vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.03 00:10:19 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 5 2.77 7 2.77 10 2.77 11 2.77 3 2.77 2 2.77 17 2.77 18 2.77 19 2.78 2 0.417 0.917 1.000- 8 2.77 4 2.77 15 2.77 11 2.77 1 2.77 3 2.77 21 2.77 23 2.77 19 2.78 3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 4 2.77 1 2.77 2 2.77 25 2.77 26 2.77 19 2.77 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 26 2.77 32 2.78 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 7 2.77 8 2.77 5 2.77 29 2.77 32 2.77 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 1 2.77 13 2.77 6 2.77 18 2.77 25 2.77 29 2.78 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 6 2.77 16 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 4 2.77 10 2.77 11 2.77 12 2.77 32 2.77 30 2.77 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.78 17 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 1 2.77 2 2.77 9 2.77 21 2.77 17 2.78 30 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.77 30 2.77 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 10 2.77 8 2.77 5 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 21 2.77 28 2.77 30 2.77 20 2.77 1 2.77 11 2.78 10 2.78 18 0.750 0.500 0.078- 41 2.76 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.77 7 2.77 5 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 18 2.77 26 2.77 17 2.77 23 2.77 21 2.77 41 2.77 3 2.77 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78 5 2.78 10 2.78 34 2.78 35 2.79 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 11 2.77 15 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.77 4 2.77 8 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.77 7 2.77 14 2.77 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 2.77 3 2.77 4 2.77 12 2.77 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.78 12 2.78 34 2.78 14 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 32 2.77 30 2.77 12 2.78 10 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 24 2.77 31 2.77 18 2.77 25 2.77 48 2.77 13 2.77 6 2.77 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 31 2.77 21 2.77 17 2.77 28 2.77 9 2.77 13 2.77 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 13 2.78 33 2.78 32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 28 2.77 24 2.77 9 2.77 6 2.77 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.78 27 2.78 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 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 24 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.81 37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 22 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 62 2.81 60 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78 42 2.78 49 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.084 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.82 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.81 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.80 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.80 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.81 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 2.80 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.80 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.82 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 2.81 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.55 67 2.18 66 0.396 0.509 0.319- 69 0.97 65 1.55 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.17 65 2.18 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.338- 66 0.97 65 0.98 70 0.170 0.422 0.314- 68 0.98 67 1.00 71 0.532 0.465 0.404- 72 0.282 0.597 0.431- 73 0.399 0.473 0.409- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666708900 0.666694430 0.999940240 0.416703550 0.916699470 0.999941020 0.416706700 0.666691780 0.999943650 0.166710890 0.916691160 0.999942310 0.916692840 0.416690010 0.999926410 0.916690960 0.166673990 0.999933110 0.666700490 0.416701050 0.999939490 0.166704450 0.166680110 0.999928420 0.916697840 0.916718160 0.999938380 0.916696090 0.666718670 0.999931060 0.666706070 0.916695900 0.999937180 0.166703290 0.666709960 0.999937940 0.666730420 0.166683180 0.999936220 0.416723560 0.416692470 0.999936650 0.416728420 0.166685460 0.999930590 0.166711580 0.416697930 0.999924830 0.750030750 0.750008240 0.077970900 0.750026990 0.500047170 0.077970240 0.500036990 0.750018860 0.077979950 0.000098230 0.499981960 0.077994140 0.500023820 0.000021450 0.077968660 0.249989000 0.250083690 0.077988150 0.250049270 0.000019920 0.077968540 0.000067560 0.250054300 0.077978470 0.500025730 0.500053520 0.077972550 0.250056840 0.750017200 0.077971230 0.249997720 0.499991290 0.077994560 0.000065700 0.749960380 0.077981640 0.750061960 0.249982360 0.077968500 0.750049270 0.000041680 0.077971700 0.499985860 0.250044310 0.077978390 0.000005880 0.000036710 0.077972500 0.332618230 0.333102590 0.156067610 0.084225130 0.582029590 0.156270960 0.084481950 0.333493700 0.156538940 0.833646830 0.582923900 0.155642600 0.584130610 0.082949570 0.155423870 0.584038920 0.832800690 0.155572210 0.333975080 0.082398070 0.155555020 0.834066480 0.832907980 0.155397570 0.583910250 0.582562790 0.155693270 0.584567430 0.332169050 0.155217690 0.333825160 0.583266520 0.155444800 0.834211130 0.332576630 0.155412450 0.333719590 0.832779160 0.155623040 0.083512730 0.083052000 0.155396960 0.083313600 0.833205250 0.155324530 0.833897960 0.082759830 0.155792840 0.420019730 0.415164530 0.233462910 0.419753690 0.162988030 0.234500440 0.167917000 0.414667790 0.236957690 0.668228990 0.165059350 0.235208350 0.167731360 0.667487770 0.234450420 0.917601310 0.915588900 0.234980920 0.915835070 0.667079420 0.234736210 0.667974490 0.915240820 0.234881700 0.167982540 0.163112390 0.234584170 0.915575440 0.415651190 0.234731550 0.917599930 0.165335270 0.234959150 0.668058040 0.415349770 0.235040730 0.418091780 0.914688090 0.234922010 0.417978640 0.665635480 0.235332950 0.167717550 0.915297860 0.234862110 0.667251810 0.665611330 0.235010380 0.474521450 0.352328350 0.330986290 0.395804900 0.509121030 0.318519810 0.251699810 0.430978880 0.323315070 0.086052980 0.510422180 0.320842760 0.390605550 0.440902060 0.338324970 0.169782400 0.421637200 0.313804880 0.532107310 0.465280040 0.403685480 0.281736870 0.596554620 0.431250720 0.398506800 0.472672960 0.409457720 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66670890 0.66669443 0.99994024 0.41670355 0.91669947 0.99994102 0.41670670 0.66669178 0.99994365 0.16671089 0.91669116 0.99994231 0.91669284 0.41669001 0.99992641 0.91669096 0.16667399 0.99993311 0.66670049 0.41670105 0.99993949 0.16670445 0.16668011 0.99992842 0.91669784 0.91671816 0.99993838 0.91669609 0.66671867 0.99993106 0.66670607 0.91669590 0.99993718 0.16670329 0.66670996 0.99993794 0.66673042 0.16668318 0.99993622 0.41672356 0.41669247 0.99993665 0.41672842 0.16668546 0.99993059 0.16671158 0.41669793 0.99992483 0.75003075 0.75000824 0.07797090 0.75002699 0.50004717 0.07797024 0.50003699 0.75001886 0.07797995 0.00009823 0.49998196 0.07799414 0.50002382 0.00002145 0.07796866 0.24998900 0.25008369 0.07798815 0.25004927 0.00001992 0.07796854 0.00006756 0.25005430 0.07797847 0.50002573 0.50005352 0.07797255 0.25005684 0.75001720 0.07797123 0.24999772 0.49999129 0.07799456 0.00006570 0.74996038 0.07798164 0.75006196 0.24998236 0.07796850 0.75004927 0.00004168 0.07797170 0.49998586 0.25004431 0.07797839 0.00000588 0.00003671 0.07797250 0.33261823 0.33310259 0.15606761 0.08422513 0.58202959 0.15627096 0.08448195 0.33349370 0.15653894 0.83364683 0.58292390 0.15564260 0.58413061 0.08294957 0.15542387 0.58403892 0.83280069 0.15557221 0.33397508 0.08239807 0.15555502 0.83406648 0.83290798 0.15539757 0.58391025 0.58256279 0.15569327 0.58456743 0.33216905 0.15521769 0.33382516 0.58326652 0.15544480 0.83421113 0.33257663 0.15541245 0.33371959 0.83277916 0.15562304 0.08351273 0.08305200 0.15539696 0.08331360 0.83320525 0.15532453 0.83389796 0.08275983 0.15579284 0.42001973 0.41516453 0.23346291 0.41975369 0.16298803 0.23450044 0.16791700 0.41466779 0.23695769 0.66822899 0.16505935 0.23520835 0.16773136 0.66748777 0.23445042 0.91760131 0.91558890 0.23498092 0.91583507 0.66707942 0.23473621 0.66797449 0.91524082 0.23488170 0.16798254 0.16311239 0.23458417 0.91557544 0.41565119 0.23473155 0.91759993 0.16533527 0.23495915 0.66805804 0.41534977 0.23504073 0.41809178 0.91468809 0.23492201 0.41797864 0.66563548 0.23533295 0.16771755 0.91529786 0.23486211 0.66725181 0.66561133 0.23501038 0.47452145 0.35232835 0.33098629 0.39580490 0.50912103 0.31851981 0.25169981 0.43097888 0.32331507 0.08605298 0.51042218 0.32084276 0.39060555 0.44090206 0.33832497 0.16978240 0.42163720 0.31380488 0.53210731 0.46528004 0.40368548 0.28173687 0.59655462 0.43125072 0.39850680 0.47267296 0.40945772 position of ions in cartesian coordinates (Angst): 11.08752213 6.40129126 29.05067384 9.70162825 8.80172392 29.05069650 8.31575805 6.40126582 29.05077291 6.92993857 8.80164413 29.05073398 12.47318207 4.00086457 29.05027204 11.08720992 1.60032649 29.05046669 9.70160309 4.00097057 29.05065205 2.77221842 1.60038525 29.05033044 15.24511855 8.80190337 29.05061980 13.85923948 6.40152401 29.05040714 12.47336140 8.80168964 29.05058494 5.54409603 6.40144038 29.05060702 8.31597336 1.60041473 29.05055705 6.93008630 4.00088818 29.05056954 5.54423883 1.60043662 29.05039348 4.15825875 4.00094061 29.05022614 12.47314909 7.20123190 2.26524256 11.08746071 4.80122142 2.26522338 9.70155214 7.20133386 2.26550548 2.77271406 4.80059531 2.26591773 5.54383299 0.00020595 2.26517748 4.15792947 2.40118781 2.26574371 2.77238167 0.00019126 2.26517399 1.38691254 2.40090562 2.26546248 8.31575694 4.80128239 2.26529049 6.93003802 7.20131793 2.26525214 5.54337643 4.80068489 2.26592994 4.15809627 7.20077237 2.26555458 9.70162665 2.40021489 2.26517283 8.31595230 0.00040019 2.26526580 6.92940135 2.40080970 2.26546016 0.00026869 0.00035247 2.26528904 5.53424260 3.19829686 4.53414020 4.16024752 5.58837867 4.54004800 2.78534858 3.20205211 4.54783347 12.47396852 5.59696542 4.52179263 6.93602445 0.79644337 4.51543800 11.09177007 7.99616667 4.51974763 4.15951789 0.79114812 4.51924822 13.86439538 7.99719682 4.51467392 9.70316224 5.59349821 4.52326472 8.32240315 3.18933344 4.50944797 6.93439495 5.60025510 4.51604606 11.09243729 3.19324683 4.51510622 8.31638535 7.99595995 4.52122437 1.38629189 0.79742685 4.51465620 5.54252119 8.00005107 4.51255193 9.70411826 0.79462157 4.52615746 6.95816055 3.98621761 6.78266018 5.55728317 1.56493561 6.81280293 4.16036914 3.98144814 6.88419196 8.32358623 1.58482346 6.83336942 5.55980589 6.40890855 6.81134973 15.24887523 8.79106074 6.82676203 13.85169323 6.40498776 6.81965262 12.47935808 8.78771863 6.82387945 2.76661100 1.56612965 6.81523549 12.45503492 3.99089030 6.81951723 11.08986646 1.58747272 6.82612956 9.70916336 3.98799620 6.82849966 9.70586943 8.78241158 6.82505055 8.32400437 6.39112372 6.83698935 6.93337562 8.78826631 6.82331032 11.08753721 6.39089184 6.82761792 7.21408645 3.38289370 9.61594940 7.21053631 4.88834443 9.25376812 5.17968049 4.13805968 9.39308198 3.78356061 4.90083747 9.32125541 6.77472319 4.23333746 9.82915575 4.21968522 4.04836519 9.11678804 8.47867716 4.46740354 11.72803608 6.43055920 5.72784128 12.52887273 7.03844395 4.53838693 11.89573356 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4765 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4221719E+04 (-0.2538652E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.943342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792681 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400510.20482735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36804282 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00092754 eigenvalues EBANDS = 2458.74823775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.71913680 eV energy without entropy = 4221.71820926 energy(sigma->0) = 4221.71882762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4326295E+04 (-0.3931155E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.943342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792681 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400510.20482735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36804282 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00254765 eigenvalues EBANDS = -1867.54354059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.57611673 eV energy without entropy = -104.57356908 energy(sigma->0) = -104.57526751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3214991E+03 (-0.3010384E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.943342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792681 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400510.20482735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36804282 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01304497 eigenvalues EBANDS = -2189.05820560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.07518911 eV energy without entropy = -426.08823408 energy(sigma->0) = -426.07953744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.8506787E+01 (-0.8351784E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.943342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792681 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400510.20482735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36804282 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01331299 eigenvalues EBANDS = -2197.56526065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.58197615 eV energy without