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 2024.09.30 17:53:33 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.666 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79 19 2.79 4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.79 26 2.79 23 2.79 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.79 6 0.916 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.667 0.417 1.000- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.79 29 2.79 18 2.79 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 2.79 24 2.79 22 2.79 9 0.916 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79 28 2.79 10 0.916 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 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 2.79 21 2.79 17 2.79 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 2.79 28 2.79 27 2.79 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 2.79 29 2.79 31 2.79 14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 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 2.79 21 2.79 22 2.79 16 0.167 0.417 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 12 2.77 14 2.77 27 2.79 20 2.79 22 2.79 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 2.79 1 2.79 11 2.79 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.79 3 2.79 2 2.79 20 0.000 0.500 0.078- 36 2.76 22 2.77 24 2.77 27 2.77 28 2.77 34 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.80 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 15 2.79 2 2.79 11 2.79 22 0.250 0.250 0.078- 33 2.76 39 2.76 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.77 16 2.79 8 2.79 15 2.79 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77 32 2.77 8 2.79 2 2.79 4 2.79 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 35 2.79 5 2.79 6 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.78 14 2.79 3 2.79 7 2.79 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.79 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 33 2.77 25 2.78 26 2.78 16 2.79 14 2.79 12 2.79 28 0.000 0.749 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.78 9 2.79 13 2.79 11 2.79 31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.79 13 2.79 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 2.78 28 2.78 6 2.79 9 2.79 4 2.79 33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78 28 2.78 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 2.77 22 2.77 20 2.78 44 2.78 46 2.78 58 2.79 24 2.79 57 2.79 51 2.81 36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.79 58 2.80 64 2.80 37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 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 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.81 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.334 0.583 0.156- 25 2.76 27 2.76 26 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 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.333 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.78 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77 44 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.63 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.81 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 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 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 36 2.79 51 2.80 40 2.80 56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 0.165 0.235- 58 2.76 57 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.81 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.82 45 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 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 0.477 0.353 0.330- 69 0.98 66 1.56 67 2.21 66 0.398 0.512 0.318- 69 0.99 65 1.56 67 2.20 49 2.63 67 0.252 0.432 0.323- 70 1.01 68 1.59 66 2.20 65 2.21 51 2.71 68 0.086 0.514 0.321- 70 0.98 67 1.59 51 2.64 69 0.390 0.440 0.336- 65 0.98 66 0.99 70 0.168 0.424 0.314- 68 0.98 67 1.01 71 0.532 0.466 0.405- 72 0.286 0.594 0.429- 73 0.403 0.471 0.413- 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 11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552 length of vectors 11.086899970 11.086899968 29.052410060 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666489170 0.666638830 0.999637710 0.416565350 0.916561520 0.999632220 0.416560550 0.666641460 0.999634220 0.166524350 0.916626890 0.999562420 0.916521070 0.416573500 0.999675940 0.916463470 0.166574010 0.999575890 0.666558500 0.416570700 0.999572510 0.166505460 0.166605500 0.999670650 0.916465440 0.916727120 0.999580380 0.916479770 0.666674480 0.999659640 0.666540220 0.916620290 0.999580410 0.166518770 0.666668470 0.999648730 0.666659470 0.166553040 0.999574550 0.416602450 0.416584490 0.999651250 0.416603910 0.166555490 0.999665790 0.166526680 0.416599070 0.999630960 0.749943720 0.749765930 0.078216900 0.749958490 0.499954570 0.078201940 0.499935610 0.749866200 0.078305120 0.000250660 0.499671750 0.078464030 0.499819860 0.999875090 0.078210370 0.249660270 0.250180070 0.078431890 0.249993630 0.999932900 0.078182200 0.000227250 0.250174120 0.078348650 0.499900750 0.499988030 0.078166630 0.249963520 0.749918880 0.078180290 0.249728950 0.499738930 0.078354320 0.000094770 0.749492760 0.078243910 0.750090430 0.249774790 0.078195930 0.749929680 0.999988450 0.078191890 0.499507040 0.250042860 0.078241470 0.999859970 0.000026220 0.078159090 0.332445030 0.333015590 0.156215800 0.084033710 0.582045910 0.156416060 0.084337460 0.333440180 0.156778350 0.833482040 0.582820970 0.155835650 0.583931140 0.082913890 0.155594650 0.583891860 0.832760630 0.155726110 0.333791810 0.082344280 0.155758770 0.833891310 0.832867970 0.155549440 0.583794970 0.582413050 0.155831220 0.584387590 0.332083650 0.155363230 0.333665120 0.583194420 0.155582000 0.834055620 0.332488010 0.155598860 0.333492760 0.832752580 0.155764390 0.083347960 0.083008700 0.155570520 0.083114550 0.833175550 0.155457450 0.833732050 0.082722770 0.155930580 0.419749650 0.415127990 0.233349080 0.419407520 0.163093500 0.234580360 0.167628980 0.414664250 0.236890020 0.667978360 0.165068470 0.235249310 0.167530300 0.667371280 0.234467450 0.917384730 0.915615110 0.234985810 0.915663220 0.667020550 0.234765970 0.667738120 0.915222530 0.234900540 0.167771180 0.163187870 0.234697760 0.915441920 0.415591930 0.234808640 0.917367180 0.165274380 0.234999830 0.667769280 0.415332120 0.235071400 0.417854810 0.914665450 0.234944210 0.417766420 0.665518160 0.235387690 0.167541170 0.915253970 0.234863670 0.667039600 0.665563520 0.235028240 0.477254260 0.352988830 0.329933680 0.397654800 0.511594360 0.317629270 0.251556980 0.432235450 0.322929600 0.085992360 0.513522550 0.320800710 0.390421820 0.440183440 0.335815290 0.167874160 0.423548390 0.313983540 0.531921750 0.466258010 0.404525440 0.286197590 0.593637020 0.428806950 0.402813850 0.470565710 0.413345940 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 11.086899970 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000 5.543449970 9.601537030 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410060 0.000000000 0.000000000 0.034420552 length of vectors 11.086899970 11.086899968 29.052410060 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) 0.66648917 0.66663883 0.99963771 0.41656535 0.91656152 0.99963222 0.41656055 0.66664146 0.99963422 0.16652435 0.91662689 0.99956242 0.91652107 0.41657350 0.99967594 0.91646347 0.16657401 0.99957589 0.66655850 0.41657070 0.99957251 0.16650546 0.16660550 0.99967065 0.91646544 0.91672712 0.99958038 0.91647977 0.66667448 0.99965964 0.66654022 0.91662029 0.99958041 0.16651877 0.66666847 0.99964873 0.66665947 0.16655304 0.99957455 0.41660245 0.41658449 0.99965125 0.41660391 0.16655549 0.99966579 0.16652668 0.41659907 0.99963096 0.74994372 0.74976593 0.07821690 0.74995849 0.49995457 0.07820194 0.49993561 0.74986620 0.07830512 0.00025066 0.49967175 0.07846403 0.49981986 0.99987509 0.07821037 0.24966027 0.25018007 0.07843189 0.24999363 0.99993290 0.07818220 0.00022725 0.25017412 0.07834865 0.49990075 0.49998803 0.07816663 0.24996352 0.74991888 0.07818029 0.24972895 0.49973893 0.07835432 0.00009477 0.74949276 0.07824391 0.75009043 0.24977479 0.07819593 0.74992968 0.99998845 0.07819189 0.49950704 0.25004286 0.07824147 0.99985997 0.00002622 0.07815909 0.33244503 0.33301559 0.15621580 0.08403371 0.58204591 0.15641606 0.08433746 0.33344018 0.15677835 0.83348204 0.58282097 0.15583565 0.58393114 0.08291389 0.15559465 0.58389186 0.83276063 0.15572611 0.33379181 0.08234428 0.15575877 0.83389131 0.83286797 0.15554944 0.58379497 0.58241305 0.15583122 0.58438759 0.33208365 0.15536323 0.33366512 0.58319442 0.15558200 0.83405562 0.33248801 0.15559886 0.33349276 0.83275258 0.15576439 0.08334796 0.08300870 0.15557052 0.08311455 0.83317555 0.15545745 0.83373205 0.08272277 0.15593058 0.41974965 0.41512799 0.23334908 0.41940752 0.16309350 0.23458036 0.16762898 0.41466425 0.23689002 0.66797836 0.16506847 0.23524931 0.16753030 0.66737128 0.23446745 0.91738473 0.91561511 0.23498581 0.91566322 0.66702055 0.23476597 0.66773812 0.91522253 0.23490054 0.16777118 0.16318787 0.23469776 0.91544192 0.41559193 0.23480864 0.91736718 0.16527438 0.23499983 0.66776928 0.41533212 0.23507140 0.41785481 0.91466545 0.23494421 0.41776642 0.66551816 0.23538769 0.16754117 0.91525397 0.23486367 0.66703960 0.66556352 0.23502824 0.47725426 0.35298883 0.32993368 0.39765480 0.51159436 0.31762927 0.25155698 0.43223545 0.32292960 0.08599236 0.51352255 0.32080071 0.39042182 0.44018344 0.33581529 0.16787416 0.42354839 0.31398354 0.53192175 0.46625801 0.40452544 0.28619759 0.59363702 0.42880695 0.40281385 0.47056571 0.41334594 position of ions in cartesian coordinates (Angst): 11.08477776 6.40075741 29.04188466 9.69933130 8.80039937 29.04172516 8.31385873 6.40078266 29.04178327 6.92751412 8.80102703 29.03969731 12.47063178 3.99974589 29.04299534 11.08413351 1.59936653 29.04008864 9.69930625 3.99971900 29.03999045 2.76959863 1.59966888 29.04284165 15.24259159 8.80198939 29.04021909 13.85659616 6.40109971 29.04252178 12.47110346 8.80096366 29.04021996 5.54182026 6.40104200 29.04220482 8.31446530 1.59916518 29.04004971 6.92814497 3.99985141 29.04227803 5.54213790 1.59918870 29.04270045 4.15566075 3.99999140 29.04168856 12.47084093 7.19890534 2.27238945 11.08618791 4.80033232 2.27195483 9.69958186 7.19986809 2.27495246 2.77268439 4.79761681 2.27956917 11.08421033 9.60033770 2.27219974 4.15481914 2.40211321 2.27863543 8.31473237 9.60089277 2.27138133 1.38934722 2.40205608 2.27621711 8.31400824 4.80065358 2.27092899 6.92845834 7.20037390 2.27132584 5.53899764 4.79826184 2.27638183 4.15582632 7.19628249 2.27317416 9.70079162 2.39822190 2.27178022 13.85778129 9.60142613 2.27166285 6.92408467 2.40079578 2.27310327 11.08549282 0.00025175 2.27070993 5.53184006 3.19746152 4.53844548 4.15821572 5.58853536 4.54426352 2.78344994 3.20153824 4.55478891 12.47157089 5.59597713 4.52740121 6.93361514 0.79610079 4.52039957 11.08991753 7.99578203 4.52421880 4.15718780 0.79063165 4.52516766 13.86223146 7.99681266 4.51908612 9.70105404 5.59206047 4.52727250 8.31993585 3.18851346 4.51367627 6.93222090 5.59956282 4.52003206 11.09022188 3.19239594 4.52052189 8.31372314 7.99570473 4.52533093 1.38422507 0.79701111 4.51969854 5.54014968 7.99976590 4.51641358 9.70207338 0.79426574 4.53015915 6.95496363 3.98586677 6.77935316 5.55402988 1.56594828 6.81512481 4.15715626 3.98141415 6.88222600 8.32085806 1.58491103 6.83455942 5.55693098 6.40779006 6.81184450 15.24661929 8.79131238 6.82690411 13.84946157 6.40442251 6.82051723 12.47663605 8.78754301 6.82442681 2.76468608 1.56685438 6.81853556 12.45322607 3.99032131 6.82175689 11.08694842 1.58688808 6.82731143 9.70586404 3.98782673 6.82939071 9.70311664 8.78219419 6.82569553 8.32100113 6.38999726 6.83857969 6.93117679 8.78784488 6.82335565 11.08491940 6.39043278 6.82813680 7.24804616 3.38923532 9.58536856 7.24475673 4.91209219 9.22789580 5.18506267 4.15012468 9.38188316 3.80007526 4.93060578 9.32003377 6.76870254 4.22643760 9.75624351 4.20912333 4.06671555 9.12197856 8.48204119 4.47679355 11.75243896 6.46384117 5.69982783 12.45787535 7.07451433 4.51815409 12.00869575 -------------------------------------------------------------------------------------------------------- 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) : 0.4222085E+04 (-0.2538623E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14406.695029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004234 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64795006 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -400181.86860586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22622682 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00034148 eigenvalues EBANDS = 2456.63424053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.08471716 eV energy without entropy = 4222.08437568 energy(sigma->0) = 4222.08460333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327026E+04 (-0.3928363E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14406.695029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004234 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64795006 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -400181.86860586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22622682 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00243302 eigenvalues EBANDS = -1870.38891148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.94120935 eV energy without entropy = -104.93877633 energy(sigma->0) = -104.94039835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3216449E+03 (-0.3012092E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14406.695029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004234 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64795006 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -400181.86860586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22622682 