vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 22:15:32 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 6 2.77 3 2.77 32 2.78 26 2.78 23 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.78 3 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 34 2.78 16 2.78 5 2.78 10 2.78 35 2.78 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.78 3 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77 33 2.78 16 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 48 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 33 2.78 13 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 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 2.77 20 2.78 40 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 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.79 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 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 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 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 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 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 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- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.19 66 0.397 0.510 0.318- 69 0.98 65 1.55 67 2.18 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.441 0.338- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.466 0.404- 72 0.285 0.594 0.430- 73 0.399 0.473 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666629080 0.666679740 0.999831010 0.416658060 0.916650050 0.999828830 0.416657960 0.666680210 0.999831830 0.166644820 0.916672500 0.999801880 0.916637660 0.416651870 0.999840230 0.916614060 0.166646180 0.999803070 0.666654390 0.416654410 0.999804460 0.166634260 0.166661200 0.999837530 0.916618520 0.916721050 0.999808250 0.916623440 0.666700470 0.999837620 0.666649900 0.916673480 0.999807010 0.166640520 0.666696090 0.999837010 0.666704330 0.166642430 0.999803810 0.416679160 0.416658620 0.999836540 0.416681410 0.166644370 0.999838210 0.166645180 0.416666020 0.999822130 0.750008050 0.749922300 0.078040810 0.750012270 0.500009200 0.078034860 0.500005930 0.749965520 0.078080890 0.000150210 0.499876030 0.078146360 0.499955950 0.999971000 0.078036870 0.249880660 0.250109610 0.078130340 0.250031630 0.999991720 0.078025940 0.000130400 0.250098390 0.078092960 0.499986960 0.500025020 0.078023870 0.250024290 0.749983250 0.078029530 0.249911300 0.499904670 0.078105770 0.000080940 0.749793450 0.078057880 0.750074770 0.249917240 0.078031720 0.750008570 0.000019430 0.078031730 0.499816950 0.250046310 0.078053720 0.999967310 0.000031160 0.078019470 0.332568200 0.333072730 0.156139260 0.084159790 0.582044460 0.156343500 0.084427550 0.333468760 0.156641810 0.833586050 0.582891670 0.155727630 0.584064090 0.082939460 0.155496410 0.583990700 0.832790430 0.155639460 0.333914870 0.082375330 0.155642830 0.834006990 0.832897010 0.155463140 0.583870440 0.582507660 0.155756350 0.584508160 0.332138230 0.155278890 0.333773530 0.583246850 0.155507640 0.834156580 0.332546430 0.155491760 0.333638990 0.832770080 0.155686580 0.083457560 0.083035720 0.155470950 0.083246520 0.833195840 0.155383190 0.833842870 0.082747800 0.155852410 0.419921690 0.415144970 0.233408120 0.419636450 0.163024830 0.234529590 0.167810400 0.414672010 0.236936030 0.668145000 0.165059690 0.235223580 0.167658390 0.667445850 0.234458400 0.917528120 0.915599110 0.234983010 0.915781490 0.667057270 0.234747320 0.667891920 0.915237600 0.234888130 0.167910050 0.163141560 0.234625480 0.915530770 0.415630530 0.234759270 0.917519340 0.165315420 0.234974570 0.667966340 0.415345550 0.235051850 0.418008730 0.914679830 0.234929450 0.417906250 0.665602150 0.235353270 0.167659360 0.915281030 0.234862280 0.667178050 0.665593730 0.235016090 0.475425370 0.352661490 0.330581820 0.396523680 0.510039410 0.318167010 0.251650130 0.431393080 0.323154340 0.085985590 0.511469520 0.320833850 0.390364360 0.440515840 0.337596300 0.168988020 0.422271490 0.313859340 0.532392010 0.465658960 0.404001590 0.284587130 0.594107990 0.429988550 0.398563710 0.473339050 0.411218180 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 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) 0.66662908 0.66667974 0.99983101 0.41665806 0.91665005 0.99982883 0.41665796 0.66668021 0.99983183 0.16664482 0.91667250 0.99980188 0.91663766 0.41665187 0.99984023 0.91661406 0.16664618 0.99980307 0.66665439 0.41665441 0.99980446 0.16663426 0.16666120 0.99983753 0.91661852 0.91672105 0.99980825 0.91662344 0.66670047 0.99983762 0.66664990 0.91667348 0.99980701 0.16664052 0.66669609 0.99983701 0.66670433 0.16664243 0.99980381 0.41667916 0.41665862 0.99983654 0.41668141 0.16664437 0.99983821 0.16664518 0.41666602 0.99982213 0.75000805 0.74992230 0.07804081 0.75001227 0.50000920 0.07803486 0.50000593 0.74996552 0.07808089 0.00015021 0.49987603 0.07814636 0.49995595 0.99997100 0.07803687 0.24988066 0.25010961 0.07813034 0.25003163 0.99999172 0.07802594 0.00013040 0.25009839 0.07809296 0.49998696 0.50002502 0.07802387 0.25002429 0.74998325 0.07802953 0.24991130 0.49990467 0.07810577 0.00008094 0.74979345 0.07805788 0.75007477 0.24991724 0.07803172 0.75000857 0.00001943 0.07803173 0.49981695 0.25004631 0.07805372 0.99996731 0.00003116 0.07801947 0.33256820 0.33307273 0.15613926 0.08415979 0.58204446 0.15634350 0.08442755 0.33346876 0.15664181 0.83358605 0.58289167 0.15572763 0.58406409 0.08293946 0.15549641 0.58399070 0.83279043 0.15563946 0.33391487 0.08237533 0.15564283 0.83400699 0.83289701 0.15546314 0.58387044 0.58250766 0.15575635 0.58450816 0.33213823 0.15527889 0.33377353 0.58324685 0.15550764 0.83415658 0.33254643 0.15549176 0.33363899 0.83277008 0.15568658 0.08345756 0.08303572 0.15547095 0.08324652 0.83319584 0.15538319 0.83384287 0.08274780 0.15585241 0.41992169 0.41514497 0.23340812 0.41963645 0.16302483 0.23452959 0.16781040 0.41467201 0.23693603 0.66814500 0.16505969 0.23522358 0.16765839 0.66744585 0.23445840 0.91752812 0.91559911 0.23498301 0.91578149 0.66705727 0.23474732 0.66789192 0.91523760 0.23488813 0.16791005 0.16314156 0.23462548 