->0) = -417.26957319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7560 total energy-change (2. order) :-0.7829440E-03 (-0.2556092E-05) number of electron 674.0000015 magnetization -0.0080116 augmentation part 200.1719583 magnetization -0.0000993 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.224764 electrons x Angstroem Tr[quadrupol] -14402.261323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001478 eV added-field ion interaction 18.154462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18507E-02 rms(broyden)= 0.18505E-02 rms(prec ) = 0.20393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2014 12.5830 9.0503 3.0098 2.5380 2.0182 1.3012 1.3012 1.6704 1.6704 1.1302 0.7165 0.7165 0.7243 0.7243 0.7650 0.6853 0.6853 0.5833 0.5833 0.1014 0.4158 0.4158 0.3700 0.3648 0.1915 0.1641 0.1665 0.1712 0.1689 0.3428 0.3279 0.3059 0.2914 0.2834 0.2682 0.2621 0.2424 0.2460 0.2510 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.80516628 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399794.67455167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53904991 PAW double counting = 62273.83576545 -60653.48207267 entropy T*S EENTRO = 0.00244109 eigenvalues EBANDS = -2641.21226181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26954007 eV energy without entropy = -417.27198116 energy(sigma->0) = -417.27035376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6923 total energy-change (2. order) :-0.3311419E-03 (-0.1553848E-05) number of electron 674.0000015 magnetization -0.0094268 augmentation part 200.1714753 magnetization -0.0050975 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.222102 electrons x Angstroem Tr[quadrupol] -14402.320988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001443 eV added-field ion interaction 18.602070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13533E-02 rms(broyden)= 0.13531E-02 rms(prec ) = 0.16264E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2056 12.8279 9.1243 3.2458 2.5035 2.0796 1.7796 1.7796 1.2876 1.2876 1.0969 0.7134 0.7134 0.8024 0.8024 0.8176 0.7180 0.7180 0.5729 0.5729 0.1020 0.4322 0.4170 0.4170 0.3716 0.3546 0.1916 0.1641 0.1665 0.1711 0.1690 0.3329 0.3196 0.3033 0.2920 0.2739 0.2621 0.2578 0.2420 0.2460 0.2504 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.25280927 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399795.47990109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54145905 PAW double counting = 62274.07595460 -60653.72064421 entropy T*S EENTRO = 0.00244746 eigenvalues EBANDS = -2640.85891964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26987121 eV energy without entropy = -417.27231866 energy(sigma->0) = -417.27068703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6519 total energy-change (2. order) :-0.5040927E-03 (-0.8381249E-06) number of electron 674.0000015 magnetization -0.0031131 augmentation part 200.1714913 magnetization 0.0009407 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.220472 electrons x Angstroem Tr[quadrupol] -14402.334787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001422 eV added-field ion interaction 18.465562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82505E-03 rms(broyden)= 0.82471E-03 rms(prec ) = 0.91919E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2082 12.7472 9.4109 3.4110 2.5416 2.0688 2.0688 1.7797 1.2726 1.2726 1.0716 1.0716 0.7183 0.7183 0.7627 0.7627 0.7069 0.7069 0.6252 0.5902 0.5648 0.1033 0.4180 0.4180 0.3716 0.3610 0.3365 0.3365 0.1912 0.1641 0.1664 0.1710 0.1690 0.3074 0.2991 0.2920 0.2722 0.2620 0.2411 0.2450 0.2460 0.2494 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.11632200 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399795.87636766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54149797 PAW double counting = 62274.17396989 -60653.81892722 entropy T*S EENTRO = 0.00243541 eigenvalues EBANDS = -2640.32622904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27037530 eV energy without entropy = -417.27281071 energy(sigma->0) = -417.27118710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5595 total energy-change (2. order) :-0.3319900E-03 (-0.4931358E-06) number of electron 674.0000015 magnetization -0.0011252 augmentation part 200.1713753 magnetization 0.0010828 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.219408 electrons x Angstroem Tr[quadrupol] -14402.344405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001408 eV added-field ion interaction 18.376422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48154E-03 rms(broyden)= 0.48100E-03 rms(prec ) = 0.53781E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2190 12.7524 9.7249 3.6012 2.5767 2.1941 2.1941 1.7880 1.2744 1.2744 1.1972 1.1972 0.7139 0.7139 0.7860 0.7860 0.7321 0.7321 0.7052 0.5770 0.5770 0.4885 0.1049 0.4121 0.4121 0.3723 0.3627 0.1912 0.1642 0.1712 0.1664 0.1684 0.3387 0.3241 0.3040 0.2926 0.2865 0.2701 0.2620 0.2380 0.2432 0.2458 0.2491 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.02719611 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.18658360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54195135 PAW double counting = 62274.24744049 -60653.89214217 entropy T*S EENTRO = 0.00243433 eigenvalues EBANDS = -2639.92792714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27070729 eV energy without entropy = -417.27314162 energy(sigma->0) = -417.27151873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4415 total energy-change (2. order) :-0.2592466E-03 (-0.3025733E-06) number of electron 674.0000015 magnetization -0.0029238 augmentation part 200.1713610 magnetization -0.0014229 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.218689 electrons x Angstroem Tr[quadrupol] -14402.316032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001399 eV added-field ion interaction 17.663709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44786E-03 rms(broyden)= 0.44730E-03 rms(prec ) = 0.52729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2151 12.7444 9.6841 3.8085 2.5345 2.2597 2.2597 1.7812 1.2737 1.2737 1.3172 1.3172 0.7094 0.7094 0.8146 0.8146 0.7367 0.7367 0.6985 0.6146 0.6146 0.5495 0.1084 0.4167 0.4167 0.3944 0.3692 0.1913 0.1642 0.1710 0.1665 0.1683 0.3446 0.3269 0.3269 0.3051 0.2929 0.2892 0.2704 0.2620 0.2383 0.2435 0.2460 0.2503 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.31449154 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.36781970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54211411 PAW double counting = 62274.21457552 -60653.85866273 entropy T*S EENTRO = 0.00243590 eigenvalues EBANDS = -2639.03502453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27096654 eV energy without entropy = -417.27340244 energy(sigma->0) = -417.27177850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3858 total energy-change (2. order) :-0.1640582E-03 (-0.1639098E-06) number of electron 674.0000015 magnetization 0.0009865 augmentation part 200.1713956 magnetization 0.0027158 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.218331 electrons x Angstroem Tr[quadrupol] -14402.186686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001395 eV added-field ion interaction 15.029202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43681E-03 rms(broyden)= 0.43625E-03 rms(prec ) = 0.49319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0349 10.7285 3.4158 3.4158 2.2419 2.2419 1.2788 1.2788 1.7768 1.3068 1.1014 1.1014 0.8420 0.7879 0.7879 0.7363 0.6144 0.6144 0.5999 0.5500 0.5500 0.0668 0.4895 0.4105 0.3781 0.1729 0.1640 0.1664 0.1683 0.3451 0.3451 0.3273 0.2995 0.2959 0.2879 0.2707 0.2593 0.2516 0.2388 0.2438 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.67998912 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.48727973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54203786 PAW double counting = 62274.15986128 -60653.80376347 entropy T*S EENTRO = 0.00243721 eigenvalues EBANDS = -2636.28133622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27113059 eV energy without entropy = -417.27356781 energy(sigma->0) = -417.27194300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3881 total energy-change (2. order) :-0.1248320E-03 (-0.1402190E-06) number of electron 674.0000015 magnetization 0.0005081 augmentation part 200.1713389 magnetization 0.0011523 