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00782408 eigenvalues EBANDS = -2192.04410141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.58614217 eV energy without entropy = -426.59396626 energy(sigma->0) = -426.58875020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8504079E+01 (-0.8357663E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14406.695029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004234 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64795006 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -400181.86860586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22622682 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01629425 eigenvalues EBANDS = -2200.55665022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09022082 eV energy without entropy = -435.10651507 energy(sigma->0) = -435.09565224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11296 total energy-change (2. order) :-0.2819080E+00 (-0.2812456E+00) number of electron 674.0000014 magnetization 69.8830976 augmentation part 188.3786670 magnetization 53.6014872 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14406.695029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10181E+02 rms(broyden)= 0.10180E+02 rms(prec ) = 0.10253E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64795006 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -400181.86860586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22622682 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01631315 eigenvalues EBANDS = -2200.83857710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.37212881 eV energy without entropy = -435.38844195 energy(sigma->0) = -435.37756652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9694 total energy-change (2. order) : 0.4717130E+02 (-0.1082613E+02) number of electron 674.0000015 magnetization 66.9782464 augmentation part 199.5098264 magnetization 50.9756458 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.831688 electrons x Angstroem Tr[quadrupol] -14392.511781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020236 eV added-field ion interaction 17.525837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72670E+01 rms(broyden)= 0.72664E+01 rms(prec ) = 0.77601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9265 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.15778456 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399329.63644460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.43378706 PAW double counting = 52255.74590423 -50547.91069791 entropy T*S EENTRO = 0.01762547 eigenvalues EBANDS = -2938.60142744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.20082822 eV energy without entropy = -388.21845368 energy(sigma->0) = -388.20670337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11401 total energy-change (2. order) :-0.4150844E+03 (-0.4572451E+02) number of electron 674.0000013 magnetization 65.3848422 augmentation part 181.8361526 magnetization 45.6937913 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.576010 electrons x Angstroem Tr[quadrupol] -14411.272068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.265109 eV added-field ion interaction -158.194007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14803E+02 rms(broyden)= 0.14803E+02 rms(prec ) = 0.19808E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6277 1.0967 0.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1194.19306768 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -400224.70792440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.53687858 PAW double counting = 56446.02715759 -54772.66151126 entropy T*S EENTRO = -0.00171399 eigenvalues EBANDS = -2240.26380539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -803.28521076 eV energy without entropy = -803.28349678 energy(sigma->0) = -803.28463943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10037 total energy-change (2. order) : 0.3026553E+03 (-0.1181478E+02) number of electron 674.0000015 magnetization 62.6352981 augmentation part 195.8432131 magnetization 50.3348812 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.297023 electrons x Angstroem Tr[quadrupol] -14410.326202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.154360 eV added-field ion interaction 68.964607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92135E+01 rms(broyden)= 0.92132E+01 rms(prec ) = 0.10436E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6420 1.4289 0.3339 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.46243143 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399944.16635936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.38394721 PAW double counting = 58509.15597473 -56860.91470191 entropy T*S EENTRO = -0.01827531 eigenvalues EBANDS = -2421.12552986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -500.62987263 eV energy without entropy = -500.61159732 energy(sigma->0) = -500.62378086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.8910569E+02 (-0.6961049E+01) number of electron 674.0000015 magnetization 60.2656380 augmentation part 200.7522806 magnetization 48.1459464 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.290179 electrons x Angstroem Tr[quadrupol] -14389.290201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002463 eV added-field ion interaction -6.114826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55228E+01 rms(broyden)= 0.55227E+01 rms(prec ) = 0.72153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 1.7009 0.6248 0.3917 0.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.53489444 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399317.80795953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08044082 PAW double counting = 61244.00329205 -59624.63836503 entropy T*S EENTRO = 0.00033087 eigenvalues EBANDS = -2859.28946123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.52418717 eV energy without entropy = -411.52451804 energy(sigma->0) = -411.52429746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10336 total energy-change (2. order) : 0.1400273E+02 (-0.4427807E+01) number of electron 674.0000015 magnetization 58.5910036 augmentation part 199.9294428 magnetization 43.8810549 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.433417 electrons x Angstroem Tr[quadrupol] -14413.677425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.173235 eV added-field ion interaction -65.799241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46030E+01 rms(broyden)= 0.46025E+01 rms(prec ) = 0.65391E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6890 1.8587 0.6512 0.4030 0.4030 0.1289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.67970779 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399917.88044519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11689199 PAW double counting = 61679.80845294 -60052.97746619 entropy T*S EENTRO = -0.02254668 eigenvalues EBANDS = -2192.83869468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.52145959 eV energy without entropy = -397.49891291 energy(sigma->0) = -397.51394403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.1007982E+02 (-0.2412627E+01) number of electron 674.0000015 magnetization 56.8740765 augmentation part 199.4724802 magnetization 41.2713068 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.797149 electrons x Angstroem Tr[quadrupol] -14424.952352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018590 eV added-field ion interaction -26.311575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45414E+01 rms(broyden)= 0.45411E+01 rms(prec ) = 0.57402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 2.1446 0.7226 0.4149 0.4149 0.1313 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.32201896 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -400149.66863976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.63312337 PAW double counting = 62200.68744152 -60575.47991492 entropy T*S EENTRO = -0.00643000 eigenvalues EBANDS = -1991.52187863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.44163903 eV energy without entropy = -387.43520904 energy(sigma->0) = -387.43949570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9964 total energy-change (2. order) : 0.1301115E+02 (-0.7594779E+00) number of electron 674.0000015 magnetization 55.9066125 augmentation part 200.4955151 magnetization 39.8563958 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.072093 electrons x Angstroem Tr[quadrupol] -14416.420414 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction -2.809796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27866E+01 rms(broyden)= 0.27858E+01 rms(prec ) = 0.34825E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6372 2.0783 0.6216 0.6216 0.3789 0.3789 0.1302 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.84223555 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399955.77668295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92587307 PAW double counting = 62999.98866447 -61383.98990871 entropy T*S EENTRO = 0.00233349 eigenvalues EBANDS = -2185.01564898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.43049364 eV energy without entropy = -374.43282713 energy(sigma->0) = -374.43127147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) :-0.6497367E+00 (-0.3441964E+00) number of electron 674.0000015 magnetization 55.2577752 augmentation part 200.8384782 magnetization 39.3294742 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.195827 electrons x Angstroem Tr[quadrupol] -14411.457789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001122 eV added-field ion interaction 5.295140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23355E+01 rms(broyden)= 0.23354E+01 rms(prec ) = 0.29635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5964 2.0850 0.5145 0.5145 0.4375 0.4375 0.4319 0.1305 0.2202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.94620168 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399839.76338466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.37011055 PAW double counting = 62811.87457879 -61194.64186718 entropy T*S EENTRO = -0.00531575 eigenvalues EBANDS = -2309.45319420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.08023034 eV energy without entropy = -375.07491459 energy(sigma->0) = -375.07845842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10117 total energy-change (2. order) : 0.9091051E+00 (-0.1350885E+00) number of electron 674.0000015 magnetization 53.8941485 augmentation part 200.8864306 magnetization 37.9008159 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.241279 electrons x Angstroem Tr[quadrupol] -14408.565787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001703 eV added-field ion interaction 8.683821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15058E+01 rms(broyden)= 0.15058E+01 rms(prec ) = 0.17635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6248 2.1334 0.7663 0.7663 0.5876 0.4005 0.4005 0.1304 0.2407 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.33430229 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399776.13266287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.65869252 PAW double counting = 62798.19082853 -61180.83607213 entropy T*S EENTRO = -0.01153188 eigenvalues EBANDS = -2373.96732207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.17112519 eV energy without entropy = -374.15959331 energy(sigma->0) = -374.16728123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.3639366E+01 (-0.1361798E+00) number of electron 674.0000015 magnetization 51.9207551 augmentation part 201.0367300 magnetization 35.9241970 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.338591 electrons x Angstroem Tr[quadrupol] -14403.089185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003354 eV added-field ion interaction 12.186144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12771E+01 rms(broyden)= 0.12770E+01 rms(prec ) = 0.14338E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6327 2.1044 0.9343 0.9343 0.5261 0.5261 0.3643 0.3643 0.1304 0.2344 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.83497417 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399669.43543107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.42642090 PAW double counting = 62889.94345239 -61273.53806242 entropy T*S EENTRO = -0.00524159 eigenvalues EBANDS = -2483.62924421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.81049140 eV energy without entropy = -377.80524981 energy(sigma->0) = -377.80874420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10520 total energy-change (2. order) :-0.5290937E+01 (-0.1316619E+00) number of electron 674.0000015 magnetization 49.2690859 augmentation part 200.9627976 magnetization 33.9602708 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.496268 electrons x Angstroem Tr[quadrupol] -14401.290895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007205 eV added-field ion interaction 31.187129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14084E+01 rms(broyden)= 0.14083E+01 rms(prec ) = 0.17180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6511 1.8499 1.1506 1.1506 0.6835 0.6835 0.3739 0.3739 0.1304 0.3250 0.2479 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.83210792 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399630.68783547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.57833259 PAW double counting = 62856.84283811 -61238.93552048 entropy T*S EENTRO = -0.02082970 eigenvalues EBANDS = -2545.30316161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10142822 eV energy without entropy = -383.08059851 energy(sigma->0) = -383.09448498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11105 total energy-change (2. order) :-0.4447189E+01 (-0.1916995E+00) number