0.91553077 0.41563053 0.23475927 0.91751934 0.16531542 0.23497457 0.66796634 0.41534555 0.23505185 0.41800873 0.91467983 0.23492945 0.41790625 0.66560215 0.23535327 0.16765936 0.91528103 0.23486228 0.66717805 0.66559373 0.23501609 0.47542537 0.35266149 0.33058182 0.39652368 0.51003941 0.31816701 0.25165013 0.43139308 0.32315434 0.08598559 0.51146952 0.32083385 0.39036436 0.44051584 0.33759630 0.16898802 0.42227149 0.31385934 0.53239201 0.46565896 0.40400159 0.28458713 0.59410799 0.42998855 0.39856371 0.47333905 0.41121818 position of ions in cartesian coordinates (Angst): 11.08655575 6.40115022 29.04750043 9.70084997 8.80124942 29.04743710 8.31515355 6.40115474 29.04752426 6.92910262 8.80146497 29.04665414 12.47235888 4.00049837 29.04776830 11.08620319 1.60005947 29.04668871 9.70083345 4.00052275 29.04672909 2.77133541 1.60020369 29.04768985 15.24425517 8.80193113 29.04683920 13.85833314 6.40134926 29.04769247 12.47261438 8.80147438 29.04680318 5.54332322 6.40130721 29.04767475 8.31545821 1.60002347 29.04671021 6.92940641 4.00056318 29.04766109 5.54348986 1.60004209 29.04770961 4.15734569 4.00063423 29.04724245 12.47242102 7.20040675 2.26727361 11.08708704 4.80085686 2.26710075 9.70091211 7.20082173 2.26843803 2.77270314 4.79957822 2.27034009 11.08625086 9.60125861 2.26715914 4.15687201 2.40143669 2.26987467 8.31547978 9.60145755 2.26684160 1.38785365 2.40132896 2.26878869 8.31516912 4.80100876 2.26678146 6.92948895 7.20099196 2.26694590 5.54193813 4.79985321 2.26916085 4.15733987 7.19916959 2.26776953 9.70140769 2.39958964 2.26700952 8.31537772 0.00018656 2.26700981 6.92753976 2.40082891 2.26764868 11.08671030 0.00029918 2.26665363 5.53352240 3.19801016 4.53622180 4.15960554 5.58852145 4.54215546 2.78460720 3.20181265 4.55082209 12.47311601 5.59665597 4.52426296 6.93523091 0.79634630 4.51754546 11.09117860 7.99606817 4.52170140 4.15872430 0.79092978 4.52179931 13.86367503 7.99709150 4.51657888 9.70241527 5.59296888 4.52509734 8.32157519 3.18903752 4.51122598 6.93371350 5.60006624 4.51787172 11.09166509 3.19295687 4.51741036 8.31544142 7.99587278 4.52307035 1.38558998 0.79727054 4.51680578 5.54172532 7.99996073 4.51425614 9.70344081 0.79450607 4.52788811 6.95696517 3.98602981 6.78106840 5.55618735 1.56528895 6.81364981 4.15921068 3.98148867 6.88356269 8.32265694 1.58482673 6.83381189 5.55876450 6.40850606 6.81158156 15.24812040 8.79115878 6.82682275 13.85097642 6.40477509 6.81997539 12.47842480 8.78768773 6.82406626 2.76596901 1.56640973 6.81643564 12.45442516 3.99069193 6.82032256 11.08886294 1.58728213 6.82657755 9.70812330 3.98795569 6.82882272 9.70490289 8.78233228 6.82526670 8.32301704 6.39080370 6.83757969 6.93263718 8.78810472 6.82331525 11.08662189 6.39072286 6.82778380 7.22595487 3.38609236 9.60419857 7.22359636 4.89716229 9.24351842 5.18142580 4.14203664 9.38841238 3.78861935 4.91089355 9.32099655 6.76990816 4.22962916 9.80798612 4.21439417 4.05445536 9.11837023 8.48393414 4.47104176 11.73721983 6.44859699 5.70434988 12.49220365 7.04276735 4.54478243 11.94687916 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4222824E+04 (-0.2538692E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14405.483581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211269 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -400374.52308891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38345904 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00075606 eigenvalues EBANDS = 2457.47859008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.82442665 eV energy without entropy = 4222.82367059 energy(sigma->0) = 4222.82417463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327300E+04 (-0.3930168E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14405.483581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211269 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -400374.52308891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38345904 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00208392 eigenvalues EBANDS = -1869.81843200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.47543541 eV energy without entropy = -104.47335149 energy(sigma->0) = -104.47474077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3218022E+03 (-0.3013377E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14405.483581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211269 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -400374.52308891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38345904 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01369713 eigenvalues EBANDS = -2191.63644392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.27766627 eV energy without entropy = -426.29136340 energy(sigma->0) = -426.28223198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.8478138E+01 (-0.8337016E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14405.483581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211269 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -400374.52308891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38345904 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01167275 eigenvalues EBANDS = -2200.11255731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.75580404 eV energy without entropy = -434.76747679 energy(sigma->0) = -434.75969496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.2867695E+00 (-0.2860548E+00) number of electron 674.0000014 magnetization 69.8713879 augmentation part 188.4556132 magnetization 53.7725786 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem Tr[quadrupol] -14405.483581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10161E+02 rms(broyden)= 0.10161E+02 rms(prec ) = 0.10232E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65211269 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -400374.52308891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38345904 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01176872 eigenvalues EBANDS = -2200.39942278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04257355 eV energy without entropy = -435.05434226 