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.217960 electrons x Angstroem Tr[quadrupol] -14402.157035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001390 eV added-field ion interaction 14.353310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35095E-03 rms(broyden)= 0.35024E-03 rms(prec ) = 0.45006E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0467 10.7401 3.8643 3.2629 2.3762 2.3762 1.8858 1.2810 1.2810 1.4297 1.1137 1.1137 0.8693 0.8693 0.8994 0.7393 0.5841 0.5841 0.6086 0.6086 0.5905 0.0654 0.5232 0.4150 0.4085 0.3753 0.1728 0.1640 0.1664 0.1682 0.3383 0.3383 0.3134 0.2992 0.2951 0.2874 0.2705 0.2591 0.2516 0.2385 0.2439 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.00410205 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.62326643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54224061 PAW double counting = 62274.15539016 -60653.79924686 entropy T*S EENTRO = 0.00243291 eigenvalues EBANDS = -2635.46983123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27125543 eV energy without entropy = -417.27368834 energy(sigma->0) = -417.27206640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4018 total energy-change (2. order) :-0.1237676E-03 (-0.1412114E-06) number of electron 674.0000015 magnetization -0.0016945 augmentation part 200.1713319 magnetization -0.0011832 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.217201 electrons x Angstroem Tr[quadrupol] -14402.293453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001380 eV added-field ion interaction 16.895545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50182E-03 rms(broyden)= 0.50133E-03 rms(prec ) = 0.70130E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0545 10.7369 4.1575 3.0642 2.9574 2.2798 1.9561 1.2572 1.2572 1.5885 1.1104 1.1104 1.0266 0.8945 0.8945 0.7300 0.5955 0.5955 0.6110 0.6110 0.6075 0.0483 0.5209 0.4685 0.4130 0.3967 0.1732 0.1640 0.1682 0.1664 0.3726 0.3422 0.3293 0.3046 0.2955 0.2881 0.2881 0.2705 0.2592 0.2385 0.2517 0.2439 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.54634706 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.76803073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54230557 PAW double counting = 62274.13558131 -60653.77955621 entropy T*S EENTRO = 0.00243335 eigenvalues EBANDS = -2637.86738290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27137919 eV energy without entropy = -417.27381255 energy(sigma->0) = -417.27219031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.7584904E-04 (-0.6984486E-07) number of electron 674.0000015 magnetization -0.0022196 augmentation part 200.1713580 magnetization -0.0013868 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.216768 electrons x Angstroem Tr[quadrupol] -14402.362460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001375 eV added-field ion interaction 18.155327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39201E-03 rms(broyden)= 0.39139E-03 rms(prec ) = 0.52780E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0654 10.7665 4.4429 3.2406 3.2406 2.2631 1.9574 1.2400 1.2400 1.6587 1.3943 1.1003 1.1003 0.8213 0.8213 0.0508 0.7301 0.6262 0.6262 0.6382 0.6021 0.6021 0.5419 0.5419 0.4227 0.4048 0.1730 0.1640 0.1664 0.1682 0.3778 0.3420 0.3420 0.3283 0.2981 0.2981 0.2965 0.2385 0.2439 0.2439 0.2515 0.2592 0.2740 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.80613394 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.86466710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54228143 PAW double counting = 62274.11142781 -60653.75560830 entropy T*S EENTRO = 0.00243256 eigenvalues EBANDS = -2639.03037874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27145504 eV energy without entropy = -417.27388760 energy(sigma->0) = -417.27226590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2669 total energy-change (2. order) :-0.2980364E-04 (-0.2220038E-07) number of electron 674.0000015 magnetization -0.0017609 augmentation part 200.1713628 magnetization -0.0008941 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.216601 electrons x Angstroem Tr[quadrupol] -14402.396830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001373 eV