entropy = -434.59528914 energy(sigma->0) = -434.58641381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11208 total energy-change (2. order) :-0.2875647E+00 (-0.2868663E+00) number of electron 674.0000014 magnetization 69.8790370 augmentation part 188.4069914 magnetization 53.6824747 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14402.943342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10081E+02 rms(broyden)= 0.10081E+02 rms(prec ) = 0.10153E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792681 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400510.20482735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36804282 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01337462 eigenvalues EBANDS = -2197.85288695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.86954081 eV energy without entropy = -434.88291543 energy(sigma->0) = -434.87399902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9681 total energy-change (2. order) : 0.4640559E+02 (-0.1066112E+02) number of electron 674.0000016 magnetization 67.0942894 augmentation part 199.4742413 magnetization 51.4266303 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.882298 electrons x Angstroem Tr[quadrupol] -14389.214679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022774 eV added-field ion interaction 18.624668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73181E+01 rms(broyden)= 0.73175E+01 rms(prec ) = 0.78780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8894 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.25407641 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399669.49221646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.84764913 PAW double counting = 52163.23115614 -50455.40131176 entropy T*S EENTRO = 0.00785549 eigenvalues EBANDS = -2926.21806259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.46394810 eV energy without entropy = -388.47180359 energy(sigma->0) = -388.46656660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11480 total energy-change (2. order) :-0.4536837E+03 (-0.4893390E+02) number of electron 674.0000013 magnetization 65.5492162 augmentation part 181.0504942 magnetization 43.9250663 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.883144 electrons x Angstroem Tr[quadrupol] -14405.721592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.386061 eV added-field ion interaction -165.835012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15417E+02 rms(broyden)= 0.15417E+02 rms(prec ) = 0.20758E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5990 1.0535 0.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1186.43110995 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400513.48580431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.87982362 PAW double counting = 56013.00628013 -54337.79685738 entropy T*S EENTRO = 0.01268152 eigenvalues EBANDS = -2310.50181786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.14767882 eV energy without entropy = -842.16036033 energy(sigma->0) = -842.15190599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9972 total energy-change (2. order) : 0.3448314E+03 (-0.1169171E+02) number of electron 674.0000015 magnetization 62.7092158 augmentation part 195.4854791 magnetization 50.4448257 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.839006 electrons x Angstroem Tr[quadrupol] -14405.395984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.098941 eV added-field ion interaction 49.793946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92046E+01 rms(broyden)= 0.92043E+01 rms(prec ) = 0.10321E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6269 1.3928 0.3301 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.34718758 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400273.82740880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.50276851 PAW double counting = 58019.35990105 -56369.34942363 entropy T*S EENTRO = -0.00840205 eigenvalues EBANDS = -2396.64784964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.31632145 eV energy without entropy = -497.30791939 energy(sigma->0) = -497.31352076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.7871521E+02 (-0.6730187E+01) number of electron 674.0000015 magnetization 60.0723222 augmentation part 200.2263499 magnetization 49.2739723 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.586104 electrons x Angstroem Tr[quadrupol] -14385.465086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010050 eV added-field ion interaction -10.623518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58408E+01 rms(broyden)= 0.58406E+01 rms(prec ) = 0.77976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7110 1.6794 0.6760 0.3672 0.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.01861501 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399648.95994820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20639707 PAW double counting = 60766.15874067 -59146.18176979 entropy T*S EENTRO = -0.02022961 eigenvalues EBANDS = -2857.12982500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.60111432 eV energy without entropy = -418.58088471 energy(sigma->0) = -418.59437112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) : 0.2794545E+02 (-0.4235212E+01) number of electron 674.0000015 magnetization 58.1974651 augmentation part 199.7321290 magnetization 43.3898319 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.625976 electrons x Angstroem Tr[quadrupol] -14414.029174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.201739 eV added-field ion interaction -63.267412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41993E+01 rms(broyden)= 0.41989E+01 rms(prec ) = 0.59322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6973 1.8399 0.5896 0.5896 0.3429 0.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.18303085 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400337.50871478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.84191442 PAW double counting = 61220.77285118 -59593.31223803 entropy T*S EENTRO = -0.01190524 eigenvalues EBANDS = -2096.92751083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.65566690 eV energy without entropy = -390.64376166 energy(sigma->0) = -390.65169849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) : 0.6640223E+01 (-0.2248190E+01) number of electron 674.0000016 magnetization 56.7737167 augmentation part 199.4910396 magnetization 40.7987353 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.975955 electrons x Angstroem Tr[quadrupol] -14422.819673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027866 eV added-field ion interaction -38.073076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44084E+01 rms(broyden)= 0.44082E+01 rms(prec ) = 0.54960E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6593 2.0885 0.6504 0.4251 0.4251 0.1256 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.55124072 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400518.19190978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.27400382 PAW double counting = 61833.24111916 -60208.41630988 entropy T*S EENTRO = -0.01171629 eigenvalues EBANDS = -1933.76877710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.01544382 eV energy without entropy = -384.00372754 energy(sigma->0) = -384.01153839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9966 total energy-change (2. order) : 0.1289737E+02 (-0.6568424E+00) number of electron 674.0000015 magnetization 55.7143326 augmentation part 200.4977542 magnetization 39.3147736 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.443039 electrons x Angstroem Tr[quadrupol] -14415.031320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005742 eV added-field ion interaction -18.605319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24829E+01 rms(broyden)= 0.24821E+01 rms(prec ) = 0.30403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6350 2.0556 0.5646 0.5646 0.4346 0.4346 0.1253 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.04112147 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400338.73136743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.76966482 PAW double counting = 62506.30828355 -60889.46561404 entropy T*S EENTRO = -0.00317825 eigenvalues EBANDS = -2110.34389289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.11807724 eV energy without entropy = -371.11489900 energy(sigma->0) = -371.11701783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) :-0.2135281E+01 (-0.3550850E+00) number of electron 674.0000015 magnetization 54.9120449 augmentation part 200.8345810 magnetization 38.6978221 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.023095 electrons x Angstroem Tr[quadrupol] -14409.230391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.832053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19990E+01 rms(broyden)= 0.19989E+01 rms(prec ) = 0.24628E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6160 2.0722 0.6020 0.6020 0.1254 0.4794 0.3969 0.3969 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.82011352 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400193.20337619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.22968751 PAW double counting = 62382.22202109 -60765.05008047 entropy T*S EENTRO = -0.00045640 eigenvalues EBANDS = -2273.57817236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.25335778 eV energy without entropy = -373.25290138 energy(sigma->0) = -373.25320564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10196 total energy-change (2. order) :-0.7794120E+00 (-0.1589757E+00) number of electron 674.0000015 magnetization 53.0596463 augmentation part 200.8705686 magnetization 37.3394969 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.133222 electrons x Angstroem Tr[quadrupol] -14405.134757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000519 eV added-field ion interaction 6.389596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13382E+01 rms(broyden)= 0.13381E+01 rms(prec ) = 0.14615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6579 2.1368 0.8842 0.8842 0.5896 0.4137 0.4137 0.1254 0.2726 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.04125891 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400107.55318091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.06683036 PAW double counting = 62386.68763580 -60769.73203401 entropy T*S EENTRO = -0.01422691 eigenvalues EBANDS = -2364.83595854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.03276979 eV energy without entropy = -374.01854287 energy(sigma->0) = -374.02802748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.6392818E+01 (-0.1769947E+00) number of electron 674.0000015 magnetization 50.8440735 augmentation part 201.1090933 magnetization 35.3673990 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.370571 electrons x Angstroem Tr[quadrupol] -14397.901080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004017 eV added-field ion interaction 15.562034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16282E+01 rms(broyden)= 0.16281E+01 rms(prec ) = 0.19942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6543 2.0750 1.0304 1.0304 0.5235 0.5235 0.3879 0.3879 0.1254 0.2418 0.2168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.21019852 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399961.84011996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.92912176 PAW double counting = 62486.21132830 -60870.31163928 entropy T*S EENTRO = -0.01068337 eigenvalues EBANDS = -2520.92069940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.42558791 eV energy without entropy = -380.41490454 energy(sigma->0) = -380.42202678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10653 total energy-change (2. order) :-0.4015391E+01 (-0.1635472E+00) number of electron 674.0000015 magnetization 48.4233513 augmentation part 200.8676774 magnetization 33.4973868 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.619675 electrons x Angstroem Tr[quadrupol] -14395.729088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011234 eV added-field ion interaction 16.778668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15276E+01 rms(broyden)= 0.15276E+01 rms(prec ) = 0.18859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6665 1.6479 1.6479 1.0471 0.6433 0.6433 0.3982 0.3982 0.1254 0.2928 0.2928 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.41961656 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399939.17577134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.93020669 PAW double counting = 62447.62156003 -60829.44708153 entropy T*S EENTRO = -0.01936824 eigenvalues EBANDS = -2549.07704628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.44097858 eV energy without entropy = -384.42161034 energy(sigma->0) = -384.43452250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10913 total energy-change (2. order) :-0.3757911E+01 (-0.1761133E+00) number of electron 674.0000015 magnetization 46.6154839 augmentation part 200.5074201 magnetization 31.8591803 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.762778 electrons x Angstroem Tr[quadrupol] -14395.450735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017022 eV added-field ion interaction 16.101694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98217E+00 rms(broyden)= 0.98212E+00 rms(prec ) = 0.10942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6786 1.8753 1.8753 0.9095 0.6504 0.6504 0.6499 0.3637 0.3637 0.1254 0.2702 0.2234 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.73685435 