energy(sigma->0) = -435.04649645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9685 total energy-change (2. order) : 0.4853673E+02 (-0.1079401E+02) number of electron 674.0000015 magnetization 66.9398219 augmentation part 199.4161594 magnetization 50.9535771 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.761277 electrons x Angstroem Tr[quadrupol] -14391.940563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016955 eV added-field ion interaction 9.245778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72149E+01 rms(broyden)= 0.72143E+01 rms(prec ) = 0.77043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 0.9295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.88100372 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399549.76921740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.07302856 PAW double counting = 52236.50915112 -50528.57661950 entropy T*S EENTRO = 0.01809466 eigenvalues EBANDS = -2901.62195551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.50584036 eV energy without entropy = -386.52393502 energy(sigma->0) = -386.51187192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.4265450E+03 (-0.4648048E+02) number of electron 674.0000013 magnetization 65.3297443 augmentation part 181.5245507 magnetization 45.7834567 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.658769 electrons x Angstroem Tr[quadrupol] -14411.046044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.297153 eV added-field ion interaction -140.473152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14961E+02 rms(broyden)= 0.14961E+02 rms(prec ) = 0.20045E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6283 1.1000 0.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1211.88187576 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -400419.79975268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.45412224 PAW double counting = 56412.90544566 -54739.92685317 entropy T*S EENTRO = -0.00804552 eigenvalues EBANDS = -2264.53826775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -813.05080148 eV energy without entropy = -813.04275596 energy(sigma->0) = -813.04811964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10036 total energy-change (2. order) : 0.3133990E+03 (-0.1185328E+02) number of electron 674.0000015 magnetization 62.5936990 augmentation part 195.8647621 magnetization 50.3845136 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 2.239630 electrons x Angstroem Tr[quadrupol] -14408.560394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.146743 eV added-field ion interaction 60.611594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92040E+01 rms(broyden)= 0.92037E+01 rms(prec ) = 0.10406E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6433 1.4327 0.3356 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.11703222 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -400128.84587006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.46999994 PAW double counting = 58475.52707960 -56827.97789850 entropy T*S EENTRO = -0.01601991 eigenvalues EBANDS = -2418.90680643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.65180915 eV energy without entropy = -499.63578924 energy(sigma->0) = -499.64646918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.8913840E+02 (-0.6827280E+01) number of electron 674.0000015 magnetization 60.2905521 augmentation part 200.7966090 magnetization 48.0530751 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.218987 electrons x Angstroem Tr[quadrupol] -14387.633850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001403 eV added-field ion interaction -3.966359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55101E+01 rms(broyden)= 0.55099E+01 rms(prec ) = 0.71753E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7079 1.6952 0.6178 0.3943 0.1240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.68441796 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399499.77960043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05451251 PAW double counting = 61155.28669294 -59536.37091572 entropy T*S EENTRO = 0.00396175 eigenvalues EBANDS = -2870.37315260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51340959 eV energy without entropy = -410.51737135 energy(sigma->0) = -410.51473018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) : 0.1315684E+02 (-0.4368289E+01) number of electron 674.0000015 magnetization 58.6159086 augmentation part 199.8760506 magnetization 43.8004782 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.378377 electrons x Angstroem Tr[quadrupol] -14412.086118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.165487 eV added-field ion interaction -57.270353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45982E+01 rms(broyden)= 0.45977E+01 rms(prec ) = 0.65336E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6869 1.8570 0.6299 0.4468 0.3725 0.1285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.21634003 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -400098.96867322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79568325 PAW double counting = 61550.32904074 -59923.54890507 entropy T*S EENTRO = -0.01561560 eigenvalues EBANDS = -2212.14511156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.35656743 eV energy without entropy = -397.34095183 energy(sigma->0) = -397.35136223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) : 0.1116901E+02 (-0.2369545E+01) number of electron 674.0000016 magnetization 56.9122989 augmentation part 199.4556641 magnetization 41.2433337 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.803201 electrons x Angstroem Tr[quadrupol] -14423.320843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018873 eV added-field ion interaction -26.530100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44637E+01 rms(broyden)= 0.44635E+01 rms(prec ) = 0.56075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6698 2.1385 0.7177 0.4116 0.4116 0.1306 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.10320677 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -400338.75966706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.46565163 