added-field ion interaction 18.787638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26637E-03 rms(broyden)= 0.26545E-03 rms(prec ) = 0.31768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0695 10.9376 4.7362 3.5225 3.1710 2.2878 1.9784 1.2662 1.2662 1.6542 1.4206 1.0909 1.0909 0.8536 0.7880 0.7880 0.7336 0.0418 0.6129 0.6129 0.6086 0.5959 0.5959 0.5396 0.4180 0.4069 0.4069 0.1727 0.1640 0.1662 0.1683 0.3710 0.1978 0.3374 0.3266 0.3266 0.3055 0.2937 0.2920 0.2701 0.2593 0.2388 0.2440 0.2515 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.43844708 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.91262300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54235481 PAW double counting = 62274.10505001 -60653.74923540 entropy T*S EENTRO = 0.00243521 eigenvalues EBANDS = -2639.61483691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27148485 eV energy without entropy = -417.27392005 energy(sigma->0) = -417.27229658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.3465399E-04 (-0.2243446E-07) number of electron 674.0000015 magnetization 0.0002208 augmentation part 200.1713637 magnetization 0.0009028 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.216527 electrons x Angstroem Tr[quadrupol] -14402.397713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001372 eV added-field ion interaction 18.781152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15268E-03 rms(broyden)= 0.15105E-03 rms(prec ) = 0.15812E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0614 9.0687 4.9447 3.9385 2.6955 2.1611 1.6945 1.6945 1.4081 1.2667 1.2667 1.0104 0.9176 0.0301 0.7346 0.7135 0.6661 0.6661 0.6103 0.5543 0.5543 0.5257 0.1640 0.1688 0.1664 0.1766 0.4153 0.4047 0.3837 0.3651 0.3402 0.3279 0.2400 0.2445 0.2477 0.2530 0.2698 0.2731 0.3043 0.2891 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.43196277 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.94966590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54242582 PAW double counting = 62274.09180153 -60653.73596087 entropy T*S EENTRO = 0.00243385 eigenvalues EBANDS = -2639.57144004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27151950 eV energy without entropy = -417.27395335 energy(sigma->0) = -417.27233078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3662 total energy-change (2. order) :-0.2622439E-04 (-0.5831825E-07) number of electron 674.0000015 magnetization 0.0005844 augmentation part 200.1713590 magnetization 0.0007771 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.217062 electrons x Angstroem Tr[quadrupol] -14401.940305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction 9.760795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65363E-03 rms(broyden)= 0.65322E-03 rms(prec ) = 0.94614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0678 9.0862 4.9548 4.0069 2.9686 2.1576 2.1123 1.6784 1.3294 1.3294 1.3541 1.0103 0.9183 0.0033 0.7383 0.7383 0.6663 0.6663 0.6070 0.5512 0.5342 0.5342 0.5067 0.1687 0.1662 0.1640 0.1743 0.4184 0.4050 0.3779 0.3664 0.3404 0.3278 0.2399 0.2444 0.2468 0.2527 0.2698 0.2730 0.3050 0.2893 0.2982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.41159811 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399797.00799064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54256912 PAW double counting = 62274.07391484 -60653.71807213 entropy T*S EENTRO = 0.00243441 eigenvalues EBANDS = -2630.49292278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27154573 eV energy without entropy = -417.27398013 energy(sigma->0) = -417.27235719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2316 total energy-change (2. order) :-0.1069842E-04 (-0.4314422E-08) number of electron 674.0000015 magnetization 0.0007352 augmentation part 200.1713523 magnetization 0.0008460 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.217224 electrons x Angstroem Tr[quadrupol] -14401.709490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001380 eV added-field ion interaction 5.231292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52171E-03 rms(broyden)= 0.52124E-03 rms(prec ) = 0.75630E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0782 