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399955.66911925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.23317113 PAW double counting = 62374.42416255 -60753.55148078 entropy T*S EENTRO = -0.00521919 eigenvalues EBANDS = -2535.67416344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.19888909 eV energy without entropy = -388.19366990 energy(sigma->0) = -388.19714936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10233 total energy-change (2. order) :-0.2181006E+01 (-0.4970769E-01) number of electron 674.0000015 magnetization 46.3007203 augmentation part 200.7419758 magnetization 31.8370662 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.904479 electrons x Angstroem Tr[quadrupol] -14394.594465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023933 eV added-field ion interaction 16.394271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99698E+00 rms(broyden)= 0.99600E+00 rms(prec ) = 0.10542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6395 1.9208 1.9208 0.6502 0.6502 0.7481 0.7481 0.3589 0.3589 0.2729 0.1254 0.2065 0.1761 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.02252031 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399945.07452107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.55217152 PAW double counting = 62394.65793934 -60773.71748022 entropy T*S EENTRO = -0.01308838 eigenvalues EBANDS = -2547.11434223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.37989521 eV energy without entropy = -390.36680682 energy(sigma->0) = -390.37553241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) : 0.5834827E+00 (-0.1130182E-01) number of electron 674.0000015 magnetization 43.2778730 augmentation part 200.4652472 magnetization 28.9643093 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.881976 electrons x Angstroem Tr[quadrupol] -14396.136343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022757 eV added-field ion interaction 42.301339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66831E+00 rms(broyden)= 0.66779E+00 rms(prec ) = 0.70248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6577 2.0311 2.0311 0.8043 0.6738 0.6738 0.5845 0.5845 0.4080 0.4080 0.1254 0.2545 0.2545 0.1872 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.93076435 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399952.85511088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.88906731 PAW double counting = 62394.35931594 -60773.66012718 entropy T*S EENTRO = -0.01396337 eigenvalues EBANDS = -2564.75326423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.79641254 eV energy without entropy = -389.78244916 energy(sigma->0) = -389.79175808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12248 total energy-change (2. order) :-0.4588641E+01 (-0.8386239E-01) number of electron 674.0000015 magnetization 39.9797981 augmentation part 200.8412264 magnetization 26.6090196 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.044016 electrons x Angstroem Tr[quadrupol] -14394.814359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031888 eV added-field ion interaction 59.418007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97068E+00 rms(broyden)= 0.97000E+00 rms(prec ) = 0.10311E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 2.2075 2.2075 0.9519 0.9519 0.6660 0.6660 0.7487 0.3798 0.3798 0.3946 0.1254 0.2486 0.2486 0.1946 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.03830205 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399908.66786494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.53554043 PAW double counting = 62393.13163651 -60772.89994012 entropy T*S EENTRO = -0.01445083 eigenvalues EBANDS = -2626.81518169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.38505304 eV energy without entropy = -394.37060221 energy(sigma->0) = -394.38023610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12728 total energy-change (2. order) :-0.2363960E+01 (-0.1123622E+00) number of electron 674.0000015 magnetization 35.8766964 augmentation part 200.4537055 magnetization 23.9597366 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.018557 electrons x Angstroem Tr[quadrupol] -14395.308035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030351 eV added-field ion interaction 57.969017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54992E+00 rms(broyden)= 0.54817E+00 rms(prec ) = 0.57064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7457 2.4865 2.4865 1.1983 1.1983 0.6604 0.6604 0.5910 0.5910 0.3791 0.3791 0.1254 0.3145 0.2601 0.2358 0.1904 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.59084817 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399920.08527801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.83679741 PAW double counting = 62299.82336106 -60679.21443723 entropy T*S EENTRO = -0.01475424 eigenvalues EBANDS = -2614.99245541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.74901272 eV energy without entropy = -396.73425848 energy(sigma->0) = -396.74409464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12929 total energy-change (2. order) :-0.5545229E+01 (-0.1400457E+00) number of electron 674.0000015 magnetization 33.2416058 augmentation part 200.3336566 magnetization 22.7721694 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.029972 electrons x Angstroem Tr[quadrupol] -14394.271873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031036 eV added-field ion interaction 43.253378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55223E+00 rms(broyden)= 0.55212E+00 rms(prec ) = 0.58400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7553 3.0909 2.3649 1.2589 1.2589 0.6606 0.6606 0.5876 0.5876 0.3771 0.3771 0.3871 0.1254 0.2684 0.2325 0.2325 0.1940 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.87452515 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399917.84060392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.43427414 PAW double counting = 62213.81667846 -60592.68494513 entropy T*S EENTRO = -0.01191145 eigenvalues EBANDS = -2604.18916452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.29424174 eV energy without entropy = -402.28233029 energy(sigma->0) = -402.29027126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11923 total energy-change (2. order) :-0.2472536E+01 (-0.5802976E-01) number of electron 674.0000015 magnetization 29.0483935 augmentation part 200.2276753 magnetization 19.4225915 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.982470 electrons x Angstroem Tr[quadrupol] -14393.843624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028239 eV added-field ion interaction 35.395905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47491E+00 rms(broyden)= 0.47490E+00 rms(prec ) = 0.49054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8244 4.3036 2.3266 1.3029 1.3029 0.6853 0.6853 0.6693 0.6693 0.6141 0.3802 0.3802 0.3280 0.1254 0.2502 0.2502 0.1755 0.1901 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.01984832 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399917.92817882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.53257814 PAW double counting = 62166.94941115 -60545.57562027 entropy T*S EENTRO = -0.01594062 eigenvalues EBANDS = -2597.05578076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.76677733 eV energy without entropy = -404.75083671 energy(sigma->0) = -404.76146379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12936 total energy-change (2. order) :-0.3473841E+01 (-0.1198739E+00) number of electron 674.0000015 magnetization 24.3399542 augmentation part 200.0911607 magnetization 16.5579490 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.837948 electrons x Angstroem Tr[quadrupol] -14394.157259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020542 eV added-field ion interaction 27.689000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64443E+00 rms(broyden)= 0.64442E+00 rms(prec ) = 0.74046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8600 5.1558 2.4323 1.3621 1.3621 0.7220 0.7220 0.6996 0.6996 0.6516 0.3807 0.3807 0.3420 0.1254 0.2615 0.2615 0.2303 0.1873 0.1816 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.32064049 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399926.92807815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.04298698 PAW double counting = 62088.73627567 -60467.07273793 entropy T*S EENTRO = -0.02685138 eigenvalues EBANDS = -2581.61975959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.24061838 eV energy without entropy = -408.21376700 energy(sigma->0) = -408.23166792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12969 total energy-change (2. order) :-0.2216829E+01 (-0.1177573E+00) number of electron 674.0000015 magnetization 24.1308940 augmentation part 199.9715618 magnetization 18.4993972 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.628303 electrons x Angstroem Tr[quadrupol] -14396.082879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011549 eV added-field ion interaction 20.761522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62284E+00 rms(broyden)= 0.62283E+00 rms(prec ) = 0.70951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8218 5.0800 2.3753 1.3347 1.3347 0.7020 0.7020 0.7100 0.7100 0.6669 0.2705 0.3800 0.3800 0.3455 0.1254 0.2637 0.2637 0.2376 0.1786 0.1878 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.40215564 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399959.32590344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46928018 PAW double counting = 61963.72146418 -60341.45274044 entropy T*S EENTRO = -0.02226646 eigenvalues EBANDS = -2543.55634228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45744710 eV energy without entropy = -410.43518064 energy(sigma->0) = -410.45002495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10794 total energy-change (2. order) :-0.3505315E-01 (-0.2010887E-02) number of electron 674.0000015 magnetization 24.4380630 augmentation part 199.9593458 magnetization 18.9050685 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.616433 electrons x Angstroem Tr[quadrupol] -14396.210160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011117 eV added-field ion interaction 20.369313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61303E+00 rms(broyden)= 0.61303E+00 rms(prec ) = 0.69740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7877 5.0940 2.3846 1.3381 1.3381 0.7037 0.7037 0.7064 0.7064 0.6653 0.3800 0.3800 0.3447 0.1254 0.2628 0.2628 0.2374 0.1785 0.1878 0.1878 0.1770 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.01037816 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399961.50519882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45020065 PAW double counting = 61958.08567213 -60335.79765995 entropy T*S EENTRO = -0.02220900 eigenvalues EBANDS = -2541.02058894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49250025 eV energy without entropy = -410.47029125 energy(sigma->0) = -410.48509725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10515 total energy-change (2. order) : 0.1646780E+00 (-0.5580048E-03) number of electron 674.0000015 magnetization 24.9412476 augmentation part 199.9632389 magnetization 19.2459579 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.632394 electrons x Angstroem Tr[quadrupol] -14396.018906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011700 eV added-field ion interaction 20.896718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61126E+00 rms(broyden)= 0.61126E+00 rms(prec ) = 0.69777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7745 5.0859 2.3828 1.3364 1.3364 0.7053 0.7053 0.7094 0.7094 0.6666 0.4744 0.3801 0.3801 0.3434 0.1254 0.2622 0.2622 0.2366 0.1876 0.1876 0.1784 0.1919 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.53720048 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399958.79597460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59652642 PAW double counting = 61966.85845093 -60344.58433113 entropy T*S EENTRO = -0.02294059 eigenvalues EBANDS = -2544.22365928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32782224 eV energy without entropy = -410.30488166 energy(sigma->0) = -410.32017538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10484 total energy-change (2. order) : 0.2101949E+00 (-0.7015908E-03) number of electron 674.0000015 magnetization 26.3670902 augmentation part 199.9681621 magnetization 20.3997287 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.657855 electrons x Angstroem Tr[quadrupol] -14395.748972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012661 eV added-field ion interaction 21.738039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60272E+00 rms(broyden)= 0.60272E+00 rms(prec ) = 0.68755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8260 5.0544 2.3759 1.7863 1.3270 1.3270 0.7481 0.7481 0.7065 0.7065 0.6757 0.4164 0.4164 0.3802 0.3802 0.3406 0.1254 0.2614 0.2614 0.2392 0.1892 0.1892 0.1785 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.37756040 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399955.01724675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.78353980 PAW double counting = 61976.43772649 -60354.14759742 entropy T*S EENTRO = -0.02423236 eigenvalues EBANDS = -2548.83428302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11762733 eV energy without entropy = -410.09339497 energy(sigma->0) = -410.10954988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12264 total energy-change (2. order) : 0.3538636E+00 (-0.3064135E-02) number of electron 674.0000015 magnetization 30.4420007 augmentation