PAW double counting = 62073.47272843 -60448.15698969 entropy T*S EENTRO = -0.00938478 eigenvalues EBANDS = -1993.28377284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.18755355 eV energy without entropy = -386.17816877 energy(sigma->0) = -386.18442529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9952 total energy-change (2. order) : 0.1246620E+02 (-0.7154814E+00) number of electron 674.0000015 magnetization 55.9202405 augmentation part 200.4793156 magnetization 39.7738952 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.124604 electrons x Angstroem Tr[quadrupol] -14415.020532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000454 eV added-field ion interaction -4.859261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26863E+01 rms(broyden)= 0.26855E+01 rms(prec ) = 0.33436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.0820 0.6164 0.6164 0.3828 0.3828 0.1296 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.79246496 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -400149.01631735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87230245 PAW double counting = 62858.01734793 -61241.65213945 entropy T*S EENTRO = 0.00205528 eigenvalues EBANDS = -2181.71774050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.72135269 eV energy without entropy = -373.72340797 energy(sigma->0) = -373.72203778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) :-0.9180013E+00 (-0.3443311E+00) number of electron 674.0000015 magnetization 55.2512443 augmentation part 200.8204353 magnetization 39.3068943 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.169193 electrons x Angstroem Tr[quadrupol] -14409.861526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000837 eV added-field ion interaction 4.578912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22446E+01 rms(broyden)= 0.22446E+01 rms(prec ) = 0.28131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5970 2.0882 0.5301 0.5301 0.4411 0.4411 0.3934 0.1299 0.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.23025498 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -400025.88103080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.25146398 PAW double counting = 62693.94284574 -61076.69079554 entropy T*S EENTRO = -0.00391458 eigenvalues EBANDS = -2314.46885179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.63935402 eV energy without entropy = -374.63543944 energy(sigma->0) = -374.63804916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10131 total energy-change (2. order) : 0.5680370E+00 (-0.1326178E+00) number of electron 674.0000015 magnetization 53.8120373 augmentation part 200.8663879 magnetization 37.8008399 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.243078 electrons x Angstroem Tr[quadrupol] -14407.053006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001729 eV added-field ion interaction 10.204729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14287E+01 rms(broyden)= 0.14286E+01 rms(prec ) = 0.16413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6308 2.1377 0.7932 0.7932 0.5828 0.3987 0.3987 0.1298 0.2450 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.85518083 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399959.47062971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.49680130 PAW double counting = 62678.75610517 -61061.42713170 entropy T*S EENTRO = -0.01123934 eigenvalues EBANDS = -2384.25107755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.07131700 eV energy without entropy = -374.06007767 energy(sigma->0) = -374.06757056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10453 total energy-change (2. order) :-0.4169345E+01 (-0.1392063E+00) number of electron 674.0000015 magnetization 51.6937124 augmentation part 201.0407834 magnetization 35.7370920 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.359044 electrons x Angstroem Tr[quadrupol] -14401.391402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003771 eV added-field ion interaction 14.001880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13096E+01 rms(broyden)= 0.13095E+01 rms(prec ) = 0.14992E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6380 2.1041 0.9684 0.9684 0.5126 0.5126 0.3694 0.3694 0.1298 0.2327 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.65028878 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399848.57477310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.12881494 PAW double counting = 62765.18060506 -61148.82295520 entropy T*S EENTRO = -0.00641892 eigenvalues EBANDS = -2498.77689763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.24066208 eV energy without entropy = -378.23424316 energy(sigma->0) = -378.23852244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10621 total energy-change (2. order) :-0.5411576E+01 (-0.1396145E+00) number of electron 674.0000015 magnetization 49.1675503 augmentation part 200.9458245 magnetization 34.0197769 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.552261 electrons x Angstroem Tr[quadrupol] -14399.413646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008923 eV added-field ion interaction 34.718837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14696E+01 rms(broyden)= 0.14696E+01 rms(prec ) = 0.18099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6497 1.8116 1.1693 1.1693 0.6764 0.6764 0.3801 0.3801 0.1298 0.3073 0.2519 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.36209493 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399806.57069527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.27428837 PAW double counting = 62735.30913601 -61117.44846481 entropy T*S EENTRO = -0.02225435 eigenvalues EBANDS = -2565.53701647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65223761 eV energy without entropy = -383.62998326 energy(sigma->0) = -383.64481949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10996 total energy-change (2. order) :-0.3833209E+01 (-0.1725630E+00) number of electron 674.0000015 magnetization 47.2552285 augmentation part 200.5691421 magnetization 32.3221173 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.711504 