9.1208 5.0106 4.2147 3.3537 2.2446 2.1580 1.7226 1.3433 1.3433 1.3454 0.9717 0.9717 0.8295 0.0061 0.7370 0.6816 0.6816 0.6265 0.5609 0.5609 0.5327 0.5327 0.1638 0.1687 0.1662 0.1742 0.4240 0.4240 0.4032 0.3634 0.3634 0.3403 0.3274 0.2391 0.2436 0.2467 0.2523 0.2689 0.2731 0.3048 0.2897 0.2979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.88209335 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.98715327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54251272 PAW double counting = 62274.06985034 -60653.71397635 entropy T*S EENTRO = 0.00243398 eigenvalues EBANDS = -2625.98424054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27155642 eV energy without entropy = -417.27399040 energy(sigma->0) = -417.27236775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2087 total energy-change (2. order) :-0.1030386E-04 (-0.1238991E-08) number of electron 674.0000015 magnetization 0.0002663 augmentation part 200.1713442 magnetization 0.0003276 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.217114 electrons x Angstroem Tr[quadrupol] -14401.610301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001379 eV added-field ion interaction 3.285292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16285E-03 rms(broyden)= 0.16131E-03 rms(prec ) = 0.22245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1011 9.4468 5.1387 4.2640 3.9845 2.2362 2.1467 1.6972 1.3147 1.3147 1.3410 1.3410 1.0447 0.8621 0.0076 0.7435 0.6789 0.6789 0.7180 0.6325 0.5614 0.5614 0.5411 0.4881 0.4181 0.4057 0.1730 0.1638 0.1685 0.1664 0.3667 0.3667 0.3381 0.3271 0.3127 0.2979 0.2979 0.2809 0.2710 0.2710 0.2370 0.2432 0.2466 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.93609441 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.97009396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54245066 PAW double counting = 62274.05942037 -60653.70349246 entropy T*S EENTRO = 0.00243335 eigenvalues EBANDS = -2624.05530245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27156673 eV energy without entropy = -417.27400008 energy(sigma->0) = -417.27237784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2453 total energy-change (2. order) :-0.3171860E-04 (-0.1326234E-07) number of electron 674.0000015 magnetization -0.0001606 augmentation part 200.1713299 magnetization -0.0000634 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.216711 electrons x Angstroem Tr[quadrupol] -14401.577651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction 2.632610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28325E-03 rms(broyden)= 0.28235E-03 rms(prec ) = 0.41719E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1248 9.6076 5.8193 4.4654 3.9685 2.2638 2.1415 1.6937 1.6137 1.6137 1.2379 1.2379 1.1023 0.8517 0.7482 0.7482 0.7975 0.0107 0.7225 0.6431 0.5798 0.5798 0.5951 0.4820 0.4493 0.4092 0.4092 0.1638 0.1688 0.1662 0.1726 0.3625 0.3363 0.3305 0.3165 0.3039 0.2981 0.2863 0.2726 0.2726 0.2758 0.2343 0.2417 0.2466 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.28341832 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.97029472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54239690 PAW double counting = 62274.04668052 -60653.69074403 entropy T*S EENTRO = 0.00243231 eigenvalues EBANDS = -2623.40241111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27159845 eV energy without entropy = -417.27403076 energy(sigma->0) = -417.27240922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.1887916E-04 (-0.1407555E-07) number of electron 674.0000015 magnetization -0.0004081 augmentation part 200.1713283 magnetization -0.0002474 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.216463 electrons x Angstroem Tr[quadrupol] -14401.611423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001371 eV added-field ion interaction 3.275441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29221E-03 rms(broyden)= 0.29137E-03 rms(prec ) = 0.42695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 8.5467 5.2230 4.1322 3.7467 2.1168 2.1168 1.8965 1.4799 1.2685 1.2069 1.1383 0.9101 0.8393 0.0048 0.7498 0.7498 0.6772 0.6772 0.6504 0.6504 0.5158 0.1641 0.1667 0.4221 0.1729 0.4022 0.3787 