part 199.9799812 magnetization 23.7237074 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.718862 electrons x Angstroem Tr[quadrupol] -14395.064511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015118 eV added-field ion interaction 23.753936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59025E+00 rms(broyden)= 0.59024E+00 rms(prec ) = 0.67396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9670 5.0088 5.0990 2.4028 1.3270 1.3270 0.9021 0.9021 0.6734 0.6734 0.6226 0.6226 0.6406 0.3794 0.3794 0.3571 0.1254 0.2985 0.2574 0.2406 0.2406 0.1897 0.1897 0.1775 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.39099983 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399945.27615992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.12162074 PAW double counting = 61990.70455067 -60368.36234739 entropy T*S EENTRO = -0.02629358 eigenvalues EBANDS = -2560.62303965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76376376 eV energy without entropy = -409.73747019 energy(sigma->0) = -409.75499924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15363 total energy-change (2. order) : 0.6675073E+00 (-0.1448680E-01) number of electron 674.0000015 magnetization 33.2273472 augmentation part 199.9856462 magnetization 24.3971061 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.832305 electrons x Angstroem Tr[quadrupol] -14393.405153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020266 eV added-field ion interaction 27.502527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58441E+00 rms(broyden)= 0.58440E+00 rms(prec ) = 0.67702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0179 6.6578 5.1685 2.4119 1.3285 1.3285 0.9532 0.9532 0.6723 0.6723 0.6564 0.6564 0.6413 0.3795 0.3795 0.1254 0.3322 0.3322 0.3270 0.2525 0.2525 0.2411 0.1893 0.1893 0.1778 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.13444312 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399924.62448267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.02686030 PAW double counting = 62029.10454754 -60406.53416566 entropy T*S EENTRO = -0.01568772 eigenvalues EBANDS = -2585.49467695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.09625651 eV energy without entropy = -409.08056879 energy(sigma->0) = -409.09102727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14370 total energy-change (2. order) : 0.2723960E+00 (-0.6177071E-02) number of electron 674.0000015 magnetization 26.7223322 augmentation part 199.9686437 magnetization 16.9564822 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.873773 electrons x Angstroem Tr[quadrupol] -14392.547293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022336 eV added-field ion interaction 28.872792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63108E+00 rms(broyden)= 0.63108E+00 rms(prec ) = 0.72260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9213 5.9257 2.2607 2.2607 2.3538 1.3401 1.3401 0.9240 0.9240 0.6782 0.6782 0.6525 0.6525 0.6380 0.3794 0.3794 0.3572 0.1254 0.3203 0.2962 0.2479 0.2479 0.2461 0.1894 0.1894 0.1778 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.50263883 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399915.40600650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.55347606 PAW double counting = 62058.42484983 -60435.75642525 entropy T*S EENTRO = -0.01018829 eigenvalues EBANDS = -2596.43911073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.82386053 eV energy without entropy = -408.81367224 energy(sigma->0) = -408.82046443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15762 total energy-change (2. order) :-0.1316719E+01 (-0.2476406E-01) number of electron 674.0000015 magnetization 17.4238805 augmentation part 199.9310992 magnetization 10.2921823 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.757059 electrons x Angstroem Tr[quadrupol] -14394.649447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016767 eV added-field ion interaction 25.016110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65220E+00 rms(broyden)= 0.65220E+00 rms(prec ) = 0.73883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0270 7.2095 3.3174 3.3174 2.3205 1.3657 1.3657 0.9278 0.9278 0.6794 0.6794 0.6802 0.6802 0.6199 0.3794 0.3794 0.3912 0.3912 0.1254 0.3087 0.2525 0.2457 0.2457 0.1693 0.1778 0.1894 0.1894 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.65152505 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399942.56754413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.05413018 PAW double counting = 61984.18008879 -60361.47137651 entropy T*S EENTRO = -0.02670228 eigenvalues EBANDS = -2565.26760569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14057907 eV energy without entropy = -410.11387679 energy(sigma->0) = -410.13167831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17003 total energy-change (2. order) :-0.1593872E+01 (-0.5616993E-01) number of electron 674.0000015 magnetization 8.5540156 augmentation part 199.8475062 magnetization 5.4906216 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.563217 electrons x Angstroem Tr[quadrupol] -14397.632871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009280 eV added-field ion interaction 18.610837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65566E+00 rms(broyden)= 0.65564E+00 rms(prec ) = 0.71241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0858 8.2425 4.0283 4.0283 2.3032 1.3493 1.3493 0.9369 0.9369 0.6798 0.6798 0.6962 0.6962 0.5966 0.3795 0.3795 0.4126 0.4126 0.3134 0.1254 0.2518 0.2488 0.2488 0.2086 0.1893 0.1893 0.1672 0.1777 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.25373923 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399982.89436517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56559331 PAW double counting = 61883.35685517 -60260.44375318 entropy T*S EENTRO = -0.00068318 eigenvalues EBANDS = -2518.87874238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.73445068 eV energy without entropy = -411.73376750 energy(sigma->0) = -411.73422295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16323 total energy-change (2. order) :-0.1036543E+01 (-0.3087533E-01) number of electron 674.0000015 magnetization 4.7539924 augmentation part 199.8382472 magnetization 3.3554924 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.432622 electrons x Angstroem Tr[quadrupol] -14400.001494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005476 eV added-field ion interaction 14.295488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47711E+00 rms(broyden)= 0.47710E+00 rms(prec ) = 0.52690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1120 10.2887 3.7413 3.7413 2.2207 1.3689 1.3689 0.8762 0.8762 0.6785 0.6785 0.6873 0.6873 0.6659 0.4137 0.4137 0.3788 0.3788 0.3753 0.3442 0.1254 0.2847 0.2563 0.2439 0.2439 0.1691 0.1779 0.1894 0.1894 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.94219487 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400009.79559100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.57347512 PAW double counting = 61808.78945781 -60185.75192966 entropy T*S EENTRO = 0.01192322 eigenvalues EBANDS = -2487.84742941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.77099351 eV energy without entropy = -412.78291674 energy(sigma->0) = -412.77496792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15495 total energy-change (2. order) :-0.8217892E+00 (-0.1747935E-01) number of electron 674.0000015 magnetization 8.8011739 augmentation part 199.8722426 magnetization 8.2158186 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.281625 electrons x Angstroem Tr[quadrupol] -14401.652785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002320 eV added-field ion interaction 7.625425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43985E+00 rms(broyden)= 0.43984E+00 rms(prec ) = 0.49296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1224 11.0044 3.4134 3.4134 2.1296 1.5552 1.5552 0.9766 0.9766 0.7650 0.7650 0.6832 0.6832 0.6514 0.5630 0.5630 0.5134 0.3794 0.3794 0.3681 0.1254 0.3095 0.2557 0.2557 0.2411 0.2411 0.1894 0.1894 0.1691 0.1778 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.27528702 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400030.11819772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84501903 PAW double counting = 61814.94992847 -60192.41946494 entropy T*S EENTRO = 0.00574885 eigenvalues EBANDS = -2460.43800899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.59278275 eV energy without entropy = -413.59853160 energy(sigma->0) = -413.59469903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16040 total energy-change (2. order) :-0.6540452E+00 (-0.2157483E-01) number of electron 674.0000015 magnetization 7.4671896 augmentation part 199.8645774 magnetization 6.1322920 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.233311 electrons x Angstroem Tr[quadrupol] -14402.382266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001593 eV added-field ion interaction 15.366780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37168E+00 rms(broyden)= 0.37168E+00 rms(prec ) = 0.40164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1829 12.7931 3.6448 3.6448 1.9951 1.7154 1.7154 1.0573 1.0573 0.8190 0.8190 0.6814 0.6814 0.6502 0.6502 0.4953 0.4953 0.3795 0.3795 0.3672 0.1254 0.3304 0.2822 0.2506 0.2506 0.2428 0.2428 0.1894 0.1894 0.1691 0.1778 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.01737018 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400036.69408652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29401080 PAW double counting = 61899.49540692 -60277.47395841 entropy T*S EENTRO = 0.01022326 eigenvalues EBANDS = -2461.20269967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24682791 eV energy without entropy = -414.25705116 energy(sigma->0) = -414.25023566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15440 total energy-change (2. order) :-0.8815310E+00 (-0.1175146E-01) number of electron 674.0000015 magnetization 4.0080529 augmentation part 199.8848313 magnetization 2.8611432 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.096581 electrons x Angstroem Tr[quadrupol] -14403.615561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction 3.767747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31268E+00 rms(broyden)= 0.31268E+00 rms(prec ) = 0.33367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 15.0967 3.6156 3.6156 1.8737 1.8062 1.8062 1.0551 1.0551 0.8787 0.8787 0.6805 0.6805 0.6335 0.6335 0.5176 0.3794 0.3794 0.4299 0.4299 0.3989 0.1254 0.3033 0.2617 0.2617 0.2439 0.2439 0.2080 0.1893 0.1893 0.1691 0.1774 0.1774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.41965626 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400051.98656765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41042382 PAW double counting = 61939.62022406 -60318.03335625 entropy T*S EENTRO = 0.00623705 eigenvalues EBANDS = -2433.87188172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.12835891 eV energy without entropy = -415.13459595 energy(sigma->0) = -415.13043792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14506 total energy-change (2. order) :-0.4131680E+00 (-0.7369601E-02) number of electron 674.0000015 magnetization 1.5514369 augmentation part 199.9216106 magnetization 1.0822327 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.026627 electrons x Angstroem Tr[quadrupol] -14405.008569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.833200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23430E+00 rms(broyden)= 0.23430E+00 rms(prec ) = 0.25531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2946 17.7710 3.5228 3.5228 1.9228 1.9228 1.6729 1.0625 1.0625 1.0022 1.0022 0.6807 0.6807 0.6777 0.6777 0.6529 0.4426 0.4426 0.3793 0.3793 0.4101 0.3417 0.1254 0.2993 0.2539 0.2539 0.2416 0.2416 0.1894 0.1894 0.1781 0.1781 0.1691 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.48536116 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400061.69299594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92029279 PAW double counting = 61933.43956611 -60312.09032218 entropy T*S EENTRO = 0.00644273 eigenvalues EBANDS = -2421.91677714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54152693 eV energy without entropy = -415.54796966 energy(sigma->0) = -415.54367451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13677 total energy-change (2. order) :-0.3318540E+00 (-0.4557067E-02) number of electron 674.0000015 magnetization 1.2827573 augmentation part 199.9867137 magnetization 1.3185164 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.040386 electrons x Angstroem Tr[quadrupol] -14405.731829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -3.141945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20605E+00 rms(broyden)= 0.20604E+00 rms(prec ) = 0.22691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 19.0092 3.5395 3.5395 2.0090 2.0090 1.5899 1.2320 1.2320 1.0043 1.0043 0.6820 0.6820 0.7020 0.7020 0.6784 0.5405 0.4452 0.4452 0.3795 0.3795 0.3610 0.1254 0.3099 0.3099 0.2517 0.2517 0.2400 0.2400 0.1894 0.1894 0.1779 0.1779 0.1689 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51018969 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400060.56487614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44379292 PAW double counting = 61929.48633255 -60308.45976762 entropy T*S EENTRO = 0.00430451 eigenvalues EBANDS = -2417.60026240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87338096 eV energy without entropy = -415.87768547 