electrons x Angstroem Tr[quadrupol] -14398.825200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014810 eV added-field ion interaction 27.747016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98464E+00 rms(broyden)= 0.98461E+00 rms(prec ) = 0.11100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6609 1.7978 1.7978 0.9186 0.6795 0.6795 0.5378 0.3610 0.3610 0.1298 0.2535 0.2242 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.38438647 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399824.85206944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.78919999 PAW double counting = 62614.89322550 -60993.92577374 entropy T*S EENTRO = 0.00033923 eigenvalues EBANDS = -2544.75542896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.48544696 eV energy without entropy = -387.48578619 energy(sigma->0) = -387.48556003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) :-0.2758624E+01 (-0.6245550E-01) number of electron 674.0000015 magnetization 44.9249170 augmentation part 200.4810463 magnetization 30.4596504 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.833520 electrons x Angstroem Tr[quadrupol] -14398.204069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020325 eV added-field ion interaction 22.557720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67535E+00 rms(broyden)= 0.67532E+00 rms(prec ) = 0.71241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6741 1.9442 1.9442 0.6599 0.6599 0.8605 0.7407 0.3812 0.3812 0.3940 0.1298 0.2390 0.2390 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.18957550 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399824.63154791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.67856740 PAW double counting = 62616.24832114 -60994.69737251 entropy T*S EENTRO = -0.00902151 eigenvalues EBANDS = -2541.00326754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.24407144 eV energy without entropy = -390.23504993 energy(sigma->0) = -390.24106427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10691 total energy-change (2. order) :-0.3130153E+01 (-0.5326859E-01) number of electron 674.0000015 magnetization 43.3308990 augmentation part 200.5789778 magnetization 29.5106313 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.924272 electrons x Angstroem Tr[quadrupol] -14397.006825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024992 eV added-field ion interaction 25.013779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71695E+00 rms(broyden)= 0.71685E+00 rms(prec ) = 0.77923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6761 2.0437 2.0437 0.6982 0.6982 0.7905 0.7905 0.5171 0.3846 0.3846 0.1298 0.3182 0.2447 0.2311 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.64096760 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399800.99890672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.37752782 PAW double counting = 62661.65779924 -61040.77839318 entropy T*S EENTRO = -0.01336251 eigenvalues EBANDS = -2567.24053060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.37422436 eV energy without entropy = -393.36086185 energy(sigma->0) = -393.36977019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10547 total energy-change (2. order) :-0.1344827E+01 (-0.3028792E-01) number of electron 674.0000015 magnetization 38.4443163 augmentation part 200.4613306 magnetization 25.1682049 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.891575 electrons x Angstroem Tr[quadrupol] -14397.947956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023255 eV added-field ion interaction 40.089648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63795E+00 rms(broyden)= 0.63785E+00 rms(prec ) = 0.71030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7285 2.2802 2.2802 1.0574 1.0574 0.6752 0.6752 0.6674 0.3729 0.3729 0.3863 0.1298 0.3121 0.2412 0.2296 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.71857276 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399806.35955688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.30917389 PAW double counting = 62644.29664129 -61023.60095185 entropy T*S EENTRO = -0.01379808 eigenvalues EBANDS = -2577.04980676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.71905165 eV energy without entropy = -394.70525357 energy(sigma->0) = -394.71445229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12808 total energy-change (2. order) :-0.5392583E+01 (-0.1951490E+00) number of electron 674.0000015 magnetization 35.3379759 augmentation part 200.3888358 magnetization 23.9766119 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.878575 electrons x Angstroem Tr[quadrupol] -14398.384512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022582 eV added-field ion interaction 44.747757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62701E+00 rms(broyden)= 0.62699E+00 rms(prec ) = 0.67867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7345 2.5900 2.3132 1.1362 1.1362 0.6631 0.6631 0.5804 0.4783 0.3720 0.3720 0.3690 0.1298 0.2842 0.2374 0.2374 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.37735546 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399810.08712236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.44992840 PAW double counting = 62567.59433135 -60946.58350657 entropy T*S EENTRO = -0.01379504 eigenvalues EBANDS = -2579.82950034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.11163509 eV energy without entropy = -400.09784005 energy(sigma->0) = -400.10703675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11943 total energy-change (2. order) :-0.2699050E+01 (-0.7722723E-01) number of electron 674.0000015 magnetization 30.1220410 augmentation part 200.3252030 magnetization 19.7966066 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.849804 electrons x Angstroem Tr[quadrupol] -14398.253774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021127 eV added-field ion interaction 40.746877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57780E+00 rms(broyden)= 0.57779E+00 rms(prec ) = 0.63825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8030 3.8053 2.2035 1.2350 1.2350 0.6530 