0.2207 0.3408 0.3408 0.2313 0.3255 0.3184 0.2448 0.2481 0.2581 0.2797 0.2797 0.2995 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92625192 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.98832208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54241379 PAW double counting = 62274.03944515 -60653.68351285 entropy T*S EENTRO = 0.00243349 eigenvalues EBANDS = -2624.02725010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27161733 eV energy without entropy = -417.27405082 energy(sigma->0) = -417.27242849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2275 total energy-change (2. order) :-0.1016101E-04 (-0.7897877E-08) number of electron 674.0000015 magnetization -0.0002140 augmentation part 200.1713319 magnetization -0.0000422 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.216361 electrons x Angstroem Tr[quadrupol] -14401.644776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001369 eV added-field ion interaction 3.919430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16710E-03 rms(broyden)= 0.16562E-03 rms(prec ) = 0.24280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 8.6198 6.3076 4.1531 3.7507 2.3085 2.3085 1.7922 1.7922 1.2814 1.1980 1.1980 1.0040 0.0034 0.8057 0.8057 0.6916 0.6916 0.7178 0.6546 0.6369 0.5569 0.4223 0.4206 0.4016 0.1640 0.1666 0.1730 0.1912 0.3766 0.3371 0.3371 0.3210 0.2357 0.2451 0.2480 0.2545 0.2733 0.3016 0.2971 0.2803 0.2895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.57024224 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399796.99868071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54242855 PAW double counting = 62274.04570371 -60653.68983775 entropy T*S EENTRO = 0.00243296 eigenvalues EBANDS = -2624.66083984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27162749 eV energy without entropy = -417.27406045 energy(sigma->0) = -417.27243847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2441 total energy-change (2. order) :-0.6725117E-05 (-0.1263689E-07) number of electron 674.0000015 magnetization -0.0002140 augmentation part 200.1713319 magnetization -0.0000422 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.216198 electrons x Angstroem Tr[quadrupol] -14401.678254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001367 eV added-field ion interaction 4.561533 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.21234787 Ewald energy TEWEN = 349968.96629004 -Hartree energ DENC = -399797.01243480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54246359 PAW double counting = 62274.04309866 -60653.68724420 entropy T*S EENTRO = 0.00243330 eigenvalues EBANDS = -2625.28922198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27163421 eV energy without entropy = -417.27406751 energy(sigma->0) = -417.27244531 -------------------------------------------------------------------------------------------------------- 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 -74.0044 2 -74.0030 3 -74.0052 4 -74.0009 5 -73.9995 6 -73.9834 7 -74.0013 8 -73.9992 9 -73.9846 10 -73.9998 11 -74.0016 12 -74.0007 13 -73.9841 14 -73.9988 15 -73.9991 16 -73.9836 17 -74.5084 18 -74.5010 19 -74.5089 20 -74.4926 21 -74.5066 22 -74.4935 23 -74.5024 24 -74.4724 25 -74.5075 26 -74.5102 27 -74.4945 28 -74.4793 29 -74.5223 30 -74.5169 31 -74.4751 32 -74.5179 33 -74.4753 34 -74.4667 35 -74.4882 36 -74.4786 37 -74.4760 38 -74.4815 39 -74.4821 40 -74.4759 41 -74.4764 42 -74.4856 43 -74.4828 44 -74.4816 45 -74.4799 46 -74.4855 47 -74.4820 48 -74.4736 49 -74.0212 50 -73.9520 51 -74.2899 52 -73.9596 53 -73.9546 54 -73.9743 55 -73.9489 56 -73.9895 57 -73.9532 58 -73.9544 59 -73.9700 60 -73.9838 61 -73.9834 62 -73.9677 63 -73.9906 64 -73.9829 65 -41.4884 66 -41.2607 67 -40.0342 68 -40.7936 69 -78.1472 70 -77.3251 71 -75.7654 72 -76.0267 73 -94.1679 E-fermi : -0.3135 XC(G=0): -5.1575 alpha+bet : -5.3770 Fermi energy: -0.3135080496 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1874 1.00000 2 -22.5482 1.00000 3 -21.6577 1.00000 4 -20.4777 1.00000 5 -10.3693 1.00000 6 -10.1371 1.00000 7 -9.9384 1.00000 8 -9.6713 1.00000 9 -8.5871 1.00000 10 -8.1092 1.00000 11 -8.1037 1.00000 12 -8.1023 1.00000 13 -8.0988 