of electron 674.0000015 magnetization 47.3148164 augmentation part 200.5735408 magnetization 32.3264548 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.632554 electrons x Angstroem Tr[quadrupol] -14401.654273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011706 eV added-field ion interaction 43.526436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99360E+00 rms(broyden)= 0.99357E+00 rms(prec ) = 0.11157E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6598 1.7639 1.7639 0.9625 0.6867 0.6867 0.5369 0.3599 0.3599 0.1304 0.2535 0.2245 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.16691434 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399647.24953871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.86476255 PAW double counting = 62728.01277152 -61106.78672886 entropy T*S EENTRO = 0.00066168 eigenvalues EBANDS = -2546.15009995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.54861700 eV energy without entropy = -387.54927868 energy(sigma->0) = -387.54883756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10371 total energy-change (2. order) :-0.2852609E+01 (-0.6762619E-01) number of electron 674.0000015 magnetization 44.9692051 augmentation part 200.4632519 magnetization 30.4193051 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.780774 electrons x Angstroem Tr[quadrupol] -14400.490580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017834 eV added-field ion interaction 32.759701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66458E+00 rms(broyden)= 0.66456E+00 rms(prec ) = 0.69800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6715 1.9214 1.9214 0.9295 0.6614 0.6614 0.6770 0.3778 0.3778 0.4023 0.1304 0.2397 0.2397 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.39405089 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399645.98777819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.70894581 PAW double counting = 62732.15676379 -61110.29445834 entropy T*S EENTRO = -0.00862360 eigenvalues EBANDS = -2537.96276636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.40122555 eV energy without entropy = -390.39260195 energy(sigma->0) = -390.39835102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.3505781E+01 (-0.6026031E-01) number of electron 674.0000015 magnetization 42.2065051 augmentation part 200.5025548 magnetization 28.4138157 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.880542 electrons x Angstroem Tr[quadrupol] -14398.778629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022683 eV added-field ion interaction 26.436937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66930E+00 rms(broyden)= 0.66929E+00 rms(prec ) = 0.73694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 2.0834 2.0834 0.8727 0.8727 0.7073 0.7073 0.6180 0.3752 0.3752 0.1304 0.3218 0.2459 0.2320 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.06643731 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399618.41912655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.17430244 PAW double counting = 62782.54985967 -61161.25646225 entropy T*S EENTRO = -0.01265266 eigenvalues EBANDS = -2559.60200504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.90700666 eV energy without entropy = -393.89435400 energy(sigma->0) = -393.90278910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11283 total energy-change (2. order) :-0.2781030E+01 (-0.7074759E-01) number of electron 674.0000015 magnetization 38.7776126 augmentation part 200.5221961 magnetization 25.9470760 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.914199 electrons x Angstroem Tr[quadrupol] -14398.740400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024450 eV added-field ion interaction 43.813181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71084E+00 rms(broyden)= 0.71083E+00 rms(prec ) = 0.81607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7301 2.2614 2.2614 1.0891 1.0891 0.6843 0.6843 0.5910 0.4506 0.3686 0.3686 0.1304 0.3118 0.2420 0.2295 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.44091410 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399601.33532539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.24984294 PAW double counting = 62780.47811839 -61159.46589966 entropy T*S EENTRO = -0.01380791 eigenvalues EBANDS = -2594.63451938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.68803648 eV energy without entropy = -396.67422857 energy(sigma->0) = -396.68343384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11849 total energy-change (2. order) :-0.3122915E+01 (-0.1047770E+00) number of electron 674.0000015 magnetization 35.4593020 augmentation part 200.4381402 magnetization 23.9736203 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.919745 electrons x Angstroem Tr[quadrupol] -14399.163868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024748 eV added-field ion interaction 46.823140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66332E+00 rms(broyden)= 0.66331E+00 rms(prec ) = 0.73728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7584 2.5125 2.5125 1.2386 1.2386 0.6660 0.6660 0.5964 0.5964 0.3700 0.3700 0.1304 0.3427 0.1894 0.2378 0.2378 0.2298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.45057610 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399605.97812394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.05590576 PAW double counting = 62729.20799741 -61107.94999876 entropy T*S EENTRO = -0.01434879 eigenvalues EBANDS = -2594.17559997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.81095176 eV energy without entropy = -399.79660297 energy(sigma->0) = -399.80616883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11902 total energy-change (2. order) :-0.2971051E+01 (-0.8855090E-01) number of electron 674.0000015 magnetization 29.6923893 augmentation part 200.3388438 magnetization 19.3827815 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.870638 electrons x Angstroem Tr[quadrupol] -14399.464150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022176 eV added-field ion interaction 41.725503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57578E+00 rms(broyden)= 0.57577E+00 rms(prec ) = 0.63827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 3.9408 2.2967 1.3392 1.3392 0.6685 0.6685 0.6822 0.6822 0.3716 0.3716 0.4238 0.1304 0.2977 0.2446 0.2315 0.1893 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.35551134 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399615.50294660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.87273192 PAW double counting = 62655.09257992 -61033.36663195 entropy T*S EENTRO = -0.01661703 eigenvalues EBANDS = -2580.80927093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.78200291 eV energy without entropy = -402.76538587 energy(sigma->0) = -402.77646390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12914 total energy-change (2. order) :-0.4556409E+01 (-0.1995665E+00) number of electron 674.0000015 magnetization 25.9644405 augmentation part 200.1324729 magnetization 17.8896777 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.719433 electrons x Angstroem Tr[quadrupol] -14400.221048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015142 eV added-field ion interaction 30.185956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63492E+00 rms(broyden)= 0.63491E+00 rms(prec ) = 0.74921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8535 4.6493 2.3633 1.3782 1.3782 0.6761 0.6761 0.6976 0.6976 0.5148 0.3715 0.3715 0.1304 0.3051 0.3051 0.2372 0.2333 0.1894 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.82299834 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399636.38435399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.58242702 PAW double counting = 62533.53190675 -60911.11310693 entropy T*S EENTRO = -0.02458569 eigenvalues EBANDS = -2550.34633813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.33841220 eV energy without entropy = -407.31382651 energy(sigma->0) = -407.33021697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12035 total energy-change (2. order) :-0.2198608E+01 (-0.7849781E-01) number of electron 674.0000015 magnetization 24.6570828 augmentation part 200.0196947 magnetization 18.3651626 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.553749 electrons x Angstroem Tr[quadrupol] -14401.363020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008971 eV added-field ion interaction 19.929829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70551E+00 rms(broyden)= 0.70551E+00 rms(prec ) = 0.85778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8093 4.6180 2.3471 1.3724 1.3724 0.6751 0.6751 0.7012 0.7012 0.5143 0.3714 0.3714 0.1304 0.3059 0.3059 0.2382 0.2328 0.1896 0.1890 0.0642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.57304187 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399658.80565900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.98781447 PAW double counting = 62451.77663914 -60829.03951412 entropy T*S EENTRO = -0.02144365 eigenvalues EBANDS = -2518.60053902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.53701989 eV energy without entropy = -409.51557624 energy(sigma->0) = -409.52987200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.2278755E+00 (-0.1095058E-01) number of electron 674.0000015 magnetization 24.5871047 augmentation part 199.9863572 magnetization 18.8868589 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.520985 electrons x Angstroem Tr[quadrupol] -14403.246917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007941 eV added-field ion interaction 40.512538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64808E+00 rms(broyden)= 0.64808E+00 rms(prec ) = 0.77537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7998 4.5886 2.3336 1.3654 1.3654 0.6770 0.6770 0.7116 0.7116 0.4938 0.5376 0.3713 0.3713 0.3141 0.3141 0.1304 0.2364 0.2341 0.1890 0.1871 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.15678129 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399670.66210452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.82685013 PAW double counting = 62417.58999822 -60794.73363582 entropy T*S EENTRO = -0.02067878 eigenvalues EBANDS = -2527.51474631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76489535 eV energy without entropy = -409.74421658 energy(sigma->0) = -409.75800243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11123 total energy-change (2. order) :-0.1207274E+00 (-0.1374933E-02) number of electron 674.0000015 magnetization 24.8101567 augmentation part 199.9848188 magnetization 19.1499950 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.544599 electrons x Angstroem Tr[quadrupol] -14403.895894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008677 eV added-field ion interaction 53.722997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63120E+00 rms(broyden)= 0.63120E+00 rms(prec ) = 0.74786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7701 4.6026 2.3320 1.3676 1.3676 0.5889 0.6778 0.6778 0.7099 0.7099 0.5418 0.3712 0.3712 0.3134 0.3134 0.1304 0.2360 0.2343 0.1889 0.1867 0.1693 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.36650373 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399671.21214820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69103152 PAW double counting = 62416.12753797 -60793.27275441 entropy T*S EENTRO = -0.02131406 eigenvalues EBANDS = -2540.15711975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88562278 eV energy without entropy = -409.86430872 energy(sigma->0) = -409.87851810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10279 total energy-change (2. order) : 0.2977538E-01 (-0.3272501E-03) number of electron 674.0000015 magnetization 25.1036871 augmentation part 199.9807963 magnetization 19.3172137 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.587530 electrons x Angstroem Tr[quadrupol] -14404.264081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010099 eV added-field ion interaction 64.969887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57725E+00 rms(broyden)= 0.57725E+00 rms(prec ) = 0.66175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7383 4.6054 2.3326 1.3679 1.3679 0.6778 0.6778 0.7095 0.7095 0.5387 0.5425 0.3711 0.3711 0.3134 0.3134 0.0780 0.2354 0.2349 0.1304 0.1889 0.1870 0.1539 0.