energy(sigma->0) = -415.87481580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12397 total energy-change (2. order) :-0.2248035E+00 (-0.2307535E-02) number of electron 674.0000015 magnetization 1.7657873 augmentation part 200.0131408 magnetization 1.8249073 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.030548 electrons x Angstroem Tr[quadrupol] -14405.518194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -2.558840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18457E+00 rms(broyden)= 0.18457E+00 rms(prec ) = 0.20944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 19.4659 3.5626 3.5626 2.0801 2.0801 1.5125 1.4047 1.4047 0.9955 0.9955 0.6823 0.6823 0.7368 0.7368 0.6196 0.6196 0.4927 0.4927 0.3794 0.3794 0.3821 0.3821 0.1254 0.3124 0.2934 0.2534 0.2457 0.2457 0.2376 0.1894 0.1894 0.1778 0.1778 0.1690 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.09331502 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400046.09058909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12827216 PAW double counting = 61936.88619754 -60315.96903405 entropy T*S EENTRO = 0.00509242 eigenvalues EBANDS = -2432.45834402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09818450 eV energy without entropy = -416.10327691 energy(sigma->0) = -416.09988197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11880 total energy-change (2. order) :-0.1874740E+00 (-0.1672945E-02) number of electron 674.0000015 magnetization 1.6315464 augmentation part 200.0340723 magnetization 1.5593144 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.004487 electrons x Angstroem Tr[quadrupol] -14404.911022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.375838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14711E+00 rms(broyden)= 0.14711E+00 rms(prec ) = 0.16812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 20.0373 3.5115 3.5115 2.0433 2.0433 1.5952 1.5952 1.5576 0.9987 0.9987 0.7972 0.7972 0.6815 0.6815 0.6356 0.6356 0.5606 0.4450 0.4450 0.3794 0.3794 0.3960 0.3398 0.1254 0.3046 0.2833 0.2492 0.2492 0.2451 0.2375 0.1894 0.1894 0.1778 0.1778 0.1690 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02801995 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400024.73065276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85487691 PAW double counting = 61951.76214188 -60330.94683346 entropy T*S EENTRO = 0.00389434 eigenvalues EBANDS = -2456.56401087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28565847 eV energy without entropy = -416.28955281 energy(sigma->0) = -416.28695658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11437 total energy-change (2. order) :-0.1211097E+00 (-0.1066256E-02) number of electron 674.0000015 magnetization 1.4290172 augmentation part 200.0595893 magnetization 1.3597607 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.041670 electrons x Angstroem Tr[quadrupol] -14404.322194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 3.366208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12048E+00 rms(broyden)= 0.12048E+00 rms(prec ) = 0.13755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 20.5446 3.4602 3.4602 1.9941 1.8499 1.8499 1.7105 1.7105 1.0105 1.0105 0.8666 0.8666 0.6809 0.6809 0.6508 0.6508 0.5531 0.5531 0.4505 0.4505 0.3794 0.3794 0.3667 0.1254 0.3229 0.3062 0.2774 0.2535 0.2455 0.2455 0.2376 0.1894 0.1894 0.1778 0.1778 0.1690 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01834002 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -400001.94861729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63287401 PAW double counting = 61953.44147715 -60332.71450269 entropy T*S EENTRO = 0.00359173 eigenvalues EBANDS = -2482.14683660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40676814 eV energy without entropy = -416.41035987 energy(sigma->0) = -416.40796538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11115 total energy-change (2. order) :-0.9188170E-01 (-0.6781390E-03) number of electron 674.0000015 magnetization 1.3550303 augmentation part 200.0875699 magnetization 1.3061689 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.073533 electrons x Angstroem Tr[quadrupol] -14403.829576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction 5.720709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10832E+00 rms(broyden)= 0.10832E+00 rms(prec ) = 0.12509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 20.9112 3.4137 3.4137 2.3804 2.1485 2.1485 1.5541 1.5541 1.0153 1.0153 0.9751 0.9751 0.6814 0.6814 0.6911 0.6911 0.5945 0.5945 0.4602 0.4602 0.3794 0.3794 0.3694 0.1254 0.3415 0.3099 0.2908 0.2535 0.2535 0.2455 0.2455 0.2363 0.1894 0.1894 0.1778 0.1778 0.1690 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.37273359 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399983.42519698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45284384 PAW double counting = 61949.12828445 -60328.48054540 entropy T*S EENTRO = 0.00339007 eigenvalues EBANDS = -2502.85706493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49864984 eV energy without entropy = -416.50203991 energy(sigma->0) = -416.49977986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12014 total energy-change (2. order) :-0.9118443E-01 (-0.1058101E-02) number of electron 674.0000015 magnetization 1.4324583 augmentation part 200.1193241 magnetization 1.3628214 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.131482 electrons x Angstroem Tr[quadrupol] -14402.952874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction 9.444520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91400E-01 rms(broyden)= 0.91398E-01 rms(prec ) = 0.10644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 20.9928 3.3884 3.3884 2.5503 2.3245 2.3245 1.5367 1.5367 1.0092 1.0092 1.0316 1.0316 0.6816 0.6816 0.7028 0.7028 0.6068 0.6068 0.4654 0.4654 0.3794 0.3794 0.3723 0.3723 0.3223 0.1254 0.2997 0.2739 0.2521 0.2462 0.2462 0.2369 0.2067 0.1894 0.1894 0.1778 0.1778 0.1690 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.09619645 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399955.27406212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24385394 PAW double counting = 61947.13359648 -60326.59634373 entropy T*S EENTRO = 0.00334890 eigenvalues EBANDS = -2534.50332971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58983427 eV energy without entropy = -416.59318317 energy(sigma->0) = -416.59095057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11738 total energy-change (2. order) :-0.8006406E-01 (-0.8109302E-03) number of electron 674.0000015 magnetization 1.6214268 augmentation part 200.1404155 magnetization 1.5004002 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.190736 electrons x Angstroem Tr[quadrupol] -14402.022592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001064 eV added-field ion interaction 12.562621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69516E-01 rms(broyden)= 0.69515E-01 rms(prec ) = 0.80550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 20.9591 3.3526 3.3526 2.8567 2.5031 2.5031 1.5650 1.5650 1.0991 1.0991 1.0074 1.0074 0.6816 0.6816 0.7176 0.7176 0.6696 0.6696 0.5223 0.4574 0.4574 0.3794 0.3794 0.3705 0.3456 0.1254 0.3072 0.2875 0.2686 0.2532 0.2455 0.2455 0.2373 0.1894 0.1894 0.1778 0.1778 0.1690 0.1683 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.21373909 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399928.88287713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06738605 PAW double counting = 61948.97423665 -60328.52491847 entropy T*S EENTRO = 0.00283372 eigenvalues EBANDS = -2563.82720377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66989833 eV energy without entropy = -416.67273205 energy(sigma->0) = -416.67084291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12215 total energy-change (2. order) :-0.7760311E-01 (-0.1059760E-02) number of electron 674.0000015 magnetization 1.7375773 augmentation part 200.1588104 magnetization 1.5344416 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.266491 electrons x Angstroem Tr[quadrupol] -14400.724073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002078 eV added-field ion interaction 15.961892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55633E-01 rms(broyden)= 0.55631E-01 rms(prec ) = 0.60012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 21.0326 4.1251 3.3255 3.3255 2.4865 2.4865 2.0020 1.1618 1.1618 1.1717 1.0079 1.0079 0.8196 0.8196 0.6816 0.6816 0.7140 0.7140 0.5694 0.4570 0.4570 0.3794 0.3794 0.3831 0.3831 0.1254 0.3227 0.3034 0.2859 0.2522 0.2522 0.2449 0.2449 0.2372 0.1894 0.1894 0.1778 0.1778 0.1690 0.1683 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.61199655 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399895.97114161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88599180 PAW double counting = 61955.15801109 -60334.80519267 entropy T*S EENTRO = 0.00273749 eigenvalues EBANDS = -2599.93680963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74750145 eV energy without entropy = -416.75023894 energy(sigma->0) = -416.74841395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12762 total energy-change (2. order) :-0.8509267E-02 (-0.1610477E-02) number of electron 674.0000015 magnetization 0.9262432 augmentation part 200.1830267 magnetization 0.6387956 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.371267 electrons x Angstroem Tr[quadrupol] -14398.759105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004033 eV added-field ion interaction 20.022140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64060E-01 rms(broyden)= 0.64056E-01 rms(prec ) = 0.66991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3774 21.6037 5.2310 3.3360 3.3360 2.5161 2.5161 2.0753 1.2223 1.2223 1.0024 1.0024 1.0736 1.0736 0.6816 0.6816 0.7170 0.7170 0.7522 0.5898 0.5898 0.4617 0.4617 0.3794 0.3794 0.3679 0.3679 0.1254 0.3215 0.3017 0.2818 0.2510 0.2510 0.2438 0.2438 0.2372 0.1894 0.1894 0.1778 0.1778 0.1690 0.1683 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.67029004 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399848.35620216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73402773 PAW double counting = 61964.78938184 -60344.57329623 entropy T*S EENTRO = 0.00288569 eigenvalues EBANDS = -2651.33000314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75601072 eV energy without entropy = -416.75889640 energy(sigma->0) = -416.75697261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10949 total energy-change (2. order) :-0.7106756E-01 (-0.3821051E-03) number of electron 674.0000015 magnetization 0.2798395 augmentation part 200.1913029 magnetization 0.1426408 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.386891 electrons x Angstroem Tr[quadrupol] -14398.149459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004379 eV added-field ion interaction 18.556087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43006E-01 rms(broyden)= 0.43005E-01 rms(prec ) = 0.47536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 21.9017 5.9689 3.3477 3.3477 2.5025 2.5025 2.1367 1.2589 1.2589 1.1787 1.1787 0.9979 0.9979 0.6816 0.6816 0.7186 0.7186 0.6708 0.6708 0.6027 0.4612 0.4612 0.3794 0.3794 0.4438 0.3760 0.1254 0.3446 0.3079 0.3002 0.2803 0.2512 0.2374 0.2481 0.2443 0.2443 0.1894 0.1894 0.1778 0.1778 0.1690 0.1683 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.20388990 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399834.88062129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61591555 PAW double counting = 61960.63280971 -60340.43682645 entropy T*S EENTRO = 0.00227854 eigenvalues EBANDS = -2663.27142977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82707827 eV energy without entropy = -416.82935682 energy(sigma->0) = -416.82783779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.6805044E-01 (-0.2301465E-03) number of electron 674.0000015 magnetization 0.3180737 augmentation part 200.1931349 magnetization 0.3118676 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.383238 electrons x Angstroem Tr[quadrupol] -14397.860025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004297 eV added-field ion interaction 16.093968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34075E-01 rms(broyden)= 0.34075E-01 rms(prec ) = 0.37832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 21.8687 6.6531 3.3428 3.3428 2.5060 2.5060 2.2395 1.3772 1.3772 1.2346 1.2346 0.9965 0.9965 0.6816 0.6816 0.7298 0.7298 0.7215 0.7215 0.6265 0.6265 0.4617 0.4617 0.3794 0.3794 0.3720 0.3720 0.1254 0.3194 0.3194 0.2890 0.2793 0.2503 0.2503 0.2436 0.2436 0.2372 0.1894 0.1894 0.1778 0.1778 0.1690 0.1683 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.74185382 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399830.65806826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53342487 PAW double counting = 61959.02713291 -60338.83521739 entropy T*S EENTRO = 0.00245121 eigenvalues EBANDS = -2665.01361140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89512871 eV energy without entropy = -416.89757993 energy(sigma->0) = -416.89594579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11162 total energy-change (2. order) :-0.7296981E-01 (-0.2911592E-03) number of electron 674.0000015 magnetization -0.1440835 augmentation part 200.1876813 magnetization -0.1671586 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.387483 electrons x Angstroem Tr[quadrupol] -14397.461949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004393 eV added-field ion interaction 15.116119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27889E-01 