0.6530 0.6937 0.6937 0.3756 0.3756 0.4098 0.1298 0.3136 0.2421 0.2352 0.1900 0.2069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.37793049 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399810.67329131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.57727457 PAW double counting = 62516.01820544 -60894.70081233 entropy T*S EENTRO = -0.01489868 eigenvalues EBANDS = -2576.37576733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.81068516 eV energy without entropy = -402.79578647 energy(sigma->0) = -402.80571893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12912 total energy-change (2. order) :-0.3988681E+01 (-0.1759327E+00) number of electron 674.0000015 magnetization 26.7280575 augmentation part 200.1529700 magnetization 18.3783955 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.737407 electrons x Angstroem Tr[quadrupol] -14398.404639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015908 eV added-field ion interaction 28.757198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67673E+00 rms(broyden)= 0.67672E+00 rms(prec ) = 0.80763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8303 4.4875 2.2645 1.2970 1.2970 0.6662 0.6662 0.6841 0.6841 0.5108 0.3754 0.3754 0.1298 0.3289 0.3289 0.2371 0.2335 0.1896 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.39346965 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399821.62731471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.88351894 PAW double counting = 62422.37310239 -60800.53630246 entropy T*S EENTRO = -0.02337326 eigenvalues EBANDS = -2555.24314115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.79936661 eV energy without entropy = -406.77599335 energy(sigma->0) = -406.79157552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11989 total energy-change (2. order) :-0.1922681E+01 (-0.7077850E-01) number of electron 674.0000015 magnetization 24.6158407 augmentation part 200.0361639 magnetization 17.8768811 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.610962 electrons x Angstroem Tr[quadrupol] -14399.491980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010920 eV added-field ion interaction 22.003239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70519E+00 rms(broyden)= 0.70518E+00 rms(prec ) = 0.85086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8068 4.5964 2.3095 1.3223 1.3223 0.6782 0.6782 0.6822 0.6822 0.5316 0.3758 0.3758 0.3356 0.3356 0.1298 0.2370 0.2329 0.1895 0.1895 0.1249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.64449855 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399842.36366812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.50611426 PAW double counting = 62348.93163309 -60726.78928600 entropy T*S EENTRO = -0.02365087 eigenvalues EBANDS = -2528.60836293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72204804 eV energy without entropy = -408.69839717 energy(sigma->0) = -408.71416442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11268 total energy-change (2. order) :-0.9798981E+00 (-0.2613438E-01) number of electron 674.0000015 magnetization 24.7501200 augmentation part 199.9759790 magnetization 19.0185215 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.501718 electrons x Angstroem Tr[quadrupol] -14400.616723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007364 eV added-field ion interaction 16.571984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66439E+00 rms(broyden)= 0.66439E+00 rms(prec ) = 0.79323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7939 4.5625 2.2838 1.3095 1.3095 0.6789 0.6789 0.7061 0.7061 0.4480 0.5616 0.3755 0.3755 0.3440 0.3440 0.1298 0.2373 0.2309 0.2205 0.1903 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.21680030 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399861.54607923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.72598428 PAW double counting = 62291.54564754 -60669.16598786 entropy T*S EENTRO = -0.02005156 eigenvalues EBANDS = -2504.43893363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.70194618 eV energy without entropy = -409.68189461 energy(sigma->0) = -409.69526232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10695 total energy-change (2. order) : 0.3638857E-02 (-0.1367496E-02) number of electron 674.0000015 magnetization 25.0628193 augmentation part 199.9786933 magnetization 19.2675932 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.508429 electrons x Angstroem Tr[quadrupol] -14400.535269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007562 eV added-field ion interaction 16.793636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66515E+00 rms(broyden)= 0.66515E+00 rms(prec ) = 0.79491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7859 4.5603 2.3012 1.3043 1.3043 0.7910 0.6866 0.6866 0.7140 0.7140 0.5921 0.3755 0.3755 0.3508 0.3508 0.1298 0.2377 0.2319 0.2093 0.2093 0.1890 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.43825335 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399860.45423206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.72090576 PAW double counting = 62294.38509867 -60672.01765326 entropy T*S EENTRO = -0.02035490 eigenvalues EBANDS = -2505.73099886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.69830732 eV energy without entropy = -409.67795241 energy(sigma->0) = -409.69152235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10213 total energy-change (2. order) : 0.1305406E+00 (-0.4854650E-03) number of electron 674.0000015 magnetization 24.9677924 augmentation part 199.9825021 magnetization 19.0342038 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.524625 electrons x Angstroem Tr[quadrupol] -14400.399942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008052 eV added-field ion interaction 17.328616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66322E+00 rms(broyden)= 0.66322E+00 rms(prec ) = 0.78963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7537 4.5767 2.2870 1.3024 1.3024 0.6823 0.6823 0.7159 0.7159 0.5948 0.4299 0.4299 0.3754 0.3754 0.3510 0.3510 0.1298 0.2379 0.2313 0.2160 0.2160 0.1897 