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.61197239 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399671.94496630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66894340 PAW double counting = 62422.87730891 -60800.01918616 entropy T*S EENTRO = -0.02423888 eigenvalues EBANDS = -2550.61832118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85584740 eV energy without entropy = -409.83160852 energy(sigma->0) = -409.84776777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10526 total energy-change (2. order) :-0.1546340E+00 (-0.3287187E-03) number of electron 674.0000015 magnetization 27.7120000 augmentation part 199.9813844 magnetization 21.7526642 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.615912 electrons x Angstroem Tr[quadrupol] -14404.513908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011098 eV added-field ion interaction 71.783673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54730E+00 rms(broyden)= 0.54730E+00 rms(prec ) = 0.61507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8445 4.5985 2.6381 2.2968 1.3454 1.3454 0.6836 0.6836 0.7325 0.7325 0.4968 0.4968 0.5448 0.3707 0.3707 0.1304 0.3243 0.3243 0.2486 0.2486 0.2272 0.2092 0.1889 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.42475946 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399671.80262374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.49062198 PAW double counting = 62429.88433397 -60807.03160348 entropy T*S EENTRO = -0.02589579 eigenvalues EBANDS = -2557.54271427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01048145 eV energy without entropy = -409.98458566 energy(sigma->0) = -410.00184952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16212 total energy-change (2. order) : 0.8027837E+00 (-0.1737152E-01) number of electron 674.0000015 magnetization 32.1702657 augmentation part 200.0068690 magnetization 24.6536600 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.681962 electrons x Angstroem Tr[quadrupol] -14402.615941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013606 eV added-field ion interaction 50.995668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48448E+00 rms(broyden)= 0.48448E+00 rms(prec ) = 0.52290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0239 5.8518 5.7158 2.2974 1.3873 1.3873 0.8650 0.8650 0.6780 0.6780 0.6984 0.4872 0.4872 0.3817 0.3817 0.3597 0.3597 0.1304 0.2966 0.2502 0.2338 0.2338 0.1890 0.1906 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.63424572 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399663.63986980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.25546117 PAW double counting = 62484.31685807 -60861.50795143 entropy T*S EENTRO = -0.02397482 eigenvalues EBANDS = -2544.83510705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.20769771 eV energy without entropy = -409.18372289 energy(sigma->0) = -409.19970610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17824 total energy-change (2. order) :-0.9301502E-01 (-0.4787249E-01) number of electron 674.0000015 magnetization 35.4899616 augmentation part 199.9550512 magnetization 25.7747527 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.909530 electrons x Angstroem Tr[quadrupol] -14402.257241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024201 eV added-field ion interaction 49.016839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76966E+00 rms(broyden)= 0.76962E+00 rms(prec ) = 0.95897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0397 7.1607 5.5983 2.3172 1.3952 1.3952 0.8765 0.8765 0.6759 0.6759 0.6010 0.5835 0.4630 0.3858 0.3858 0.3741 0.3741 0.1304 0.3004 0.2471 0.2390 0.2312 0.1905 0.1887 0.1713 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.64482208 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399682.51508735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.11134760 PAW double counting = 62565.93992811 -60943.14965094 entropy T*S EENTRO = -0.01391940 eigenvalues EBANDS = -2524.91079326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.30071274 eV energy without entropy = -409.28679334 energy(sigma->0) = -409.29607294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16626 total energy-change (2. order) : 0.2980627E+00 (-0.1572319E-01) number of electron 674.0000015 magnetization 25.5033855 augmentation part 199.9297420 magnetization 14.9150511 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.025738 electrons x Angstroem Tr[quadrupol] -14401.352298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030781 eV added-field ion interaction 43.037888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10220E+01 rms(broyden)= 0.10220E+01 rms(prec ) = 0.13148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 7.0676 2.8678 2.2795 1.4191 1.4191 1.0147 0.8085 0.8085 0.7859 0.6776 0.6776 0.4966 0.4357 0.4103 0.4103 0.3712 0.3712 0.1304 0.3110 0.2531 0.2531 0.2314 0.2314 0.1891 0.1905 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.65929172 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399683.49370254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.99020218 PAW double counting = 62621.46913814 -60998.73987792 entropy T*S EENTRO = -0.00272068 eigenvalues EBANDS = -2518.47762135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.00265002 eV energy without entropy = -408.99992934 energy(sigma->0) = -409.00174312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17854 total energy-change (2. order) :-0.1406182E+01 (-0.1510739E+00) number of electron 674.0000015 magnetization 19.8602384 augmentation part 199.9011280 magnetization 13.0216190 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.614809 electrons x Angstroem Tr[quadrupol] -14403.991776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011058 eV added-field ion interaction 23.961772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66871E+00 rms(broyden)= 0.66868E+00 rms(prec ) = 0.77987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 8.4312 2.1636 2.1636 2.2736 1.4521 1.4521 0.8198 0.8198 0.6751 0.6751 0.6726 0.6726 0.4392 0.4392 0.3676 0.3676 0.3758 0.3758 0.1304 0.2892 0.2521 0.2331 0.2331 0.2017 0.1891 0.1903 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.60289804 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399711.82271013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.94272536 PAW double counting = 62449.40083892 -60826.32139128 entropy T*S EENTRO = -0.02569741 eigenvalues EBANDS = -2470.77813551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40883158 eV energy without entropy = -410.38313417 energy(sigma->0) = -410.40026578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17302 total energy-change (2. order) :-0.2083941E+01 (-0.5047869E-01) number of electron 674.0000015 magnetization 11.5966038 augmentation part 199.8394468 magnetization 7.3903654 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.329329 electrons x Angstroem Tr[quadrupol] -14406.223924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003173 eV added-field ion interaction 5.957235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67534E+00 rms(broyden)= 0.67532E+00 rms(prec ) = 0.75676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 10.7744 2.4612 2.4612 2.2780 1.4941 1.4941 0.9235 0.9235 0.6760 0.6760 0.6466 0.6466 0.4706 0.3954 0.3954 0.3668 0.3668 0.3578 0.3578 0.1304 0.2892 0.2494 0.2322 0.2322 0.1896 0.1896 0.1929 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.60624553 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399746.73763854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.92077343 PAW double counting = 62363.80432653 -60740.57352410 entropy T*S EENTRO = -0.02112607 eigenvalues EBANDS = -2418.08446940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49277220 eV energy without entropy = -412.47164613 energy(sigma->0) = -412.48573018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17566 total energy-change (2. order) :-0.1146277E+01 (-0.5175278E-01) number of electron 674.0000015 magnetization 5.1922662 augmentation part 199.8361892 magnetization 3.3824071 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.027088 electrons x Angstroem Tr[quadrupol] -14410.415733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.328355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59496E+00 rms(broyden)= 0.59495E+00 rms(prec ) = 0.67892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1395 13.4102 2.4113 2.4113 2.2191 1.5461 1.5461 0.9388 0.9388 0.6773 0.6773 0.6224 0.5766 0.5766 0.4176 0.4176 0.3696 0.3696 0.3894 0.3894 0.1304 0.2980 0.2587 0.2587 0.2322 0.2322 0.1891 0.1907 0.1693 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32380705 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399793.95332790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83737208 PAW double counting = 62242.58403183 -60619.08504127 entropy T*S EENTRO = 0.00846908 eigenvalues EBANDS = -2364.94700054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.63904924 eV energy without entropy = -413.64751832 energy(sigma->0) = -413.64187227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16976 total energy-change (2. order) :-0.5519587E+00 (-0.2458057E-01) number of electron 674.0000015 magnetization 4.3185143 augmentation part 199.8760452 magnetization 3.5303417 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.307880 electrons x Angstroem Tr[quadrupol] -14413.063783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002773 eV added-field ion interaction -3.732044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41003E+00 rms(broyden)= 0.41002E+00 rms(prec ) = 0.42429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 14.2178 2.3387 2.3387 2.1789 1.5769 1.5769 0.8973 0.8973 0.6784 0.6784 0.6450 0.5879 0.5879 0.4136 0.4136 0.3724 0.3724 0.3979 0.3979 0.1304 0.2937 0.2937 0.2880 0.2476 0.2309 0.2309 0.1910 0.1888 0.1687 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91736666 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399816.21079353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07525296 PAW double counting = 62177.35074875 -60553.99094826 entropy T*S EENTRO = 0.00795099 eigenvalues EBANDS = -2338.93322597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19100798 eV energy without entropy = -414.19895897 energy(sigma->0) = -414.19365831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13291 total energy-change (2. order) :-0.1644348E+00 (-0.1733846E-02) number of electron 674.0000015 magnetization 4.4676306 augmentation part 199.8911350 magnetization 3.8311954 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.344644 electrons x Angstroem Tr[quadrupol] -14412.901756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003475 eV added-field ion interaction -18.573703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36830E+00 rms(broyden)= 0.36829E+00 rms(prec ) = 0.37910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 14.5977 2.3533 2.3533 2.1487 1.6097 1.6097 0.8496 0.8496 0.6964 0.6964 0.6749 0.6749 0.5715 0.5715 0.5437 0.4122 0.4122 0.3695 0.3695 0.3667 0.3667 0.1304 0.2881 0.2454 0.2386 0.2327 0.2327 0.1908 0.1890 0.1691 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.07500614 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399817.40626786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83461369 PAW double counting = 62189.33014181 -60566.22450621 entropy T*S EENTRO = 0.00666014 eigenvalues EBANDS = -2322.56373087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35544274 eV energy without entropy = -414.36210288 energy(sigma->0) = -414.35766279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12814 total energy-change (2. order) :-0.1940928E+00 (-0.1581598E-02) number of electron 674.0000015 magnetization 3.8299078 augmentation part 199.8983581 magnetization 3.1816061 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.332326 electrons x Angstroem Tr[quadrupol] -14412.580387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003231 eV added-field ion interaction -24.850586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35140E+00 rms(broyden)= 0.35140E+00 rms(prec ) = 0.36776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1773 15.8810 2.3319 2.3319 2.0173 1.7373 1.7373 1.0514 1.0514 0.8902 0.8902 0.6781 0.6781 0.6095 0.6095 0.5352 0.4192 0.4192 0.3697 0.3697 0.3714 0.3714 0.1304 0.2945 0.2575 0.2575 0.2320 0.2320 0.1691 0.1891 0.1909 0.1909 0.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.79836664 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399816.03331591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59570232 PAW double counting = 62215.66317143 -60592.82502837 entropy T*S EENTRO = 0.00706148 eigenvalues EBANDS = -2317.34813357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54953557 eV energy without entropy = -414.55659704 energy(sigma->0) = -414.55188939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15058 total energy-change (2. order) :-0.6325671E+00 (-0.4451829E-02) number of electron 674.0000015 magnetization 2.7102604 augmentation part 199.9421439 magnetization 2.1688196 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.386808 electrons x Angstroem Tr[quadrupol] -14412.820212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004377 eV added-field ion interaction -31.232850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28046E+00 rms(broyden)= 0.28046E+00 rms(prec ) = 0.30123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2518 18.4939 2.1809 2.1809 2.1107 2.1107 1.6504 1.2395 1.2395 0.9592 0.9592 0.6782 0.6782 0.6254 0.6254 0.5735 0.4149 0.4149 0.3702 0.3702 0.4255 0.3846 0.3488 0.1304 0.2818 0.2531 0.2461 0.2317 0.2317 0.1890 0.1909 0.1829 0.1691 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.41495651 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399812.65541618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77190473 PAW double counting = 62265.34763325 -60643.19380185 entropy T*S EENTRO = 0.00434279 eigenvalues EBANDS = -2313.46436234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18210266 eV energy without entropy = -415.18644546 energy(sigma->0) = -415.18355026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15184 total energy-change (2. order) :-0.5802543E+00 (-0.4545115E-02) number of electron 674.0000015 magnetization 2.9527426 augmentation part 200.0163393 magnetization 2.6537412 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.427104 electrons x Angstroem Tr[quadrupol] -14413.236899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005337 eV added-field ion interaction -35.760878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19543E+00 rms(broyden)= 0.19542E+00 rms(prec ) = 0.21286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 19.6547 2.3084 2.3084 2.1558 2.1558 1.4730 1.3096 1.3096 1.0179 1.0179 0.6784 0.6784 0.6512 0.6512 0.6027 0.5123 0.4168 0.4168 0.3700 0.3700 0.3694 0.3694 0.1304 0.3151 0.2800 0.2497 0.2330 0.2324 0.2324 0.1890 0.1908 0.1816 0.1690 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.88596929 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399807.75434578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92709817 PAW double counting = 62309.49121144 -60688.09441892 entropy T*S EENTRO = 0.00463284 eigenvalues EBANDS = -2312.81514442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76235695 eV energy without entropy = -415.76698979 energy(sigma->0) = -415.76390123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13485 total energy-change (2. order) :-0.5341679E+00 (-0.2022353E-02) number of electron 674.0000015 magnetization 2.9555528 augmentation part 200.0463776 magnetization 2.6010880 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.383193 electrons x Angstroem Tr[quadrupol] -14413.180590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004296 eV added-field ion interaction -30.940945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18899E+00 rms(broyden)= 0.18899E+00 rms(prec ) = 0.23267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 20.1460 2.3995 2.3995 2.1251 2.1251 1.4900 1.3337 1.3337 1.1176 1.1176 0.6799 0.6799 0.6450 0.6450 0.5975 0.5975 0.5319 0.4191 0.4191 0.3699 0.3699 0.3627 0.3627 0.1304 0.2872 0.2730 0.2522 0.2374 0.2313 0.2313 0.1890 0.1908 0.1818 0.1685 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.70694299 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399796.78862109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28778234 PAW double counting = 62342.41918060 -60721.40992308 entropy T*S EENTRO = 0.00383272 eigenvalues EBANDS = -2328.10835971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29652480 eV energy without entropy = -416.30035752 energy(sigma->0) = -416.29780237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12698 total energy-change (2. order) :-0.2180494E+00 (-0.1302214E-02) number of electron 674.0000015 magnetization 2.7015866 augmentation part 200.0647856 magnetization 2.3219469 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.351998 electrons x Angstroem Tr[quadrupol] -14412.795564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003625 eV added-field ion interaction -27.371850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19146E+00 rms(broyden)= 0.19146E+00 rms(prec ) = 0.23855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 20.5255 2.4054 2.4054 2.0961 2.0961 1.5635 1.3441 1.3441 1.2280 1.2280 0.6804 0.6804 0.6727 0.6727 0.6507 0.6507 0.5318 0.4152 0.4152 0.3700 0.3700 0.3675 0.3675 0.1304 0.2992 0.2782 0.2610 0.2493 0.2312 0.2312 0.2299 0.1890 0.1908 0.1816 0.1688 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.27670929 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399781.09860017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00238790 PAW double counting = 62347.17691796 -60726.25810677 entropy T*S EENTRO = 0.00392376 eigenvalues EBANDS = -2347.21044664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51457425 eV energy without entropy = -416.51849801 energy(sigma->0) = -416.51588217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12041 total energy-change (2. order) :-0.6195904E-01 (-0.8829984E-03) number of electron 674.0000015 magnetization 2.3105850 augmentation part 200.0828341 magnetization 1.9581191 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.328837 electrons x Angstroem Tr[quadrupol] -14412.447398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003163 eV added-field ion interaction -24.589702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17754E+00 rms(broyden)= 0.17754E+00 rms(prec ) = 0.22362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2751 21.0075 2.3661 2.3661 2.0599 2.0599 1.7902 1.3293 1.3293 1.3526 1.3526 0.7532 0.7532 0.6793 0.6793 0.6474 0.6474 0.5338 0.4159 0.4159 0.4412 0.3701 0.3701 0.3648 0.3648 0.1304 0.2916 0.2771 0.2505 0.2321 0.2321 0.2341 0.1908 0.1890 0.1835 0.1808 0.1686 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.05931871 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399766.96361711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88529226 PAW double counting = 62341.24589817 -60720.32893446 entropy T*S EENTRO = 0.00324151 eigenvalues EBANDS = -2364.07037279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57653328 eV energy without entropy = -416.57977479 energy(sigma->0) = -416.57761379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11956 total energy-change (2. order) :-0.1152686E+00 (-0.9091557E-03) number of electron 674.0000015 magnetization 1.9149954 augmentation part 200.1045655 magnetization 1.6230936 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.300495 electrons x Angstroem Tr[quadrupol] -14412.014328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002642 eV added-field ion interaction -20.677270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14978E+00 rms(broyden)= 0.14977E+00 rms(prec ) = 0.18862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 21.3760 2.4176 2.4176 2.0380 2.0380 2.1333 1.3989 1.3989 1.2761 1.2761 0.8413 0.8413 0.6788 0.6788 0.6363 0.6363 0.5502 0.5502 0.4177 0.4177 0.3700 0.3700 0.3723 0.3723 0.1304 0.3252 0.2779 0.2779 0.2508 0.2361 0.2316 0.2316 0.1890 0.1908 0.1818 0.1687 0.1687 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.97227183 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399749.31114622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70524067 PAW double counting = 62333.93292490 -60713.01334069 entropy T*S EENTRO = 0.00355211 eigenvalues EBANDS = -2385.57394494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69180192 eV energy without entropy = -416.69535403 energy(sigma->0) = -416.69298596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12369 total energy-change (2. order) :-0.1974845E+00 (-0.1132509E-02) number of electron 674.0000015 magnetization 1.5588549 augmentation part 200.1346264 magnetization 1.3147875 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.238789 electrons x Angstroem Tr[quadrupol] -14411.125844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001668 eV added-field ion interaction -15.718780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12139E+00 rms(broyden)= 0.12138E+00 rms(prec ) = 0.15186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 21.6726 2.6693 2.6693 2.0426 2.0426 2.1757 1.4066 1.4066 1.2375 1.2375 0.8907 0.8907 0.6791 0.6791 0.6496 0.6496 0.5637 0.5637 0.5354 0.4173 0.4173 0.3700 0.3700 0.3627 0.3627 0.1304 0.3020 0.2796 0.2687 0.2503 0.2318 0.2318 0.2338 0.1890 0.1908 0.1817 0.1685 0.1685 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.93173570 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399722.20345200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42414931 PAW double counting = 62334.10364206 -60713.22438556 entropy T*S EENTRO = 0.00284589 eigenvalues EBANDS = -2417.51646224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88928641 eV energy without entropy = -416.89213230 energy(sigma->0) = -416.89023504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11952 total energy-change (2. order) :-0.1244571E+00 (-0.7787073E-03) number of electron 674.0000015 magnetization 1.1672120 augmentation part 200.1512000 magnetization 0.9764765 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.174879 electrons x Angstroem Tr[quadrupol] -14410.267981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000895 eV added-field ion interaction -10.468187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10357E+00 rms(broyden)= 0.10357E+00 rms(prec ) = 0.12893E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2858 21.9973 2.8936 2.8936 2.0700 2.0700 2.2080 1.4198 1.4198 1.2328 1.2328 0.9267 0.9267 0.6795 0.6795 0.6735 0.6735 0.6243 0.6243 0.5418 0.4164 0.4164 0.3700 0.3700 0.3757 0.3757 0.3377 0.1304 0.2970 0.2804 0.2608 0.2505 0.2317 0.2317 0.2352 0.1890 0.1908 0.1817 0.1684 0.1684 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.18310226 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399697.75402656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23785226 PAW double counting = 62338.08269854 -60717.22190887 entropy T*S EENTRO = 0.00283030 eigenvalues EBANDS = -2447.13693184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01374349 eV energy without entropy = -417.01657378 energy(sigma->0) = -417.01468692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12036 total energy-change (2. order) :-0.8481117E-01 (-0.7198214E-03) number of electron 674.0000015 magnetization 0.7316247 augmentation part 200.1682511 magnetization 0.5979451 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.099030 electrons x Angstroem Tr[quadrupol] -14409.223979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000287 eV added-field ion interaction -5.041488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90139E-01 rms(broyden)= 0.90138E-01 rms(prec ) = 0.11382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 22.4228 3.0725 3.0725 2.4340 2.1092 2.1092 1.4170 1.4170 1.2517 1.2517 0.9875 0.9875 0.6793 0.6793 0.7574 0.7574 0.6399 0.6399 0.5453 0.5272 0.4169 0.4169 0.3700 0.3700 0.3658 0.3658 0.1304 0.3178 0.2856 0.2777 0.2547 0.2481 0.2316 0.2316 0.2341 0.1890 0.1908 0.1817 0.1684 0.1684 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.61040929 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399669.88562453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08309003 PAW double counting = 62345.34111766 -60724.51270922 entropy T*S EENTRO = 0.00225496 eigenvalues EBANDS = -2480.32973327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09855465 eV energy without entropy = -417.10080962 energy(sigma->0) = -417.09930631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11692 total energy-change (2. order) :-0.5501345E-01 (-0.5416547E-03) number of electron 674.0000015 magnetization 0.3016514 augmentation part 200.1853785 magnetization 0.2394144 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.032269 electrons x Angstroem Tr[quadrupol] -14408.169076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.450224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77318E-01 rms(broyden)= 0.77317E-01 rms(prec ) = 0.98589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 22.7872 4.2155 2.6249 2.6249 2.1319 2.1319 1.5195 1.5195 1.2871 1.2871 0.9821 0.9821 0.8528 0.8528 0.6792 0.6792 0.6524 0.6524 0.6100 0.5389 0.4168 0.4168 0.3700 0.3700 0.3813 0.3686 0.3686 0.1304 0.3053 0.2788 0.2733 0.2508 0.2317 0.2317 0.2416 0.2350 0.1908 0.1890 0.1817 0.1684 0.1684 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.20192974 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399643.41811602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95563346 PAW double counting = 62350.90698729 -60730.12083098 entropy T*S EENTRO = 0.00224344 eigenvalues EBANDS = -2510.27405546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15356810 eV energy without entropy = -417.15581154 energy(sigma->0) = -417.15431592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11828 total energy-change (2. order) :-0.8876371E-01 (-0.5808008E-03) number of electron 674.0000015 magnetization 0.4474270 augmentation part 200.2030212 magnetization 0.4563678 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.045088 electrons x Angstroem Tr[quadrupol] -14406.782288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 1.353696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63834E-01 rms(broyden)= 0.63833E-01 rms(prec ) = 0.84247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 22.5794 4.6556 2.6868 2.6868 2.1307 2.1307 1.7358 1.7358 1.3139 1.3139 1.0370 1.0370 0.6793 0.6793 0.7963 0.7760 0.7760 0.6692 0.6692 0.6201 0.5390 0.4168 0.4168 0.3700 0.3700 0.3701 0.3701 0.3448 0.1304 0.3014 0.2797 0.2711 0.2509 0.2316 0.2316 0.2401 0.2343 0.1890 0.1908 0.1817 0.1684 0.1684 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00582025 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399611.67155287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78403522 PAW double counting = 62357.93311179 -60737.20873975 entropy T*S EENTRO = 0.00205029 eigenvalues EBANDS = -2544.67969716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24233182 eV energy without entropy = -417.24438210 energy(sigma->0) = -417.24301524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10926 total energy-change (2. order) :-0.7570920E-01 (-0.2542046E-03) number of electron 674.0000015 magnetization 0.4597929 augmentation part 200.2049375 magnetization 0.4315280 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.093075 electrons x Angstroem Tr[quadrupol] -14405.789697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000253 eV added-field ion interaction 2.516724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56872E-01 rms(broyden)= 0.56871E-01 rms(prec ) = 0.78915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 22.4621 5.6239 2.7245 2.7245 2.1333 2.1333 1.8089 1.8089 1.3118 1.3118 1.1114 1.1114 1.0373 0.6793 0.6793 0.7805 0.7805 0.6557 0.6557 0.6495 0.5471 0.4168 0.4168 0.3700 0.3700 0.4396 0.3678 0.3678 0.3406 0.1304 0.3010 0.2790 0.2702 0.2507 0.2317 0.2317 0.2392 0.2344 0.1890 0.1908 0.1817 0.1684 0.1684 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.16865406 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399592.99925289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67632332 PAW double counting = 62372.12662940 -60751.49291427 entropy T*S EENTRO = 0.00188792 eigenvalues EBANDS = -2564.39200898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31804102 eV energy without entropy = -417.31992894 energy(sigma->0) = -417.31867032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11341 total energy-change (2. order) :-0.2213790E-01 (-0.3121553E-03) number of electron 674.0000015 magnetization 0.0495405 augmentation part 200.2060384 magnetization 0.0066528 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.137848 electrons x Angstroem Tr[quadrupol] -14404.793892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000556 eV added-field ion interaction 3.727402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51687E-01 