rms(broyden)= 0.27889E-01 rms(prec ) = 0.31109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 22.1779 5.0173 3.0643 3.0643 2.3359 2.3359 1.7506 1.7506 0.9677 0.9677 1.0760 0.8230 0.8230 0.7874 0.6301 0.6301 0.5105 0.5105 0.5498 0.4679 0.4679 0.4019 0.3699 0.1355 0.3227 0.3119 0.3119 0.2982 0.1646 0.1962 0.1692 0.1706 0.1888 0.1773 0.1826 0.2746 0.2362 0.2362 0.2495 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.76390874 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399825.12156139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45992533 PAW double counting = 61965.12863342 -60344.93763723 entropy T*S EENTRO = 0.00228412 eigenvalues EBANDS = -2669.57055704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96809852 eV energy without entropy = -416.97038264 energy(sigma->0) = -416.96885990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11952 total energy-change (2. order) :-0.1658013E-01 (-0.4026320E-03) number of electron 674.0000015 magnetization 0.0723860 augmentation part 200.1676504 magnetization 0.1551878 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.336629 electrons x Angstroem Tr[quadrupol] -14397.923515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003315 eV added-field ion interaction 13.132275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21220E-01 rms(broyden)= 0.21216E-01 rms(prec ) = 0.22435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 21.9689 6.6129 3.0707 3.0707 2.5469 2.0585 2.0585 1.5430 1.5430 0.9591 0.9591 0.8309 0.8309 0.7044 0.7044 0.6942 0.5058 0.5058 0.5401 0.5142 0.5142 0.4056 0.3892 0.1366 0.3485 0.3135 0.3135 0.3127 0.2962 0.1646 0.1964 0.1692 0.1707 0.1888 0.1772 0.1826 0.2713 0.2361 0.2361 0.2497 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.78114208 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399839.76812091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49961214 PAW double counting = 61956.14099918 -60335.82453292 entropy T*S EENTRO = 0.00267605 eigenvalues EBANDS = -2653.12335979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98467865 eV energy without entropy = -416.98735470 energy(sigma->0) = -416.98557067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11363 total energy-change (2. order) :-0.4994797E-01 (-0.2261801E-03) number of electron 674.0000015 magnetization 0.0378114 augmentation part 200.1595162 magnetization 0.0578261 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.337103 electrons x Angstroem Tr[quadrupol] -14397.691086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003325 eV added-field ion interaction 13.150753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13290E-01 rms(broyden)= 0.13289E-01 rms(prec ) = 0.15008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 22.0791 7.3134 3.0687 3.0687 2.6500 2.1329 2.1329 1.5571 1.5571 0.9651 0.9651 0.8311 0.8311 0.7519 0.6858 0.6858 0.5714 0.5714 0.5451 0.4911 0.4911 0.4785 0.3999 0.3797 0.1363 0.3318 0.3128 0.3066 0.3066 0.2941 0.1646 0.1961 0.1692 0.1710 0.1889 0.1821 0.1769 0.2683 0.2498 0.2364 0.2364 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.79961051 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399836.60979239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45892377 PAW double counting = 61958.28119030 -60337.93613233 entropy T*S EENTRO = 0.00248800 eigenvalues EBANDS = -2656.33782001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03462663 eV energy without entropy = -417.03711463 energy(sigma->0) = -417.03545596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10778 total energy-change (2. order) :-0.3110390E-01 (-0.7103840E-04) number of electron 674.0000015 magnetization -0.1312435 augmentation part 200.1571510 magnetization -0.1133535 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.331357 electrons x Angstroem Tr[quadrupol] -14397.637353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003212 eV added-field ion interaction 12.926592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11283E-01 rms(broyden)= 0.11282E-01 rms(prec ) = 0.13330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 22.3150 7.8785 3.0600 3.0600 2.7917 2.1958 2.1958 1.6100 1.6100 0.9705 0.9705 0.9361 0.8254 0.8254 0.7241 0.7241 0.7130 0.4968 0.4968 0.5415 0.5205 0.5205 0.3969 0.3969 0.1360 0.3477 0.3183 0.3111 0.3111 0.2976 0.1646 0.1693 0.1710 0.1961 0.1891 0.1771 0.1821 0.2760 0.2647 0.2362 0.2362 0.2494 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.57556198 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399836.15399996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43148838 PAW double counting = 61957.40938596 -60337.05686181 entropy T*S EENTRO = 0.00253083 eigenvalues EBANDS = -2656.58074144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06573053 eV energy without entropy = -417.06826136 energy(sigma->0) = -417.06657414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.4790462E-01 (-0.5812903E-04) number of electron 674.0000015 magnetization -0.0925939 augmentation part 200.1583189 magnetization -0.0482168 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.317120 electrons x Angstroem Tr[quadrupol] -14397.607506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002942 eV added-field ion interaction 11.425039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13117E-01 rms(broyden)= 0.13117E-01 rms(prec ) = 0.16058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 22.2233 8.8942 3.0590 3.0590 2.9325 2.2785 2.2785 1.6843 1.6843 0.9698 0.9698 0.9687 0.9687 0.8339 0.8339 0.7362 0.7362 0.5418 0.5418 0.5556 0.4966 0.4966 0.4323 0.4323 0.3854 0.1338 0.3480 0.3125 0.3125 0.3142 0.2972 0.1646 0.1692 0.1713 0.1957 0.1890 0.1770 0.1822 0.2740 0.2362 0.2362 0.2428 0.2499 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.07427918 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399837.16724740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38522690 PAW double counting = 61955.07629186 -60334.73167990 entropy T*S EENTRO = 0.00262353 eigenvalues EBANDS = -2654.06003486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11363515 eV energy without entropy = -417.11625868 energy(sigma->0) = -417.11450966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11021 total energy-change (2. order) :-0.3600509E-01 (-0.3669832E-04) number of electron 674.0000015 magnetization 0.0174355 augmentation part 200.1580120 magnetization 0.0478432 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.307628 electrons x Angstroem Tr[quadrupol] -14397.572261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002769 eV added-field ion interaction 10.165212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10459E-01 rms(broyden)= 0.10458E-01 rms(prec ) = 0.13489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 15.8716 8.0575 3.4429 3.4429 2.3277 2.0864 2.0864 1.7449 0.8888 0.8888 1.0220 1.0220 0.7795 0.7795 0.6449 0.6449 0.6035 0.5618 0.4659 0.4659 0.4078 0.3899 0.3541 0.3433 0.1477 0.1685 0.1685 0.1647 0.1721 0.1721 0.1974 0.1910 0.3071 0.3071 0.2894 0.2730 0.2338 0.2422 0.2488 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.81462594 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399838.19816032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35193519 PAW double counting = 61955.33883290 -60335.00400568 entropy T*S EENTRO = 0.00258165 eigenvalues EBANDS = -2651.76235544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14964023 eV energy without entropy = -417.15222188 energy(sigma->0) = -417.15050078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.2395392E-01 (-0.3823997E-04) number of electron 674.0000015 magnetization 0.0191841 augmentation part 200.1568261 magnetization 0.0224414 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.300274 electrons x Angstroem Tr[quadrupol] -14397.571879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002638 eV added-field ion interaction 9.026303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62268E-02 rms(broyden)= 0.62260E-02 rms(prec ) = 0.67126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 15.9011 8.6609 3.4574 3.4574 2.2840 2.1035 2.1035 1.8322 0.9089 0.9089 1.1046 0.9992 0.7946 0.7946 0.6687 0.6687 0.5769 0.5769 0.5548 0.4656 0.4656 0.1005 0.3857 0.3857 0.3512 0.2033 0.1688 0.1688 0.1646 0.1687 0.1907 0.1771 0.3136 0.3136 0.2957 0.2957 0.2719 0.2325 0.2493 0.2452 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.67584725 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399840.12387198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33266095 PAW double counting = 61956.92486186 -60336.59955851 entropy T*S EENTRO = 0.00260508 eigenvalues EBANDS = -2648.69304432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17359416 eV energy without entropy = -417.17619923 energy(sigma->0) = -417.17446252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9508 total energy-change (2. order) :-0.8999022E-02 (-0.9440143E-05) number of electron 674.0000015 magnetization 0.0399557 augmentation part 200.1574849 magnetization 0.0401365 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.293306 electrons x Angstroem Tr[quadrupol] -14397.589664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002517 eV added-field ion interaction 7.941728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54386E-02 rms(broyden)= 0.54383E-02 rms(prec ) = 0.63981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3223 15.9272 8.9233 3.4648 3.4648 2.2518 2.1865 2.1865 1.8546 1.3662 0.8724 0.8724 0.9227 0.8552 0.8552 0.7236 0.7236 0.6121 0.6121 0.5408 0.4847 0.4523 0.4523 0.1074 0.4153 0.3613 0.3613 0.1646 0.1679 0.1679 0.1691 0.1765 0.1953 0.1916 0.3192 0.3092 0.2984 0.2847 0.2711 0.2330 0.2494 0.2456 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.59139313 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399841.53313249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32378560 PAW double counting = 61956.78190860 -60336.46215885 entropy T*S EENTRO = 0.00256565 eigenvalues EBANDS = -2646.19386036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18259318 eV energy without entropy = -417.18515883 energy(sigma->0) = -417.18344840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9007 total energy-change (2. order) :-0.3560839E-02 (-0.7540625E-05) number of electron 674.0000015 magnetization 0.0400198 augmentation part 200.1575373 magnetization 0.0342389 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.285558 electrons x Angstroem Tr[quadrupol] -14398.166427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002386 eV added-field ion interaction 17.955960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34802E-02 rms(broyden)= 0.34798E-02 rms(prec ) = 0.37815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 15.9131 9.7599 3.4314 3.4314 2.4055 2.4055 2.1445 1.9355 1.5549 0.9119 0.9119 0.9809 0.9519 0.9519 0.7044 0.7044 0.6577 0.6291 0.6291 0.5570 0.4634 0.4634 0.3990 0.3990 0.1205 0.3509 0.3307 0.1926 0.1926 0.1663 0.1663 0.1648 0.1695 0.1746 0.3084 0.3055 0.2803 0.2803 0.2327 0.2423 0.2442 0.2494 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.60575679 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399842.87390074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32156410 PAW double counting = 61956.13013353 -60335.80815423 entropy T*S EENTRO = 0.00260348 eigenvalues EBANDS = -2654.87106248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18615402 eV energy without entropy = -417.18875750 energy(sigma->0) = -417.18702185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8603 total energy-change (2. order) :-0.2597281E-02 (-0.6236439E-05) number of electron 674.0000015 magnetization 0.0219816 augmentation part 200.1566754 magnetization 0.0135147 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.278267 electrons x Angstroem Tr[quadrupol] -14398.385222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002265 eV added-field ion interaction 20.818434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22810E-02 rms(broyden)= 0.22807E-02 rms(prec ) = 0.24116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 15.9201 10.1974 3.4831 3.4831 2.5606 2.5606 2.1415 1.9312 1.6565 0.9402 0.9402 1.1484 0.9122 0.8091 0.8091 0.6922 0.6922 0.6262 0.6262 0.5547 0.4571 0.4571 0.4849 0.3985 0.3985 0.1167 0.3506 0.3306 0.1915 0.1915 0.1663 0.1663 0.1648 0.1695 0.1747 0.3081 0.3065 0.2919 0.2741 0.2674 0.2328 0.2423 0.2442 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.46835079 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399844.27585274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32123083 PAW double counting = 61955.58877885 -60335.26015128 entropy T*S EENTRO = 0.00260562 eigenvalues EBANDS = -2656.34061890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18875130 eV energy without entropy = -417.19135692 energy(sigma->0) = -417.18961984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7092 total energy-change (2. order) :-0.7582408E-03 (-0.1825971E-05) number of electron 674.0000015 magnetization 0.0162462 augmentation part 200.1560509 magnetization 0.0106731 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.275440 electrons x Angstroem Tr[quadrupol] -14398.450741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002220 eV added-field ion interaction 21.428768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17020E-02 rms(broyden)= 0.17018E-02 rms(prec ) = 0.18222E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1645 10.5872 7.9843 2.5641 2.5641 2.5537 2.3134 1.8900 1.6833 1.3636 1.0214 1.0214 