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.97274463 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399858.50032866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.82742948 PAW double counting = 62293.50803854 -60671.12031149 entropy T*S EENTRO = -0.02130202 eigenvalues EBANDS = -2508.21471121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56776674 eV energy without entropy = -409.54646472 energy(sigma->0) = -409.56066606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10551 total energy-change (2. order) :-0.3767560E-01 (-0.1209986E-03) number of electron 674.0000015 magnetization 24.1861721 augmentation part 199.9810950 magnetization 18.2912767 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.521538 electrons x Angstroem Tr[quadrupol] -14400.427586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007957 eV added-field ion interaction 17.226642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66318E+00 rms(broyden)= 0.66318E+00 rms(prec ) = 0.79047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7541 4.5931 2.2797 1.3006 1.3006 0.7317 0.7317 0.6806 0.6806 0.7185 0.7185 0.5988 0.3754 0.3754 0.3527 0.3527 0.1298 0.2376 0.2319 0.2232 0.2232 0.1898 0.1872 0.1315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.87086433 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399858.97443580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.78823078 PAW double counting = 62298.15896437 -60675.79546434 entropy T*S EENTRO = -0.02117163 eigenvalues EBANDS = -2507.61310404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60544233 eV energy without entropy = -409.58427070 energy(sigma->0) = -409.59838512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12233 total energy-change (2. order) :-0.1616130E+00 (-0.1052920E-02) number of electron 674.0000015 magnetization 26.2366219 augmentation part 199.9735781 magnetization 20.7138997 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.518636 electrons x Angstroem Tr[quadrupol] -14401.964428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007869 eV added-field ion interaction 40.341996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64422E+00 rms(broyden)= 0.64422E+00 rms(prec ) = 0.76032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8525 4.6625 2.7381 2.2748 1.3194 1.3194 0.7891 0.7891 0.6690 0.6690 0.7140 0.7140 0.6196 0.3751 0.3751 0.3668 0.3668 0.1298 0.2796 0.2620 0.2355 0.2355 0.1901 0.1825 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.98630681 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399863.82843039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.62133553 PAW double counting = 62301.62480904 -60679.30080206 entropy T*S EENTRO = -0.02016859 eigenvalues EBANDS = -2525.83077964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76705531 eV energy without entropy = -409.74688672 energy(sigma->0) = -409.76033244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15183 total energy-change (2. order) : 0.3926221E+00 (-0.5926882E-02) number of electron 674.0000015 magnetization 31.7252366 augmentation part 199.9837236 magnetization 25.1206207 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.589514 electrons x Angstroem Tr[quadrupol] -14400.668391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010167 eV added-field ion interaction 31.784119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60089E+00 rms(broyden)= 0.60089E+00 rms(prec ) = 0.69577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0371 6.9748 4.9391 2.1415 1.3236 1.3236 1.0424 1.0424 0.7700 0.7700 0.6719 0.6719 0.6864 0.3750 0.3750 0.4487 0.3585 0.1298 0.3170 0.2887 0.2491 0.2353 0.2353 0.1901 0.1831 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.42613226 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399855.12665771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.98713737 PAW double counting = 62314.75295615 -60692.42341438 entropy T*S EENTRO = -0.02514851 eigenvalues EBANDS = -2525.94611234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.37443316 eV energy without entropy = -409.34928465 energy(sigma->0) = -409.36605033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17610 total energy-change (2. order) : 0.5800573E+00 (-0.2764718E-01) number of electron 674.0000015 magnetization 34.8921225 augmentation part 199.9886997 magnetization 25.6305292 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.755937 electrons x Angstroem Tr[quadrupol] -14398.658815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016718 eV added-field ion interaction 31.735253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55154E+00 rms(broyden)= 0.55153E+00 rms(prec ) = 0.60577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1006 9.3416 4.8935 2.1240 1.3121 1.3121 1.1035 1.1035 0.7983 0.7983 0.6728 0.6728 0.6734 0.4585 0.3750 0.3750 0.3573 0.1298 0.3113 0.3113 0.2511 0.2361 0.2361 0.2122 0.1901 0.1830 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.37071579 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399836.15900892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.87607114 PAW double counting = 62374.48067470 -60752.31929227 entropy T*S EENTRO = -0.01062467 eigenvalues EBANDS = -2545.01358568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.79437590 eV energy without entropy = -408.78375124 energy(sigma->0) = -408.79083435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15707 total energy-change (2. order) : 0.1533037E+00 (-0.6593979E-02) number of electron 674.0000015 magnetization 23.7328470 augmentation part 199.9880295 magnetization 13.5996081 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.815969 electrons x Angstroem Tr[quadrupol] -14397.403279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019478 eV added-field ion interaction 29.386368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63269E+00 rms(broyden)= 0.63269E+00 rms(prec ) = 0.68602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 6.5666 2.4154 2.4154 2.1360 1.4047 1.4047 0.9156 0.9156 0.8045 0.6697 0.6697 0.7366 0.7366 0.5279 0.3750 0.3750 0.3594 0.3594 0.1298 0.3170 0.2596 0.2497 0.2349 