rms(broyden)= 0.51686E-01 rms(prec ) = 0.71523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 22.8830 5.0147 2.7915 2.2325 2.2325 2.2183 1.6152 1.6152 0.9966 0.9966 0.8544 0.8328 0.8328 0.6948 0.6948 0.5886 0.5886 0.5282 0.5282 0.5260 0.3384 0.3384 0.3927 0.3803 0.1630 0.1630 0.3237 0.3189 0.2961 0.2792 0.2669 0.1655 0.1791 0.1678 0.1929 0.1906 0.2273 0.2341 0.2360 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37903006 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399574.22326951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63061261 PAW double counting = 62382.78022206 -60762.20568018 entropy T*S EENTRO = 0.00180371 eigenvalues EBANDS = -2584.29553811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34017892 eV energy without entropy = -417.34198263 energy(sigma->0) = -417.34078016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11642 total energy-change (2. order) :-0.4776274E-01 (-0.3851854E-03) number of electron 674.0000015 magnetization -0.0564006 augmentation part 200.2009938 magnetization -0.0207506 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.110418 electrons x Angstroem Tr[quadrupol] -14404.861424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000357 eV added-field ion interaction 3.315135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42831E-01 rms(broyden)= 0.42831E-01 rms(prec ) = 0.58259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 22.8508 6.4369 2.8854 2.2293 2.2293 2.1694 1.6200 1.6200 0.9975 0.9975 0.8893 0.8893 0.7785 0.7785 0.7028 0.7028 0.5668 0.5668 0.5063 0.5063 0.4809 0.4071 0.3129 0.3129 0.3640 0.1789 0.1789 0.3299 0.3025 0.2909 0.2815 0.2641 0.1654 0.1788 0.1679 0.1943 0.1905 0.2204 0.2337 0.2357 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.96696194 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399576.61727801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59248316 PAW double counting = 62371.69352447 -60751.05857815 entropy T*S EENTRO = 0.00186011 eigenvalues EBANDS = -2581.55955561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38794166 eV energy without entropy = -417.38980177 energy(sigma->0) = -417.38856170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) :-0.4365917E-01 (-0.1843678E-03) number of electron 674.0000015 magnetization -0.1459414 augmentation part 200.1984728 magnetization -0.0969152 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.122166 electrons x Angstroem Tr[quadrupol] -14404.470569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction 4.032347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31270E-01 rms(broyden)= 0.31270E-01 rms(prec ) = 0.40499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 22.9218 7.4467 2.8842 2.1796 2.1796 2.1006 1.6020 1.6020 0.9982 0.9982 1.1153 1.1153 0.7874 0.7874 0.7079 0.7079 0.5463 0.5463 0.5461 0.5461 0.4490 0.4490 0.2174 0.2174 0.3836 0.3568 0.2880 0.2880 0.3093 0.3093 0.1653 0.1680 0.1781 0.1940 0.1940 0.1906 0.2846 0.2728 0.2596 0.2337 0.2356 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.68409437 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399569.37640214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54490327 PAW double counting = 62374.26824704 -60753.63646845 entropy T*S EENTRO = 0.00180673 eigenvalues EBANDS = -2589.51042208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43160083 eV energy without entropy = -417.43340756 energy(sigma->0) = -417.43220307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10889 total energy-change (2. order) :-0.3014082E-01 (-0.9017467E-04) number of electron 674.0000015 magnetization -0.2669974 augmentation part 200.1958237 magnetization -0.2032296 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.122116 electrons x Angstroem Tr[quadrupol] -14404.245496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction 4.030691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21080E-01 rms(broyden)= 0.21079E-01 rms(prec ) = 0.23509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 23.0867 7.9847 2.8884 2.1049 2.1049 1.8389 1.8389 1.5686 1.5686 0.9978 0.9978 1.0313 0.7966 0.7966 0.7192 0.7192 0.5374 0.5374 0.5881 0.5881 0.4805 0.4805 0.2217 0.2217 0.3995 0.3813 0.3048 0.3048 0.3221 0.3094 0.1653 0.1680 0.1773 0.1890 0.1890 0.1908 0.2861 0.2783 0.2708 0.2478 0.2337 0.2357 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.68243820 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399565.66390063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51337504 PAW double counting = 62375.17676447 -60754.54319802 entropy T*S EENTRO = 0.00175477 eigenvalues EBANDS = -2593.22161591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46174164 eV energy without entropy = -417.46349641 energy(sigma->0) = -417.46232657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10653 total energy-change (2. order) :-0.1984861E-01 (-0.3960423E-04) number of electron 674.0000015 magnetization -0.3467470 augmentation part 200.1970890 magnetization -0.2602172 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.119400 electrons x Angstroem Tr[quadrupol] -14404.163307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction 4.297290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19736E-01 rms(broyden)= 0.19736E-01 rms(prec ) = 0.20165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 23.1866 8.3494 2.8904 2.1083 2.1083 1.9262 1.9262 1.5260 1.5260 0.9939 0.9939 0.9772 0.8065 0.8065 0.7101 0.7101 0.6329 0.6329 0.6245 0.6245 0.4963 0.4963 0.2566 0.2566 0.4035 0.4035 0.3488 0.3238 0.3043 0.3043 0.2473 0.2473 0.1653 0.1680 0.1781 0.1933 0.1933 0.1908 0.2779 0.2779 0.2696 0.2337 0.2352 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.94905658 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399563.74106118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49031298 PAW double counting = 62373.43823113 -60752.79792041 entropy T*S EENTRO = 0.00177241 eigenvalues EBANDS = -2595.41462218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48159025 eV energy without entropy = -417.48336266 energy(sigma->0) = -417.48218105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10969 total energy-change (2. order) :-0.2911211E-01 (-0.3171297E-04) number of electron 674.0000015 magnetization -0.3474639 augmentation part 200.1984383 magnetization -0.2474177 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.115499 electrons x Angstroem Tr[quadrupol] -14404.070215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction 4.156903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21329E-01 rms(broyden)= 0.21329E-01 rms(prec ) = 0.22994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 18.1864 5.5163 2.4887 2.4887 2.7410 1.9546 1.9546 0.8740 0.8740 1.1556 1.1253 1.1253 0.7587 0.7587 0.6696 0.6696 0.6799 0.5671 0.5671 0.5178 0.0767 0.4164 0.4164 0.1298 0.3731 0.3324 0.3324 0.1655 0.1677 0.1797 0.3164 0.1903 0.2101 0.2935 0.2902 0.2666 0.2560 0.2286 0.2391 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.80869665 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399562.00543257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45877287 PAW double counting = 62371.30888428 -60750.66229826 entropy T*S EENTRO = 0.00181395 eigenvalues EBANDS = -2597.01377971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51070235 eV energy without entropy = -417.51251631 energy(sigma->0) = -417.51130701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11552 total energy-change (2. order) :-0.2593467E-01 (-0.4889147E-04) number of electron 674.0000015 magnetization -0.1745760 augmentation part 200.1996798 magnetization -0.0734916 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.102030 electrons x Angstroem Tr[quadrupol] -14404.085518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000305 eV added-field ion interaction 3.976553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23008E-01 rms(broyden)= 0.23008E-01 rms(prec ) = 0.28064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 17.8080 6.7119 2.4711 2.4711 2.7198 2.0826 2.0826 1.2961 0.8832 0.8832 1.1059 1.1059 0.8067 0.8067 0.6568 0.6568 0.6900 0.5663 0.5663 0.5287 0.0764 0.4521 0.4010 0.4010 0.1307 0.3681 0.3320 0.3320 0.1655 0.1795 0.1677 0.1903 0.2074 0.2970 0.2912 0.2867 0.2666 0.2277 0.2487 0.2390 0.2346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.62843273 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399563.20387782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43337178 PAW double counting = 62367.28404228 -60746.63278888 entropy T*S EENTRO = 0.00198875 eigenvalues EBANDS = -2595.64044630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53663703 eV energy without entropy = -417.53862578 energy(sigma->0) = -417.53729994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11524 total energy-change (2. order) :-0.3257510E-01 (-0.5105361E-04) number of electron 674.0000015 magnetization -0.0533371 augmentation part 200.1948724 magnetization 0.0050972 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.105272 electrons x Angstroem Tr[quadrupol] -14403.994331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000324 eV added-field ion interaction 4.416992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11596E-01 rms(broyden)= 0.11596E-01 rms(prec ) = 0.14626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 17.7125 7.8476 2.4683 2.4683 2.8131 2.2397 2.2397 1.3650 1.1110 1.1110 0.9007 0.9007 0.6859 0.6859 0.7054 0.7054 0.6422 0.6422 0.6006 0.6006 0.4850 0.0691 0.4204 0.4204 0.3784 0.3527 0.3527 0.1404 0.3194 0.1654 0.1677 0.1798 0.1900 0.2056 0.2978 0.2901 0.2741 0.2667 0.2296 0.2427 0.2379 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.06885172 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399562.40127222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40918625 PAW double counting = 62370.41191549 -60749.76341224 entropy T*S EENTRO = 0.00176837 eigenvalues EBANDS = -2596.88888992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56921213 eV energy without entropy = -417.57098050 energy(sigma->0) = -417.56980159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.1553356E-01 (-0.3112326E-04) number of electron 674.0000015 magnetization -0.0135355 augmentation part 200.1919835 magnetization 0.0112421 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.103907 electrons x Angstroem Tr[quadrupol] -14404.111819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 6.529870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59698E-02 rms(broyden)= 0.59692E-02 rms(prec ) = 0.65283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 17.6448 8.1868 2.4153 2.4153 2.8701 2.2718 2.2718 1.3730 0.9384 0.9384 1.1032 1.1032 0.7238 0.7238 0.7268 0.7268 0.6926 0.5121 0.5121 0.0550 0.5419 0.5419 0.5175 0.5175 0.4496 0.3746 0.1472 0.3386 0.3386 0.1652 0.1677 0.1802 0.1897 0.2059 0.3127 0.2936 0.2897 0.2718 0.2672 0.2308 0.2330 0.2441 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.18173763 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399563.53006873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40133129 PAW double counting = 62370.43106368 -60749.77388177 entropy T*S EENTRO = 0.00176021 eigenvalues EBANDS = -2597.88932843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58474569 eV energy without entropy = -417.58650590 energy(sigma->0) = -417.58533243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) :-0.4816807E-02 (-0.8558400E-05) number of electron 674.0000015 magnetization 0.0200187 augmentation part 200.1923857 magnetization 0.0322774 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.099157 electrons x Angstroem Tr[quadrupol] -14404.180673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000288 eV added-field ion interaction 6.823036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40866E-02 rms(broyden)= 0.40863E-02 rms(prec ) = 0.46643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 17.2417 9.4902 2.9117 2.3617 2.3617 2.3725 2.3725 1.3504 1.0608 1.0608 1.1329 1.1329 0.8170 0.8170 0.8028 0.8028 0.6378 0.6378 0.6902 0.5609 0.5609 0.4980 0.4980 0.0692 0.4284 0.1359 0.3776 0.3448 0.3448 0.3339 0.1654 0.1677 0.1799 0.1900 0.2052 0.3116 0.2934 0.2849 0.2675 0.2701 0.2278 0.2421 0.2353 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.47493229 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399564.54011177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39778078 PAW double counting = 62369.50482720 -60748.84523343 entropy T*S EENTRO = 0.00176986 eigenvalues EBANDS = -2597.17616785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58956250 eV energy without entropy = -417.59133235 energy(sigma->0) = -417.59015245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10755 total energy-change (2. order) :-0.1277275E-01 (-0.2314759E-04) number of electron 674.0000015 magnetization 0.0080757 augmentation part 200.1931831 magnetization 0.0071633 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.088880 electrons x Angstroem Tr[quadrupol] -14404.187492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000231 eV added-field ion interaction 5.320344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35805E-02 rms(broyden)= 0.35801E-02 rms(prec ) = 0.50606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1989 12.2283 8.3254 2.6988 2.6988 2.1843 2.1843 1.8310 1.3866 0.8813 0.8813 0.9921 0.9921 1.0240 0.7787 0.6841 0.6841 0.5574 0.5574 0.5881 0.5881 0.4431 0.4431 0.0983 0.1122 0.3798 0.3366 0.3366 0.1654 0.1677 0.1805 0.1925 0.3079 0.2942 0.2832 0.2669 0.2646 0.2225 0.2421 0.2361 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.97229716 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399565.83092333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38395809 PAW double counting = 62369.43153820 -60748.78010320 