1.0948 0.7165 0.7165 0.7062 0.6090 0.6090 0.4875 0.4875 0.4615 0.4615 0.1034 0.4021 0.1884 0.1884 0.1645 0.1721 0.1684 0.1882 0.3516 0.3354 0.3226 0.3061 0.2228 0.2874 0.2732 0.2686 0.2411 0.2447 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.07873093 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399844.99914810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32185750 PAW double counting = 61955.56595126 -60335.23516692 entropy T*S EENTRO = 0.00259036 eigenvalues EBANDS = -2656.23123010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18950954 eV energy without entropy = -417.19209990 energy(sigma->0) = -417.19037299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6740 total energy-change (2. order) :-0.3530500E-03 (-0.1024054E-05) number of electron 674.0000015 magnetization 0.0097161 augmentation part 200.1556590 magnetization 0.0052472 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.275007 electrons x Angstroem Tr[quadrupol] -14398.447038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002213 eV added-field ion interaction 21.395090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11424E-02 rms(broyden)= 0.11421E-02 rms(prec ) = 0.12741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2062 11.7024 8.4531 3.1476 2.4934 2.4934 2.1656 2.1656 1.6769 1.0364 1.0364 1.3100 1.1907 0.7255 0.7255 0.7338 0.6742 0.5940 0.5496 0.5496 0.4461 0.4461 0.4657 0.4044 0.1272 0.3509 0.3297 0.1905 0.1905 0.1645 0.1720 0.1688 0.1883 0.3069 0.2262 0.2905 0.2797 0.2736 0.2700 0.2532 0.2405 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.04505941 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399845.18124009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32263146 PAW double counting = 61955.89891786 -60335.56803239 entropy T*S EENTRO = 0.00259169 eigenvalues EBANDS = -2656.01669605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18986259 eV energy without entropy = -417.19245428 energy(sigma->0) = -417.19072649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6767 total energy-change (2. order) :-0.5045152E-03 (-0.9794591E-06) number of electron 674.0000015 magnetization 0.0066932 augmentation part 200.1559163 magnetization 0.0032811 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.273463 electrons x Angstroem Tr[quadrupol] -14398.416683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002188 eV added-field ion interaction 20.459029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96308E-03 rms(broyden)= 0.96277E-03 rms(prec ) = 0.10787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2045 11.8543 8.4684 3.2796 2.4811 2.4811 2.1828 2.1828 1.6776 1.3338 1.3338 1.0301 1.0301 1.0154 0.7130 0.7130 0.7003 0.6183 0.5809 0.5288 0.4618 0.4618 0.4779 0.4048 0.1345 0.3529 0.1882 0.1882 0.1645 0.1721 0.1690 0.1881 0.3304 0.3194 0.3064 0.2248 0.2900 0.2816 0.2727 0.2553 0.2553 0.2399 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.10902364 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399845.55301037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32200605 PAW double counting = 61955.91680768 -60335.58688032 entropy T*S EENTRO = 0.00259290 eigenvalues EBANDS = -2654.70781221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19036711 eV energy without entropy = -417.19296001 energy(sigma->0) = -417.19123141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5116 total energy-change (2. order) :-0.1700534E-03 (-0.3011385E-06) number of electron 674.0000015 magnetization 0.0046740 augmentation part 200.1559423 magnetization 0.0021023 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.272971 electrons x Angstroem Tr[quadrupol] -14398.378636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002180 eV added-field ion interaction 19.607792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85866E-03 rms(broyden)= 0.85834E-03 rms(prec ) = 0.10482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2066 11.8746 8.5136 3.4762 2.5373 2.5373 2.1832 2.1832 1.6735 1.6735 1.4135 1.0019 1.0019 1.0551 0.7152 0.7152 0.6977 0.6546 0.5782 0.5782 0.5522 0.4758 0.4758 0.4050 0.3839 0.1367 0.3491 0.3302 0.1770 0.1770 0.1738 0.1689 0.1645 0.1879 0.3080 0.2955 0.2900 0.2806 0.2722 0.2334 0.2360 0.2510 0.2510 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.25779462 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399845.73930196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32199462 PAW double counting = 61956.06260970 -60335.73374507 entropy T*S EENTRO = 0.00259122 eigenvalues EBANDS = -2653.66938581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19053716 eV energy without entropy = -417.19312838 energy(sigma->0) = -417.19140090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4432 total energy-change (2. order) :-0.7925327E-04 (-0.1338460E-06) number of electron 674.0000015 magnetization 0.0046839 augmentation part 200.1558555 magnetization 0.0028269 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.272600 electrons x Angstroem Tr[quadrupol] -14398.343652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002174 eV added-field ion interaction 18.767813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69726E-03 rms(broyden)= 0.69689E-03 rms(prec ) = 0.88193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2083 11.8737 8.5050 3.7684 2.5568 2.5568 2.1863 2.1863 1.9244 1.7329 1.3584 1.0160 1.0160 1.0786 0.9099 0.7104 0.7104 0.6650 0.6650 0.5797 0.5487 0.4785 0.4785 0.4048 0.1372 0.3801 0.3648 0.1781 0.1781 0.1741 0.1689 0.1645 0.1879 0.3334 0.3334 0.3069 0.2283 0.2932 0.2828 0.2828 0.2720 0.2372 0.2525 0.2525 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.41782185 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399845.98719032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32252369 PAW double counting = 61956.16013422 -60335.83140413 entropy T*S EENTRO = 0.00259148 eigenvalues EBANDS = -2652.58199872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19061641 eV energy without entropy = -417.19320790 energy(sigma->0) = -417.19148024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4158 total energy-change (2. order) :-0.1318333E-03 (-0.1281035E-06) number of electron 674.0000015 magnetization 0.0025462 augmentation part 200.1558476 magnetization 0.0008599 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.271820 electrons x Angstroem Tr[quadrupol] -14398.353095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002162 eV added-field ion interaction 18.714121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63977E-03 rms(broyden)= 0.63937E-03 rms(prec ) = 0.84153E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9826 6.5421 3.9801 2.5615 2.5615 2.9814 1.8757 1.8757 1.7237 1.0647 1.0647 1.2793 1.1447 0.9013 0.7400 0.6301 0.6301 0.6430 0.5599 0.5599 0.4915 0.4915 0.4414 0.1426 0.3829 0.1643 0.1724 0.1704 0.1783 0.3377 0.3247 0.3163 0.2253 0.3006 0.2947 0.2793 0.2728 0.2653 0.2374 0.2436 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.36414177 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399846.29439252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32297725 PAW double counting = 61956.14164146 -60335.81262853 entropy T*S EENTRO = 0.00259101 eigenvalues EBANDS = -2652.22198421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19074825 eV energy without entropy = -417.19333926 energy(sigma->0) = -417.19161192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.6699434E-04 (-0.7887001E-07) number of electron 674.0000015 magnetization 0.0079956 augmentation part 200.1559550 magnetization 0.0068741 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.271292 electrons x Angstroem Tr[quadrupol] -14398.362097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002153 eV added-field ion interaction 18.677796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39294E-03 rms(broyden)= 0.39227E-03 rms(prec ) = 0.43783E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 6.1994 4.6894 3.0524 2.4479 2.4479 2.0020 2.0020 1.7281 1.1255 1.1255 1.3603 1.2569 0.8631 0.7449 0.7449 0.6584 0.5697 0.5697 0.5785 0.5067 0.5067 0.4458 0.1262 0.3990 0.3855 0.1643 0.1717 0.1693 0.1776 0.3380 0.2257 0.3201 0.3125 0.2984 0.2951 0.2762 0.2728 0.2644 0.2381 0.2442 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.32782489 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399846.52898800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32328104 PAW double counting = 61956.02773640 -60335.69865260 entropy T*S EENTRO = 0.00259290 eigenvalues EBANDS = -2651.95151540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19081524 eV energy without entropy = -417.19340814 energy(sigma->0) = -417.19167954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4035 total energy-change (2. order) :-0.1021550E-03 (-0.1218029E-06) number of electron 674.0000015 magnetization 0.0080057 augmentation part 200.1559413 magnetization 0.0057588 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.271261 electrons x Angstroem Tr[quadrupol] -14398.324789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002153 eV added-field ion interaction 17.866258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50232E-03 rms(broyden)= 0.50180E-03 rms(prec ) = 0.59956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 5.9487 5.3558 3.3113 2.3034 2.3034 2.4218 2.0572 1.7098 1.2496 1.2496 1.3337 1.3337 0.9576 0.7487 0.7487 0.6483 0.5999 0.5999 0.5621 0.5292 0.4721 0.4721 0.1137 0.4455 0.3824 0.1643 0.1686 0.1720 0.1776 0.3586 0.3342 0.2149 0.3199 0.3058 0.2947 0.2844 0.2700 0.2700 0.2373 0.2442 0.2534 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.51628726 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399846.69884223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32361477 PAW double counting = 61956.04524633 -60335.71563896 entropy T*S EENTRO = 0.00259892 eigenvalues EBANDS = -2650.97108901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19091740 eV energy without entropy = -417.19351632 energy(sigma->0) = -417.19178370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3699 total energy-change (2. order) :-0.3054267E-04 (-0.1223604E-06) number of electron 674.0000015 magnetization 0.0046408 augmentation part 200.1559518 magnetization 0.0024496 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.271253 electrons x Angstroem Tr[quadrupol] -14398.323117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002153 eV added-field ion interaction 17.865753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42923E-03 rms(broyden)= 0.42863E-03 rms(prec ) = 0.44526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0247 6.9353 4.7290 3.9591 2.3604 2.3604 2.6592 1.9961 1.7919 1.2370 1.2370 1.3046 1.3046 0.9612 0.7880 0.7880 0.7386 0.5906 0.5906 0.5686 0.5686 0.4780 0.4780 0.1112 0.4487 0.4487 0.3836 0.1642 0.1685 0.1717 0.1776 0.1953 0.3441 0.3190 0.3082 0.3082 0.2945 0.2834 0.2698 0.2698 0.2344 0.2401 0.2451 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.51578274 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399846.72068540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32353232 PAW double counting = 61956.03189369 -60335.70204472 entropy T*S EENTRO = 0.00259191 eigenvalues EBANDS = -2650.94892401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19094794 eV energy without entropy = -417.19353984 energy(sigma->0) = -417.19181191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3553 total energy-change (2. order) :-0.1067372E-04 (-0.7817258E-07) number of electron 674.0000015 magnetization 0.0015958 augmentation part 200.1559909 magnetization 0.0001760 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.271249 electrons x Angstroem Tr[quadrupol] -14398.322768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002153 eV added-field ion interaction 17.865497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28285E-03 rms(broyden)= 0.28196E-03 rms(prec ) = 0.31701E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0417 7.4506 4.7538 4.0763 2.4713 2.4713 2.7931 1.9750 1.8120 1.3184 1.3184 1.1498 1.1498 1.1820 0.9734 0.7489 0.7489 0.6494 0.5851 0.5851 0.5735 0.5735 0.4673 0.4673 0.1056 0.4545 0.3975 0.3748 0.1641 0.1684 0.1719 0.1776 0.1863 0.3426 0.3181 0.3085 0.3033 0.2937 0.2714 0.2714 0.2630 0.2332 0.2399 0.2449 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.51552697 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399846.74775086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32343066 PAW double counting = 61956.00047222 -60335.67063965 entropy T*S EENTRO = 0.00259501 eigenvalues EBANDS = -2650.92149849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19095861 eV energy without entropy = -417.19355363 energy(sigma->0) = -417.19182362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3504 total energy-change (2. order) :-0.5517543E-04 (-0.6434208E-07) number of electron 674.0000015 magnetization -0.0000645 augmentation part 200.1560060 magnetization -0.0007530 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.271123 electrons x Angstroem Tr[quadrupol] -14398.326421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002151 eV added-field ion interaction 17.857170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15558E-03 rms(broyden)= 0.15396E-03 rms(prec ) = 0.16740E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0806 8.5379 6.7430 2.9354 2.9354 2.1208 1.9531 1.5611 1.5611 1.3222 1.1317 1.1317 0.7344 0.7344 0.6766 0.6766 0.6059 0.6059 0.6251 0.6024 0.5238 0.5238 0.1046 0.4029 0.4029 0.1640 0.1689 0.1777 0.1859 0.3547 