1.00000 14 -8.0924 1.00000 15 -8.0913 1.00000 16 -7.7747 1.00000 17 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121 -4.3388 1.00000 122 -4.3298 1.00000 123 -4.3255 1.00000 124 -4.3206 1.00000 125 -4.3181 1.00000 126 -4.3145 1.00000 127 -4.3115 1.00000 128 -4.3081 1.00000 129 -4.2553 1.00000 130 -4.2264 1.00000 131 -4.2208 1.00000 132 -4.2073 1.00000 133 -4.1769 1.00000 134 -4.1711 1.00000 135 -4.1600 1.00000 136 -4.1583 1.00000 137 -4.1546 1.00000 138 -4.1535 1.00000 139 -4.1264 1.00000 140 -4.0200 1.00000 141 -4.0117 1.00000 142 -4.0073 1.00000 143 -4.0038 1.00000 144 -4.0012 1.00000 145 -3.9958 1.00000 146 -3.9926 1.00000 147 -3.9890 1.00000 148 -3.9710 1.00000 149 -3.8834 1.00000 150 -3.8814 1.00000 151 -3.7886 1.00000 152 -3.7849 1.00000 153 -3.7802 1.00000 154 -3.7785 1.00000 155 -3.7741 1.00000 156 -3.7572 1.00000 157 -3.7011 1.00000 158 -3.6939 1.00000 159 -3.6903 1.00000 160 -3.5487 1.00000 161 -3.5338 1.00000 162 -3.5331 1.00000 163 -3.5304 1.00000 164 -3.5279 1.00000 165 -3.5190 1.00000 166 -3.4579 1.00000 167 -3.4459 1.00000 168 -3.4395 1.00000 169 -3.4370 1.00000 170 -3.4264 1.00000 171 -3.4212 1.00000 172 -3.4171 1.00000 173 -3.4147 1.00000 174 -3.3714 1.00000 175 -3.3671 1.00000 176 -3.3558 1.00000 177 -3.3465 1.00000 178 -3.3416 1.00000 179 -3.3392 1.00000 180 -3.3384 1.00000 181 -3.3360 1.00000 182 -3.3337 1.00000 183 -3.3326 1.00000 184 -3.3300 1.00000 185 -3.3283 1.00000 186 -3.3255 1.00000 187 -3.3219 1.00000 188 -3.3213 1.00000 189 -3.3153 1.00000 190 -3.3138 1.00000 191 -3.3112 1.00000 192 -3.3094 1.00000 193 -3.2964 1.00000 194 -3.2145 1.00000 195 -3.1975 1.00000 196 -3.1960 1.00000 197 -3.1890 1.00000 198 -3.1841 1.00000 199 -3.1833 1.00000 200 -3.1736 1.00000 201 -3.1371 1.00000 202 -3.1360 1.00000 203 -3.1263 1.00000 204 -3.1192 1.00000 205 -3.1145 1.00000 206 -3.0886 1.00000 207 -3.0808 1.00000 208 -3.0396 1.00000 209 -3.0364 1.00000 210 -3.0332 1.00000 211 -3.0138 1.00000 212 -3.0113 1.00000 213 -3.0076 1.00000 214 -2.9911 1.00000 215 -2.9685 1.00000 216 -2.9174 1.00000 217 -2.6991 1.00000 218 -2.6350 1.00000 219 -2.6303 1.00000 220 -2.6291 1.00000 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| 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) -37.67151 E6 (eV) : -19.9040 E8 (eV) : -17.7675 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385557.65533384782.94143************ -209.28454 349.22700 159.07375 Hartree395696.28717395096.38807************ -78.84021 228.54974 188.41270 E(xc) -2991.68857 -2992.44264 -3011.05733 -0.51916 0.44671 -0.18182 Local ************************799191.43567 259.59608 -569.57742 -358.48399 n-local 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-.215E+01 0.256E-04 0.699E-04 0.168E-02 ----------------------------------------------------------------------------------------------- -.142E+02 0.149E+01 0.370E+02 0.242E-12 -.369E-12 0.523E-11 0.142E+02 -.149E+01 -.366E+02 0.251E-03 0.155E-03 -.430E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08671 6.40111 29.04949 -0.007184 0.006832 -0.197871 9.70094 8.80133 29.04946 -0.001596 -0.003352 -0.200103 8.31518 6.40111 29.04951 0.004606 0.006831 -0.195831 6.92921 8.80145 29.04899 -0.002098 0.003853 -0.228735 12.47254 4.00057 29.04965 -0.010911 -0.003393 -0.191708 11.08650 1.60015 29.04901 -0.022659 -0.006796 -0.229942 9.70093 4.00058 29.04904 -0.002412 -0.001638 -0.226803 2.77151 1.60023 29.04960 -0.009853 -0.000984 -0.194542 15.24437 8.80173 29.04910 -0.002749 0.023230 -0.222580 13.85847 6.40123 29.04960 -0.005104 0.015952 -0.192667 12.47269 8.80146 29.04908 0.000102 0.004817 -0.224517 5.54339 6.40120 29.04959 0.001267 0.013814 -0.191261 8.31536 1.60013 29.04903 0.017562 -0.007248 -0.228301 6.92939 4.00061 29.04958 0.010364 -0.000684 -0.192431 5.54349 1.60014 29.04961 0.008451 -0.006355 -0.192661 4.15746 4.00065 29.04934 -0.002842 0.002312 -0.211187 12.47255 7.20071 2.26560 -0.006424 -0.025608 0.172562 11.08700 4.80082 2.26549 0.014414 0.008289 0.166070 9.70096 7.20095 2.26628 0.002609 -0.009529 0.218252 2.77230 4.80006 2.26742 0.047350 -0.044147 0.291615 11.08651 9.60137 2.26553 -0.017728 -0.007322 0.167567 4.15716 2.40101 2.26714 -0.020650 