entropy T*S EENTRO = 0.00176285 eigenvalues EBANDS = -2594.37350544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60233525 eV energy without entropy = -417.60409810 energy(sigma->0) = -417.60292286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9268 total energy-change (2. order) :-0.4578768E-02 (-0.9434034E-05) number of electron 674.0000015 magnetization 0.0040970 augmentation part 200.1934781 magnetization 0.0035885 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.082125 electrons x Angstroem Tr[quadrupol] -14404.130321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction 2.955737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33212E-02 rms(broyden)= 0.33210E-02 rms(prec ) = 0.44191E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2062 12.9088 8.1574 2.8665 2.8665 2.1894 2.1894 1.9470 1.3931 0.8869 0.8869 1.0853 0.9611 0.9611 0.8380 0.6376 0.6376 0.6744 0.6744 0.4898 0.4898 0.5163 0.5163 0.0813 0.1249 0.3795 0.3795 0.3292 0.3292 0.1654 0.1678 0.1804 0.1921 0.3067 0.2939 0.2832 0.2676 0.2635 0.2240 0.2420 0.2361 0.2348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.60772375 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399566.89303555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37843818 PAW double counting = 62369.95235335 -60749.30845327 entropy T*S EENTRO = 0.00176373 eigenvalues EBANDS = -2590.93834464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60691402 eV energy without entropy = -417.60867774 energy(sigma->0) = -417.60750193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8124 total energy-change (2. order) :-0.1062731E-02 (-0.3907505E-05) number of electron 674.0000015 magnetization 0.0059649 augmentation part 200.1936778 magnetization 0.0052046 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.079279 electrons x Angstroem Tr[quadrupol] -14404.162495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000184 eV added-field ion interaction 2.380222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19991E-02 rms(broyden)= 0.19987E-02 rms(prec ) = 0.21622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2038 13.1768 8.2192 2.9006 2.9006 2.1445 2.1445 2.0536 1.3969 0.8804 0.8804 1.0734 0.9955 0.9955 0.8500 0.8500 0.7099 0.7099 0.6490 0.4824 0.4824 0.5277 0.5277 0.0577 0.4294 0.1361 0.3799 0.1655 0.1677 0.1805 0.1923 0.3307 0.3307 0.3096 0.2990 0.2833 0.2797 0.2630 0.2630 0.2269 0.2422 0.2349 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.03222237 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399567.95952409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37764314 PAW double counting = 62369.73166143 -60749.08761330 entropy T*S EENTRO = 0.00178047 eigenvalues EBANDS = -2589.29678719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60797675 eV energy without entropy = -417.60975722 energy(sigma->0) = -417.60857024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7160 total energy-change (2. order) :-0.6864147E-03 (-0.1839319E-05) number of electron 674.0000015 magnetization 0.0141820 augmentation part 200.1934720 magnetization 0.0128622 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.077425 electrons x Angstroem Tr[quadrupol] -14404.197680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction 2.324558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16973E-02 rms(broyden)= 0.16971E-02 rms(prec ) = 0.19818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2065 13.0156 8.7638 2.9259 2.9259 2.0944 2.0944 2.0827 1.2942 1.2942 1.2807 1.1588 0.8607 0.8607 0.8463 0.8463 0.7253 0.7253 0.6528 0.4966 0.4966 0.5576 0.5576 0.0621 0.3898 0.3898 0.3760 0.1340 0.3273 0.3273 0.1677 0.1655 0.1805 0.1930 0.3099 0.2918 0.2823 0.2645 0.2645 0.2602 0.2245 0.2421 0.2352 0.2352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.97656644 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399568.70096796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37818807 PAW double counting = 62369.86192657 -60749.21757721 entropy T*S EENTRO = 0.00179032 eigenvalues EBANDS = -2588.50122982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60866316 eV energy without entropy = -417.61045348 energy(sigma->0) = -417.60925994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7327 total energy-change (2. order) :-0.9191123E-03 (-0.2079806E-05) number of electron 674.0000015 magnetization 0.0034876 augmentation part 200.1928187 magnetization 0.0003202 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.075784 electrons x Angstroem Tr[quadrupol] -14404.224259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000168 eV added-field ion interaction 2.275286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13784E-02 rms(broyden)= 0.13782E-02 rms(prec ) = 0.16582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 13.2587 8.5980 3.5220 2.0916 2.0916 2.5030 2.1665 1.6661 1.6661 1.1311 1.1311 0.8716 0.8716 0.8296 0.8296 0.7714 0.7714 0.6481 0.5454 0.5454 0.5773 0.5490 0.0739 0.4001 0.4001 0.1296 0.3798 0.3540 0.1676 0.1655 0.1804 0.1932 0.3257 0.3257 0.3096 0.2962 0.2839 0.2680 0.2643 0.2252 0.2452 0.2421 0.2357 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.92730233 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399569.37815169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37948482 PAW double counting = 62370.27114345 -60749.62587197 entropy T*S EENTRO = 0.00178213 eigenvalues EBANDS = -2587.77791178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60958227 eV energy without entropy = -417.61136440 energy(sigma->0) = -417.61017632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6867 total energy-change (2. order) :-0.5353016E-03 (-0.1129424E-05) number of electron 674.0000015 magnetization -0.0078950 augmentation part 200.1928697 magnetization -0.0090808 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.073847 electrons x Angstroem Tr[quadrupol] -14404.265553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction 2.437486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76774E-03 rms(broyden)= 0.76733E-03 rms(prec ) = 0.84811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 9.4885 9.4885 3.9776 2.3468 2.3468 1.9019 1.6024 1.1930 1.1930 0.9472 0.9472 0.6862 0.6862 0.8269 0.6897 0.6897 0.6696 0.6385 0.5456 0.4727 0.4727 0.0997 0.1274 0.3090 0.3090 0.3803 0.3567 0.1655 0.1673 0.1789 0.3190 0.3161 0.3017 0.2828 0.2683 0.2633 0.2294 0.2380 0.2380 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.08951034 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399569.96861296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38000700 PAW double counting = 62370.16504122 -60749.51826016 entropy T*S EENTRO = 0.00178132 eigenvalues EBANDS = -2587.35222476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61011758 eV energy without entropy = -417.61189889 energy(sigma->0) = -417.61071135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6335 total energy-change (2. order) :-0.2490046E-03 (-0.4289288E-06) number of electron 674.0000015 magnetization -0.0015192 augmentation part 200.1931224 magnetization -0.0002916 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.072111 electrons x Angstroem Tr[quadrupol] -14404.301702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction 2.595314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10144E-02 rms(broyden)= 0.10141E-02 rms(prec ) = 0.12637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1647 9.5578 9.5578 4.0702 2.3936 2.3936 2.2036 1.4613 1.3135 1.3135 0.7037 0.7037 0.9393 0.9393 0.6811 0.6811 0.7481 0.7481 0.6347 0.5693 0.5227 0.5227 0.1004 0.1273 0.3079 0.3079 0.3803 0.1655 0.1673 0.1789 0.3590 0.3298 0.3161 0.3014 0.2864 0.2864 0.2638 0.2683 0.2307 0.2378 0.2378 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.24734540 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399570.41434338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37976926 PAW double counting = 62369.97816738 -60749.33161138 entropy T*S EENTRO = 0.00177994 eigenvalues EBANDS = -2587.06411423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61036658 eV energy without entropy = -417.61214652 energy(sigma->0) = -417.61095990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4727 total energy-change (2. order) :-0.2569003E-03 (-0.2558777E-06) number of electron 674.0000015 magnetization 0.0042332 augmentation part 200.1930186 magnetization 0.0040948 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.071205 electrons x Angstroem Tr[quadrupol] -14404.327149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 2.775155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73623E-03 rms(broyden)= 0.73588E-03 rms(prec ) = 0.91929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 9.5692 9.5692 4.2802 2.4610 2.4610 2.3569 1.4686 1.3832 1.3832 0.7320 0.7320 0.8735 0.8735 0.8471 0.8471 0.6804 0.6804 0.6332 0.6543 0.5185 0.5185 0.1154 0.1154 0.2985 0.2985 0.3923 0.3746 0.1655 0.1677 0.1792 0.1945 0.3403 0.3273 0.3159 0.2303 0.2395 0.2395 0.2464 0.2636 0.2685 0.2854 0.2962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.42719068 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399570.73907590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38019047 PAW double counting = 62370.04890753 -60749.40258612 entropy T*S EENTRO = 0.00178632 eigenvalues EBANDS = -2586.91967689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61062348 eV energy without entropy = -417.61240980 energy(sigma->0) = -417.61121892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5652 total energy-change (2. order) :-0.2598548E-03 (-0.3420744E-06) number of electron 674.0000015 magnetization 0.0054886 augmentation part 200.1929093 magnetization 0.0043103 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.070585 electrons x Angstroem Tr[quadrupol] -14404.350604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction 2.961594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40750E-03 rms(broyden)= 0.40685E-03 rms(prec ) = 0.45219E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1799 9.6794 9.6794 4.6772 2.8384 2.3223 2.3223 1.5604 1.4518 1.4518 1.0673 0.7165 0.7165 0.9205 0.9205 0.6879 0.6879 0.7347 0.7347 0.6446 0.5886 0.5002 0.5002 0.1185 0.1185 0.3045 0.3045 0.3828 0.3574 0.1650 0.1675 0.1793 0.1825 0.3396 0.3246 0.3158 0.2962 0.2876 0.2690 0.2634 0.2305 0.2453 0.2394 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.61363168 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399571.02433510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38060897 PAW double counting = 62370.16504955 -60749.51891818 entropy T*S EENTRO = 0.00178363 eigenvalues EBANDS = -2586.82134431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61088334 eV energy without entropy = -417.61266696 energy(sigma->0) = -417.61147788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4754 total energy-change (2. order) :-0.1636953E-03 (-0.2930403E-06) number of electron 674.0000015 magnetization 0.0037141 augmentation part 200.1929172 magnetization 0.0022289 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.070202 electrons x Angstroem Tr[quadrupol] -14404.374040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction 3.154995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67013E-03 rms(broyden)= 0.66973E-03 rms(prec ) = 0.87314E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1917 9.7718 9.7718 5.2862 2.9475 2.2468 2.2468 1.8783 1.3898 1.3427 1.3427 0.7492 0.7492 0.9089 0.9089 0.7017 0.7017 0.7114 0.7114 0.6501 0.6108 0.5724 0.5258 0.1171 0.1171 0.3046 0.3046 0.3808 0.3808 0.1651 0.1676 0.1809 0.1785 0.3604 0.3366 0.3294 0.3159 0.2965 0.2878 0.2688 0.2629 0.2301 0.2391 0.2391 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80703462 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399571.27193455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38091342 PAW double counting = 62370.19824907 -60749.55205489 entropy T*S EENTRO = 0.00178574 eigenvalues EBANDS = -2586.76768088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61104703 eV energy without entropy = -417.61283277 energy(sigma->0) = -417.61164228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3302 total energy-change (2. order) :-0.3386038E-04 (-0.8599633E-07) number of electron 674.0000015 magnetization -0.0052251 augmentation part 200.1929622 magnetization -0.0063123 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.069838 electrons x Angstroem Tr[quadrupol] -14404.393980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction 3.346993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58452E-03 rms(broyden)= 0.58410E-03 rms(prec ) = 0.80674E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0700 9.0920 5.6667 3.8063 2.5616 2.2564 2.0028 1.2825 1.2825 1.2715 1.2715 0.8410 0.8410 0.9962 0.7217 0.7217 0.6692 0.6500 0.5799 0.0641 0.5004 0.4820 0.4476 0.3886 0.1652 0.1680 0.1787 0.1819 0.3580 0.3465 0.3151 0.3151 0.2329 0.2403 0.2432 0.2503 0.2756 0.2756 0.2714 0.2986 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.99903470 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399571.43401043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38099736 PAW double counting = 62370.13437113 -60749.48805959 entropy T*S EENTRO = 0.00178400 eigenvalues EBANDS = -2586.79783849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61108089 eV energy without entropy = -417.61286490 energy(sigma->0) = -417.61167556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4444 total energy-change (2. order) :-0.1668754E-04 (-0.1352031E-06) number of electron 674.0000015 magnetization -0.0034777 augmentation part 200.1931241 magnetization -0.0025736 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.069405 electrons x Angstroem Tr[quadrupol] -14404.408198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 