0.3224 0.3224 0.2228 0.2979 0.2979 0.2793 0.2749 0.2616 0.2433 0.2466 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.50720158 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399846.86464681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32345056 PAW double counting = 61955.95890006 -60335.62916521 entropy T*S EENTRO = 0.00259545 eigenvalues EBANDS = -2650.79625493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19101379 eV energy without entropy = -417.19360923 energy(sigma->0) = -417.19187894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3209 total energy-change (2. order) :-0.5625259E-04 (-0.4870606E-07) number of electron 674.0000015 magnetization 0.0006024 augmentation part 200.1560393 magnetization 0.0003891 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.271069 electrons x Angstroem Tr[quadrupol] -14398.328891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002150 eV added-field ion interaction 17.853621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97739E-04 rms(broyden)= 0.95133E-04 rms(prec ) = 0.11128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0902 8.5480 6.9585 3.1686 3.1686 2.1876 1.8895 1.6778 1.6778 1.3299 1.1260 1.1260 0.8030 0.8030 0.6007 0.6007 0.6557 0.6557 0.6438 0.6027 0.6027 0.5254 0.1054 0.4044 0.4044 0.3707 0.3707 0.1640 0.1689 0.1777 0.1856 0.2050 0.3238 0.3238 0.2980 0.2972 0.2812 0.2737 0.2432 0.2463 0.2515 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.50365393 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399846.94397984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32339528 PAW double counting = 61955.94357687 -60335.61416699 entropy T*S EENTRO = 0.00259570 eigenvalues EBANDS = -2650.71305051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19107004 eV energy without entropy = -417.19366574 energy(sigma->0) = -417.19193527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2513 total energy-change (2. order) :-0.2993920E-04 (-0.1594163E-07) number of electron 674.0000015 magnetization 0.0011881 augmentation part 200.1560321 magnetization 0.0008775 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.271037 electrons x Angstroem Tr[quadrupol] -14398.329618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002149 eV added-field ion interaction 17.851556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96835E-04 rms(broyden)= 0.94209E-04 rms(prec ) = 0.10771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0954 8.5809 6.9722 4.3358 2.5500 2.2390 1.8502 1.8502 1.7675 1.3301 1.1357 1.0913 0.8211 0.8211 0.6430 0.6430 0.6692 0.6692 0.6171 0.5990 0.5990 0.5226 0.1002 0.4872 0.3887 0.3887 0.3803 0.1641 0.1687 0.1777 0.1814 0.1921 0.3264 0.3264 0.2984 0.2936 0.2936 0.2735 0.2715 0.2405 0.2468 0.2476 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.50158914 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399846.98001577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32342258 PAW double counting = 61955.95112362 -60335.62177213 entropy T*S EENTRO = 0.00259420 eigenvalues EBANDS = -2650.67494714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19109998 eV energy without entropy = -417.19369418 energy(sigma->0) = -417.19196471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2367 total energy-change (2. order) :-0.1930485E-04 (-0.6393551E-08) number of electron 674.0000015 magnetization 0.0012240 augmentation part 200.1560222 magnetization 0.0008370 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.271016 electrons x Angstroem Tr[quadrupol] -14398.330320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002149 eV added-field ion interaction 17.850134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91323E-04 rms(broyden)= 0.88534E-04 rms(prec ) = 0.99731E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1120 8.4758 7.4614 4.6965 2.5160 2.5160 1.8917 1.8917 1.6975 1.3683 1.1185 1.1185 0.8884 0.8884 0.7187 0.7187 0.6622 0.6622 0.6406 0.6406 0.6003 0.6003 0.5331 0.1004 0.4026 0.4026 0.3662 0.3662 0.1640 0.1685 0.1750 0.1782 0.1901 0.2014 0.3237 0.3237 0.2978 0.2978 0.2791 0.2738 0.2544 0.2456 0.2490 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.50016785 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399847.00638283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32345661 PAW double counting = 61955.95446908 -60335.62518085 entropy T*S EENTRO = 0.00259576 eigenvalues EBANDS = -2650.64715043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19111928 eV energy without entropy = -417.19371504 energy(sigma->0) = -417.19198454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2477 total energy-change (2. order) :-0.8546514E-05 (-0.1332723E-07) number of electron 674.0000015 magnetization 0.0012240 augmentation part 200.1560222 magnetization 0.0008370 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.270984 electrons x Angstroem Tr[quadrupol] -14398.330764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002148 eV added-field ion interaction 17.848021 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.49805555 Ewald energy TEWEN = 350031.35627221 -Hartree energ DENC = -399847.03037213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32347633 PAW double counting = 61955.94488878 -60335.61568463 entropy T*S EENTRO = 0.00259514 eigenvalues EBANDS = -2650.62099241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19112783 eV energy without entropy = -417.19372297 energy(sigma->0) = -417.19199288 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0471 2 -74.0458 3 -74.0479 4 -74.0445 5 -74.0419 6 -74.0267 7 -74.0448 8 -74.0418 9 -74.0280 10 -74.0426 11 -74.0452 12 -74.0437 13 -74.0275 14 -74.0418 15 -74.0419 16 -74.0269 17 -74.5515 18 -74.5440 19 -74.5514 20 -74.5348 21 -74.5498 22 -74.5355 23 -74.5453 24 -74.5153 25 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N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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) -37.67826 E6 (eV) : -19.9073 E8 (eV) : -17.7710 % E8 : 47.17 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 385623.61938384848.10447************ -195.98808 348.38570 164.82740 Hartree395750.78121395153.98906************ -75.90294 230.86210 188.46792 E(xc) -2991.47950 -2992.22074 -3010.80387 -0.50829 0.46354 -0.17239 Local ************************799323.91308 244.81402 -571.89182 -363.53767 n-local 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0.319E+02 0.402E+02 -.260E+04 -.321E+02 -.406E+02 0.260E+04 0.208E+00 0.383E+00 0.120E+01 -.941E-04 0.103E-03 -.558E-03 0.353E+02 0.667E+01 -.260E+04 -.356E+02 -.665E+01 0.259E+04 0.395E+00 -.207E-01 0.105E+01 0.442E-03 -.435E-03 -.541E-03 -.615E+01 0.163E+02 -.263E+04 0.614E+01 -.163E+02 0.263E+04 0.208E-02 -.582E-02 0.973E+00 0.460E-03 -.156E-03 -.568E-03 -.519E+02 0.983E+01 -.258E+04 0.519E+02 -.982E+01 0.258E+04 -.591E-01 -.619E-02 0.826E+00 -.886E-04 -.147E-03 -.488E-03 -.545E+01 0.261E+01 -.263E+04 0.545E+01 -.268E+01 0.263E+04 -.325E-02 0.700E-01 0.982E+00 -.332E-03 0.384E-03 -.339E-03 -.432E+02 -.549E+02 -.257E+04 0.432E+02 0.549E+02 0.257E+04 -.515E-02 0.236E-01 0.574E+00 -.464E-03 0.479E-04 -.477E-03 -.812E+00 -.311E+02 -.262E+04 0.838E+00 0.310E+02 0.262E+04 -.242E-01 0.284E-01 0.952E+00 0.261E-04 0.217E-03 -.493E-03 -.106E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.378E-01 -.186E-02 0.976E+00 0.823E-04 0.144E-04 -.320E-03 -.438E+02 0.921E+02 -.269E+03 0.475E+02 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-.117E+01 -.550E-04 -.208E-04 0.194E-03 ----------------------------------------------------------------------------------------------- -.111E+02 -.220E+01 0.352E+02 0.568E-13 -.568E-13 0.682E-12 0.111E+02 0.220E+01 -.352E+02 -.290E-03 -.157E-03 -.568E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08752 6.40129 29.05067 -0.007936 0.007610 -0.210086 9.70163 8.80172 29.05070 -0.001640 -0.003994 -0.212183 8.31576 6.40127 29.05077 0.005130 0.007389 -0.207988 6.92994 8.80164 29.05073 -0.002494 0.004318 -0.242803 12.47318 4.00086 29.05027 -0.011629 -0.004138 -0.202289 11.08721 1.60033 29.05047 -0.023964 -0.007059 -0.244375 9.70160 4.00097 29.05065 -0.002688 -0.002090 -0.240664 2.77222 1.60039 29.05033 -0.011054 -0.000566 -0.205111 15.24512 8.80190 29.05062 -0.003146 0.024593 -0.236400 13.85924 6.40152 29.05041 -0.005387 0.017151 -0.203597 12.47336 8.80169 29.05058 0.000149 0.005184 -0.238421 5.54410 6.40144 29.05061 0.001023 0.014707 -0.202001 8.31597 1.60041 29.05056 0.018367 -0.007623 -0.242786 6.93009 4.00089 29.05057 0.011045 -0.001078 -0.202772 5.54424 1.60044 29.05039 0.009373 -0.006557 -0.203403 4.15826 4.00094 29.05023 -0.003179 0.002443 -0.225365 12.47315 7.20123 2.26524 -0.005717 -0.028026 0.174720 11.08746 4.80122 2.26522 0.016492 0.007537 0.167202 9.70155 7.20133 2.26551 0.002793 -0.009779 0.225220 2.77271 4.80060 2.26592 0.050008 -0.047383 0.301341 5.54383 0.00021 2.26518 -0.019392 -0.007210 0.169318 4.15793 2.40119 2.26574 -0.022735 0.048774 0.280225 2.77238 0.00019 2.26517 0.020773 0.000878 0.156515 1.38691 2.40091 2.26546 0.093670 0.044468 0.236277 8.31576 4.80128 2.26529 0.007544 0.014266 0.156654 6.93004 7.20132 2.26525 0.015309 -0.003446 0.162817 5.54338 4.80068 2.26593 -0.057127 -0.035760 0.255817 4.15810 7.20077 2.26555 -0.002130 -0.083450 0.198567 9.70163 2.40021 2.26517 0.023948 -0.030656 0.164084 8.31595 0.00040 2.26527 0.017218 0.011065 0.165650 6.92940 2.40081 2.26546 -0.068383 0.023909 0.191858 0.00027 0.00035 2.26529 -0.000326 0.015274 0.151567 5.53424 3.19830 4.53414 0.003945 0.004104 0.026469 4.16025 5.58838 4.54005 0.002257 -0.000891 0.034494 2.78535 3.20205 4.54783 0.000613 0.001188 0.030089 12.47397 5.59697 4.52179 0.003293 -0.004486 0.046918 6.93602 0.79644 4.51544 -0.001398 0.006569 0.047928 11.09177 7.99617 4.51975 0.006646 0.007242 0.038400 4.15952 0.79115 4.51925 0.001324 0.010306 0.049080 13.86440 7.99720 4.51467 0.001859 -0.000064 0.048025 9.70316 5.59350 4.52326 0.001406 -0.009864 0.036517 8.32240 3.18933 4.50945 -0.007063 0.000208 0.050716 6.93439 5.60026 4.51605 -0.005821 -0.010341 0.048982 11.09244 3.19325 4.51511 -0.001379 -0.001937 0.050471 8.31639 7.99596 4.52122 -0.008696 0.006854 0.038797 1.38629 0.79743 4.51466 -0.000939 0.004490 0.044895 5.54252 8.00005 4.51255 -0.003317 -0.001734 0.049695 9.70412 0.79462 4.52616 0.001710 0.005386 0.038484 6.95816 3.98622 6.78266 -0.010246 0.011647 0.017962 5.55728 1.56494 6.81280 -0.008459 0.019652 -0.002420 4.16037 3.98145 6.88419 0.012293 -0.006240 -0.148750 8.32359 1.58482 6.83337 0.000431 0.006252 -0.014336 5.55981 6.40891 6.81135 -0.005610 -0.027221 0.005497 15.24888 8.79106 6.82676 0.003807 0.007905 -0.025849 13.85169 6.40499 6.81965 0.008547 -0.015088 -0.013865 12.47936 8.78772 6.82388 -0.003866 -0.000327 -0.027142 2.76661 1.56613 6.81524 0.010647 0.018537 -0.005800 12.45503 3.99089 6.81952 0.019838 -0.002168 -0.014615 11.08987 1.58747 6.82613 -0.007787 -0.004451 -0.019616 9.70916 3.98800 6.82850 -0.010010 0.003401 -0.021492 9.70587 8.78241 6.82505 -0.004918 0.001249 -0.025718 8.32400 6.39112 6.83699 -0.007877 -0.009386 -0.002231 6.93338 8.78827 6.82331 0.002266 -0.002638 -0.028322 11.08754 6.39089 6.82762 -0.001459 -0.001386 -0.026042 7.21409 3.38289 9.61595 0.163465 -0.151964 -0.060342 7.21054 4.88834 9.25377 0.405699 0.545321 -0.692864 5.17968 4.13806 9.39308 -0.155887 0.034027 -0.089959 3.78356 4.90084 9.32126 0.006163 -0.036476 0.042580 6.77472 4.23334 9.82916 -0.775338 -0.324677 -1.684795 4.21969 4.04837 9.11679 -0.226177 0.007909 0.062060 8.47868 4.46740 11.72804 0.314510 0.494062 0.139346 6.43056 5.72784 12.52887 0.761265 -0.547433 -1.056467 7.03844 4.53839 11.89573 -0.529655 -0.008289 3.375631 ----------------------------------------------------------------------------------- total drift: 0.000035 0.000339 0.000040 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8693853139 eV energy without entropy= -454.8719804555 energy(sigma->0) = -454.87025036 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.217 7.204 7.798 2 0.377 0.217 7.204 7.798 3 0.377 0.217 7.204 7.798 4 0.376 0.217 7.204 7.798 5 0.376 0.217 7.204 7.797 6 0.376 0.217 7.206 7.799 7 0.376 0.217 7.204 7.798 8 0.376 0.217 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.217 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.798 15 0.376 0.217 7.204 7.798 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.198 7.842 20 0.366 0.275 7.199 7.840 21 0.367 0.277 7.199 7.843 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.841 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.203 7.845 32 0.367 0.278 7.197 7.842 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.833 35 0.365 0.273 7.193 7.831 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.836 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.379 0.223 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.791 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.793 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.148 0.615 0.352 2.115 66 1.158 0.646 0.358 2.162 67 1.140 0.713 0.336 2.189 68 1.165 0.620 0.348 2.134 69 0.148 0.645 0.000 0.793 70 0.147 0.640 0.000 0.787 71 0.154 0.625 0.000 0.780 72 0.155 0.619 0.000 0.775 73 0.527 0.687 0.110 1.324 -------------------------------------------------- tot 29.47 21.54 462.37 513.38 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): 6443.244 User time (sec): 5121.600 System time (sec): 1321.643 Elapsed time (sec): 6449.906 Maximum memory used (kb): 221456. Average memory used (kb): N/A Minor page faults: 168246 Major page faults: 0 Voluntary context switches: 3347