0.046630 0.272443 8.31535 9.60148 2.26534 0.019516 -0.000312 0.155872 1.38703 2.40094 2.26649 0.084825 0.040181 0.229488 8.31517 4.80091 2.26530 0.007575 0.014427 0.155329 6.92942 7.20105 2.26540 0.015546 -0.003498 0.161255 5.54255 4.80022 2.26672 -0.053639 -0.033417 0.248940 4.15743 7.19998 2.26589 -0.001899 -0.075490 0.194403 9.70125 2.39991 2.26544 0.021433 -0.029693 0.161850 8.31529 0.00011 2.26544 0.017021 0.011349 0.162882 6.92826 2.40064 2.26582 -0.061763 0.021232 0.188344 11.08678 0.00018 2.26523 -0.001923 0.014851 0.150110 5.53359 3.19800 4.53591 -0.000851 0.004733 0.011212 4.15966 5.58853 4.54178 0.001921 -0.003444 0.019754 2.78467 3.20182 4.55039 0.001703 0.001827 0.014728 12.47317 5.59672 4.52375 0.003503 -0.004119 0.029237 6.93532 0.79631 4.51705 -0.000714 0.005864 0.030458 11.09119 7.99602 4.52130 0.005945 0.006428 0.021929 4.15880 0.79087 4.52126 0.000972 0.009318 0.031348 13.86374 7.99710 4.51610 0.001821 0.000295 0.030829 9.70248 5.59310 4.52472 0.001002 -0.008616 0.020821 8.32170 3.18908 4.51076 -0.003841 -0.001898 0.029483 6.93383 5.60016 4.51742 -0.005385 -0.007579 0.028463 11.09175 3.19301 4.51688 -0.001077 -0.002591 0.033132 8.31560 7.99583 4.52267 -0.007375 0.005833 0.022769 1.38567 0.79725 4.51633 -0.001413 0.004363 0.027864 5.54183 7.99998 4.51378 -0.003327 -0.000592 0.032416 9.70350 0.79447 4.52750 0.001971 0.005043 0.022160 6.95717 3.98594 6.78096 -0.009685 0.013365 0.036894 5.55637 1.56511 6.81356 -0.007748 0.016237 0.004014 4.15925 3.98153 6.88477 0.006552 -0.003790 -0.128707 8.32274 1.58478 6.83386 0.001246 0.004290 -0.008327 5.55891 6.40876 6.81149 -0.005120 -0.024501 0.012388 15.24817 8.79108 6.82700 0.003341 0.007717 -0.018193 13.85099 6.40491 6.82003 0.006945 -0.012358 -0.006717 12.47855 8.78770 6.82424 -0.003611 -0.000475 -0.019447 2.76596 1.56624 6.81634 0.008861 0.015920 0.000726 12.45434 3.99073 6.82033 0.016464 -0.001883 -0.007218 11.08903 1.58734 6.82666 -0.007431 -0.004272 -0.012339 9.70831 3.98793 6.82894 -0.007843 0.003172 -0.014025 9.70504 8.78233 6.82542 -0.004559 0.000987 -0.017552 8.32318 6.39091 6.83751 -0.007252 -0.008335 0.005207 6.93270 8.78814 6.82351 0.001473 -0.002194 -0.020115 11.08673 6.39075 6.82794 -0.001710 -0.000750 -0.017901 7.22347 3.38733 9.60567 0.147168 -0.185765 -0.031184 7.21974 4.89260 9.24941 0.220372 0.322928 -0.472723 5.18340 4.14150 9.38979 -0.313442 0.000473 -0.131605 3.78810 4.91006 9.32071 -0.021520 -0.003221 0.037262 6.77593 4.23148 9.82466 -0.602170 -0.062047 -1.764375 4.21548 4.05373 9.11744 0.007757 -0.000945 0.105233 8.47773 4.46618 11.73550 0.775708 0.580129 0.132461 6.44217 5.70579 12.50205 -0.168533 1.527651 -0.000780 7.04835 4.55015 11.91669 -0.071321 -2.172331 2.154578 ----------------------------------------------------------------------------------- total drift: 0.000111 0.000344 -0.004630 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9431431542 eV energy without entropy= -454.9455764507 energy(sigma->0) = -454.94395425 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.217 7.203 7.797 2 0.376 0.217 7.204 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.798 5 0.376 0.217 7.204 7.797 6 0.376 0.217 7.206 7.799 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.842 26 0.367 0.277 7.198 7.843 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.833 35 0.365 0.273 7.193 7.831 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.271 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.239 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.216 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.617 0.352 2.119 66 1.149 0.635 0.351 2.135 67 1.131 0.706 0.330 2.167 68 1.167 0.622 0.349 2.137 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.627 0.000 0.781 72 0.155 0.626 0.000 0.781 73 0.524 0.697 0.122 1.343 -------------------------------------------------- tot 29.45 21.54 462.37 513.35 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): 6407.787 User time (sec): 5171.776 System time (sec): 1236.011 Elapsed time (sec): 6411.930 Maximum memory used (kb): 212068. Average memory used (kb): N/A Minor page faults: 319309 Major page faults: 0 Voluntary context switches: 3591