3.533336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28811E-03 rms(broyden)= 0.28721E-03 rms(prec ) = 0.30240E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 9.0441 5.6492 3.7292 2.7083 2.2695 2.0122 1.2774 1.2774 1.2492 1.2492 0.9134 0.9134 0.8632 0.8632 0.7504 0.6597 0.6597 0.5761 0.5761 0.0613 0.4834 0.4834 0.3882 0.1651 0.1681 0.1790 0.1790 0.3629 0.3479 0.2261 0.3169 0.3169 0.2405 0.2427 0.2503 0.2735 0.2735 0.2716 0.3098 0.2880 0.2962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.18537915 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399571.47084822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38061752 PAW double counting = 62369.98395964 -60749.33759218 entropy T*S EENTRO = 0.00178290 eigenvalues EBANDS = -2586.94703681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61109758 eV energy without entropy = -417.61288048 energy(sigma->0) = -417.61169188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2743 total energy-change (2. order) : 0.5834103E-05 (-0.2393800E-07) number of electron 674.0000015 magnetization -0.0034777 augmentation part 200.1931241 magnetization -0.0025736 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.069350 electrons x Angstroem Tr[quadrupol] -14404.419141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000141 eV added-field ion interaction 3.737454 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38949757 Ewald energy TEWEN = 349705.64200711 -Hartree energ DENC = -399571.48194557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38067067 PAW double counting = 62370.02015175 -60749.37391918 entropy T*S EENTRO = 0.00178302 eigenvalues EBANDS = -2587.13997042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61109174 eV energy without entropy = -417.61287476 energy(sigma->0) = -417.61168608 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9299 2 -73.9289 3 -73.9315 4 -73.9243 5 -73.9242 6 -73.9073 7 -73.9251 8 -73.9237 9 -73.9087 10 -73.9233 11 -73.9248 12 -73.9248 13 -73.9082 14 -73.9227 15 -73.9231 16 -73.9053 17 -74.4432 18 -74.4363 19 -74.4470 20 -74.4332 21 -74.4414 22 -74.4345 23 -74.4377 24 -74.4093 25 -74.4419 26 -74.4460 27 -74.4330 28 -74.4148 29 -74.4566 30 -74.4496 31 -74.4101 32 -74.4510 33 -74.4281 34 -74.4175 35 -74.4397 36 -74.4271 37 -74.4229 38 -74.4295 39 -74.4296 40 -74.4231 41 -74.4241 42 -74.4350 43 -74.4310 44 -74.4288 45 -74.4265 46 -74.4327 47 -74.4286 48 -74.4199 49 -73.9751 50 -73.8973 51 -74.2364 52 -73.9056 53 -73.9006 54 -73.9225 55 -73.8960 56 -73.9367 57 -73.8998 58 -73.9018 59 -73.9175 60 -73.9309 61 -73.9317 62 -73.9136 63 -73.9389 64 -73.9308 65 -41.2549 66 -40.9885 67 -39.8405 68 -40.7304 69 -77.8302 70 -77.2118 71 -76.0039 72 -76.3287 73 -94.3574 E-fermi : -0.2573 XC(G=0): -5.1686 alpha+bet : -5.3783 Fermi energy: -0.2573309758 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4872 1.00000 2 -22.3968 1.00000 3 -21.5335 1.00000 4 -20.8689 1.00000 5 -10.1461 1.00000 6 -9.9025 1.00000 7 -9.8758 1.00000 8 -9.5534 1.00000 9 -8.5156 1.00000 10 -8.0462 1.00000 11 -8.0408 1.00000 12 -8.0388 1.00000 13 -8.0367 1.00000 14 -8.0306 1.00000 15 -8.0300 1.00000 16 -7.6027 1.00000 17 -7.3881 1.00000 18 -7.3472 1.00000 19 -7.1311 1.00000 20 -7.1063 1.00000 21 -7.1018 1.00000 22 -7.0377 1.00000 23 -6.9645 1.00000 24 -6.9602 1.00000 25 -6.9595 1.00000 26 -6.9482 1.00000 27 -6.9435 1.00000 28 -6.9425 1.00000 29 -6.9408 1.00000 30 -6.9389 1.00000 31 -6.7957 1.00000 32 -6.5046 1.00000 33 -6.4980 1.00000 34 -6.4959 1.00000 35 -6.4308 1.00000 36 -6.2547 1.00000 37 -6.2090 1.00000 38 -6.1981 1.00000 39 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0.00000 393 3.4435 0.00000 394 3.4475 0.00000 395 3.4550 0.00000 396 3.4717 0.00000 397 3.5539 0.00000 398 4.1445 0.00000 399 4.2404 0.00000 400 4.3204 0.00000 401 4.4198 0.00000 402 4.4433 0.00000 403 4.5132 0.00000 404 4.7154 0.00000 405 5.1955 0.00000 406 5.2514 0.00000 407 5.2633 0.00000 408 5.2814 0.00000 409 5.3133 0.00000 410 5.3238 0.00000 411 5.3487 0.00000 412 5.4058 0.00000 413 5.5217 0.00000 414 5.5970 0.00000 415 5.6836 0.00000 416 5.7441 0.00000 417 5.8086 0.00000 418 5.8383 0.00000 419 5.8619 0.00000 420 5.9768 0.00000 421 5.9899 0.00000 422 6.0720 0.00000 423 6.1186 0.00000 424 6.2549 0.00000 425 6.3062 0.00000 426 6.3423 0.00000 427 6.3794 0.00000 428 6.4047 0.00000 429 6.4566 0.00000 430 6.5774 0.00000 431 6.7215 0.00000 432 6.8345 0.00000 433 6.8458 0.00000 434 6.8982 0.00000 435 6.9213 0.00000 436 7.0072 0.00000 437 7.0566 0.00000 438 7.1142 0.00000 439 7.1285 0.00000 440 7.1472 0.00000 441 7.1911 0.00000 442 7.2757 0.00000 443 7.3021 0.00000 444 7.3452 0.00000 445 7.3986 0.00000 446 7.4325 0.00000 447 7.4896 0.00000 448 7.5538 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.4871 1.00000 2 -22.3966 1.00000 3 -21.5333 1.00000 4 -20.8688 1.00000 5 -10.1456 1.00000 6 -9.9024 1.00000 7 -9.6331 1.00000 8 -9.5528 1.00000 9 -8.9530 1.00000 10 -8.3461 1.00000 11 -8.3413 1.00000 12 -8.2757 1.00000 13 -7.6667 1.00000 14 -7.5712 1.00000 15 -7.4540 1.00000 16 -7.4502 1.00000 17 -7.3232 1.00000 18 -7.1525 1.00000 19 -7.1367 1.00000 20 -7.1200 1.00000 21 -7.1114 1.00000 22 -7.1040 1.00000 23 -6.9576 1.00000 24 -6.9352 1.00000 25 -6.8845 1.00000 26 -6.8604 1.00000 27 -6.7772 1.00000 28 -6.7732 1.00000 29 -6.7338 1.00000 30 -6.7119 1.00000 31 -6.7068 1.00000 32 -6.6070 1.00000 33 -6.5992 1.00000 34 -6.5662 1.00000 35 -6.4967 1.00000 36 -6.4939 1.00000 37 -6.4784 1.00000 38 -6.4362 1.00000 39 -6.3862 1.00000 40 -6.3751 1.00000 41 -6.3699 1.00000 42 -6.3506 1.00000 43 -6.3450 1.00000 44 -6.2547 1.00000 45 -6.2442 1.00000 46 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65098 E6 (eV) : -19.8935 E8 (eV) : -17.7575 % 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 385311.24524384553.42821************ -214.21654 314.95319 144.06460 Hartree395480.48246394886.54662************ -80.81754 212.35047 182.02502 E(xc) -2991.45830 -2992.18729 -3011.04207 -0.50719 0.35144 -0.21129 Local ************************798773.38998 266.60799 -519.61739 -336.44722 n-local 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-.974E+02 0.272E+03 -.393E+01 0.712E+01 0.136E+01 0.266E-04 -.122E-03 0.468E-04 -.472E+02 -.659E+02 -.251E+03 0.509E+02 0.716E+02 0.246E+03 -.371E+01 -.563E+01 0.417E+01 0.117E-04 0.674E-05 -.154E-05 -.346E+02 0.889E+00 -.315E+03 0.410E+02 -.575E+00 0.316E+03 -.671E+01 -.354E+00 -.178E+01 -.590E-04 -.289E-04 0.592E-04 0.544E+02 -.782E+02 -.326E+03 -.582E+02 0.855E+02 0.328E+03 0.369E+01 -.727E+01 -.166E+01 -.111E-03 0.449E-04 0.117E-03 0.434E+01 0.286E+02 -.169E+04 -.349E+02 -.221E+02 0.171E+04 0.302E+02 -.639E+01 -.240E+02 -.867E-04 -.266E-03 0.101E-03 0.140E+03 0.632E+02 -.187E+04 -.157E+03 -.101E+03 0.186E+04 0.168E+02 0.373E+02 0.503E+01 -.552E-03 -.139E-03 0.373E-03 -.327E+03 0.336E+02 -.143E+04 0.378E+03 -.365E+02 0.142E+04 -.495E+02 0.327E+01 0.909E+01 0.780E-03 -.263E-03 0.195E-02 0.146E+03 -.251E+03 -.143E+04 -.171E+03 0.297E+03 0.145E+04 0.245E+02 -.429E+02 -.178E+02 -.380E-03 0.615E-03 0.246E-02 0.937E+02 0.185E+03 -.145E+04 -.984E+02 -.193E+03 0.146E+04 0.486E+01 0.530E+01 -.236E+01 -.424E-04 -.372E-03 0.206E-02 ----------------------------------------------------------------------------------------------- -.162E+02 0.937E+01 0.291E+02 -.171E-12 -.256E-12 -.221E-10 0.162E+02 -.937E+01 -.289E+02 -.392E-03 -.542E-03 -.229E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08478 6.40076 29.04188 -0.005346 0.005408 -0.089624 9.69933 8.80040 29.04173 -0.001111 -0.002932 -0.092681 8.31386 6.40078 29.04178 0.004106 0.006474 -0.089301 6.92751 8.80103 29.03970 -0.002259 0.003619 -0.112881 12.47063 3.99975 29.04300 -0.001803 -0.000495 -0.076068 11.08413 1.59937 29.04009 -0.006849 0.001377 -0.107739 9.69931 3.99972 29.03999 -0.000422 -0.002502 -0.109800 2.76960 1.59967 29.04284 -0.003693 0.003860 -0.081551 15.24259 8.80199 29.04022 -0.001860 0.008720 -0.104507 13.85660 6.40110 29.04252 -0.003220 0.004174 -0.076311 12.47110 8.80096 29.04022 0.001075 0.003789 -0.105819 5.54182 6.40104 29.04220 -0.000176 0.005580 -0.078898 8.31447 1.59917 29.04005 0.006097 -0.000697 -0.108540 6.92814 3.99985 29.04228 0.002037 0.001446 -0.081129 5.54214 1.59919 29.04270 0.000159 -0.000772 -0.078828 4.15566 3.99999 29.04169 -0.004029 0.001862 -0.086605 12.47084 7.19891 2.27239 0.001440 -0.012403 0.035609 11.08619 4.80033 2.27195 0.009523 -0.001816 0.031785 9.69958 7.19987 2.27495 0.003145 -0.005148 0.061180 2.77268 4.79762 2.27957 0.016124 -0.016371 0.093717 11.08421 9.60034 2.27220 -0.005707 -0.003618 0.032841 4.15482 2.40211 2.27864 -0.007118 0.011745 0.085250 8.31473 9.60089 2.27138 0.008676 0.000582 0.025631 1.38935 2.40206 2.27622 0.038879 0.017177 0.062268 8.31401 4.80065 2.27093 0.001804 -0.000077 0.026482 6.92846 7.20037 2.27133 0.004374 -0.003108 0.034166 5.53900 4.79826 2.27638 -0.014936 -0.013110 0.068998 4.15583 7.19628 2.27317 -0.000368 -0.033757 0.044728 9.70079 2.39822 2.27178 0.011696 -0.006548 0.032073 13.85778 9.60143 2.27166 0.003617 0.000753 0.029140 6.92408 2.40080 2.27310 -0.027357 0.010144 0.040365 11.08549 0.00025 2.27071 0.007240 0.004026 0.020616 5.53184 3.19746 4.53845 0.006487 0.002231 0.051415 4.15822 5.58854 4.54426 0.004001 0.005843 0.060109 2.78345 3.20154 4.55479 -0.007959 -0.005278 0.053174 12.47157 5.59598 4.52740 -0.002349 0.000335 0.053009 6.93362 0.79610 4.52040 0.001549 0.002662 0.042185 11.08992 7.99578 4.52422 0.004435 0.004942 0.039640 4.15719 0.79063 4.52517 -0.001056 -0.000652 0.051424 13.86223 7.99681 4.51909 0.001308 0.002390 0.040345 9.70105 5.59206 4.52727 -0.002591 -0.006299 0.043239 8.31994 3.18851 4.51368 -0.001880 -0.001853 0.032393 6.93222 5.59956 4.52003 0.002446 0.000642 0.041829 11.09022 3.19240 4.52052 -0.002321 -0.001770 0.046144 8.31372 7.99570 4.52533 -0.006593 0.002076 0.041196 1.38423 0.79701 4.51970 -0.001244 0.000189 0.041784 5.54015 7.99977 4.51641 -0.000653 0.001051 0.039254 9.70207 0.79427 4.53016 0.002029 0.002226 0.034653 6.95496 3.98587 6.77935 -0.013552 0.000716 -0.001853 5.55403 1.56595 6.81512 -0.002959 0.004060 0.008896 4.15716 3.98141 6.88223 -0.009849 0.005074 -0.049168 8.32086 1.58491 6.83456 0.000145 -0.003543 0.002632 5.55693 6.40779 6.81184 -0.009484 -0.009278 0.013137 15.24662 8.79131 6.82690 0.001185 0.003758 -0.002924 13.84946 6.40442 6.82052 0.004953 -0.005601 0.002516 12.47664 8.78754 6.82443 -0.002564 0.002015 -0.004174 2.76469 1.56685 6.81854 0.003126 0.007903 0.009151 12.45323 3.99032 6.82176 0.004755 -0.000895 0.003285 11.08695 1.58689 6.82731 -0.004131 -0.001053 0.001649 9.70586 3.98783 6.82939 0.006208 0.003320 -0.000658 9.70312 8.78219 6.82570 -0.004662 -0.000486 -0.004029 8.32100 6.39000 6.83858 0.000763 0.002999 0.010952 6.93118 8.78784 6.82336 0.000520 -0.002034 -0.005276 11.08492 6.39043 6.82814 -0.003394 -0.001295 -0.004765 7.24805 3.38924 9.58537 0.107001 -0.043434 -0.113025 7.24476 4.91209 9.22790 0.072119 0.010350 -0.203796 5.18506 4.15012 9.38188 -0.306627 -0.039274 -0.175239 3.80008 4.93061 9.32003 -0.096890 0.085325 0.031345 6.76870 4.22644 9.75624 -0.330670 0.063028 -0.815380 4.20912 4.06672 9.12198 0.127581 -0.065246 0.085237 8.48204 4.47679 11.75244 1.335196 0.341204 0.056797 6.46384 5.69983 12.45788 -1.043420 2.708888 0.604068 7.07451 4.51815 12.00870 0.135310 -3.062618 0.594260 ----------------------------------------------------------------------------------- total drift: 0.000289 0.000209 -0.003682 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.2620766037 eV energy without entropy= -455.2638596196 energy(sigma->0) = -455.26267094 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.215 7.203 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.203 7.794 4 0.376 0.215 7.204 7.794 5 0.375 0.215 7.203 7.794 6 0.376 0.215 7.205 7.795 7 0.375 0.215 7.203 7.794 8 0.375 0.215 7.203 7.794 9 0.375 0.215 7.205 7.795 10 0.375 0.215 7.203 7.794 11 0.375 0.215 7.204 7.794 12 0.375 0.215 7.203 7.794 13 0.375 0.215 7.205 7.795 14 0.376 0.215 7.203 7.794 15 0.375 0.215 7.203 7.794 16 0.376 0.214 7.203 7.794 17 0.366 0.275 7.198 7.839 18 0.366 0.275 7.199 7.840 19 0.366 0.275 7.198 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.839 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.365 0.274 7.202 7.841 25 0.366 0.275 7.198 7.840 26 0.367 0.275 7.198 7.840 27 0.366 0.275 7.198 7.838 28 0.365 0.274 7.201 7.841 29 0.367 0.276 7.196 7.838 30 0.366 0.275 7.197 7.838 31 0.365 0.274 7.202 7.842 32 0.366 0.275 7.197 7.838 33 0.366 0.275 7.197 7.838 34 0.365 0.273 7.197 7.836 35 0.366 0.274 7.194 7.834 36 0.366 0.273 7.198 7.837 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.836 39 0.366 0.274 7.198 7.838 40 0.366 0.273 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.198 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.839 49 0.378 0.224 7.215 7.817 50 0.375 0.214 7.210 7.799 51 0.355 0.239 7.168 7.761 52 0.376 0.215 7.204 7.795 53 0.376 0.215 7.213 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.215 7.210 7.801 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.209 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.202 7.795 61 0.376 0.216 7.201 7.792 62 0.377 0.217 7.204 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.216 7.200 7.792 65 1.154 0.617 0.351 2.123 66 1.142 0.624 0.344 2.110 67 1.127 0.712 0.329 2.168 68 1.171 0.626 0.351 2.149 69 0.147 0.644 0.000 0.791 70 0.147 0.639 0.000 0.786 71 0.154 0.628 0.000 0.783 72 0.154 0.630 0.000 0.785 73 0.520 0.706 0.129 1.356 -------------------------------------------------- tot 29.43 21.52 462.35 513.30 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): 6493.935 User time (sec): 5104.949 System time (sec): 1388.986 Elapsed time (sec): 6507.688 Maximum memory used (kb): 217776. Average memory used (kb): N/A Minor page faults: 151189 Major page faults: 0 Voluntary context switches: 3588