0.2349 0.1901 0.1831 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.01906973 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399823.19282185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.28630377 PAW double counting = 62401.92364199 -60779.78283318 entropy T*S EENTRO = -0.00755279 eigenvalues EBANDS = -2555.86755388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.64107224 eV energy without entropy = -408.63351944 energy(sigma->0) = -408.63855464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17898 total energy-change (2. order) :-0.2827198E+01 (-0.1002688E+00) number of electron 674.0000015 magnetization 16.6676854 augmentation part 199.8894260 magnetization 11.0984510 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.520512 electrons x Angstroem Tr[quadrupol] -14401.462362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007926 eV added-field ion interaction 17.192748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70752E+00 rms(broyden)= 0.70750E+00 rms(prec ) = 0.76276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0385 7.9870 3.1662 3.1662 2.1904 1.4392 1.4392 0.9228 0.9228 0.6703 0.6703 0.7916 0.7153 0.7153 0.5712 0.3750 0.3750 0.4022 0.1298 0.3402 0.3352 0.2720 0.2503 0.2352 0.2352 0.1901 0.1831 0.1831 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.83700197 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399881.32195385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40333180 PAW double counting = 62282.27984557 -60659.93460213 entropy T*S EENTRO = -0.02451790 eigenvalues EBANDS = -2485.68804946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46827001 eV energy without entropy = -411.44375210 energy(sigma->0) = -411.46009737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17660 total energy-change (2. order) :-0.1228899E+01 (-0.3875883E-01) number of electron 674.0000015 magnetization 5.0881492 augmentation part 199.8230666 magnetization 2.2870187 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.288775 electrons x Angstroem Tr[quadrupol] -14404.127608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002440 eV added-field ion interaction 6.091994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66327E+00 rms(broyden)= 0.66326E+00 rms(prec ) = 0.69750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1267 10.4161 3.5805 3.5805 2.2482 1.4392 1.4392 0.9579 0.9579 0.6715 0.6715 0.7373 0.7373 0.5734 0.5734 0.4908 0.3748 0.3748 0.3526 0.3526 0.1298 0.2856 0.2725 0.2451 0.2348 0.2348 0.1901 0.1830 0.1830 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.74173444 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399922.04206260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.30085797 PAW double counting = 62195.60230498 -60572.91223959 entropy T*S EENTRO = 0.00524019 eigenvalues EBANDS = -2434.37367874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69716934 eV energy without entropy = -412.70240953 energy(sigma->0) = -412.69891607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17876 total energy-change (2. order) :-0.1626478E+01 (-0.6265670E-01) number of electron 674.0000015 magnetization 2.6602467 augmentation part 199.7880216 magnetization 1.8751011 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.027981 electrons x Angstroem Tr[quadrupol] -14408.793308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.423310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41374E+00 rms(broyden)= 0.41372E+00 rms(prec ) = 0.42663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1452 12.0504 3.4194 3.4194 2.1849 1.4757 1.4757 0.9597 0.9597 0.6730 0.6730 0.7139 0.7139 0.6412 0.5047 0.4555 0.4555 0.3751 0.3751 0.3691 0.1298 0.3102 0.3102 0.2592 0.2514 0.2349 0.2349 0.1901 0.1832 0.1832 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22884703 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399983.48842434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84548810 PAW double counting = 62069.10688184 -60445.90554099 entropy T*S EENTRO = 0.00653962 eigenvalues EBANDS = -2367.09811291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32364765 eV energy without entropy = -414.33018727 energy(sigma->0) = -414.32582752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16009 total energy-change (2. order) :-0.5933816E+00 (-0.7409640E-02) number of electron 674.0000015 magnetization 4.9241542 augmentation part 199.8205862 magnetization 4.7103421 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.120078 electrons x Angstroem Tr[quadrupol] -14409.907140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction -1.458356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37760E+00 rms(broyden)= 0.37760E+00 rms(prec ) = 0.38857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 12.2268 3.4550 3.4550 2.1041 1.5700 1.5700 0.9720 0.9720 0.7101 0.7101 0.6626 0.6626 0.6901 0.6901 0.6208 0.6208 0.3749 0.3749 0.4141 0.1298 0.3462 0.3462 0.2989 0.2567 0.2489 0.2350 0.2350 0.1901 0.1831 0.1831 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.19340203 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399992.48329329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25345636 PAW double counting = 62081.28205008 -60458.38940863 entropy T*S EENTRO = 0.00548216 eigenvalues EBANDS = -2356.75939195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91702924 eV energy without entropy = -414.92251140 energy(sigma->0) = -414.91885663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15570 total energy-change (2. order) :-0.3228448E+00 (-0.5297206E-02) number of electron 674.0000015 magnetization 4.3856865 augmentation part 199.8546225 magnetization 3.7876168 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.108857 electrons x Angstroem Tr[quadrupol] -14409.410565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000347 eV added-field ion interaction -1.322083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30431E+00 rms(broyden)= 0.30431E+00 rms(prec ) = 0.32022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2226 14.3650 3.5583 3.5583 1.8915 1.7822 1.7822 1.1295 1.1295 0.9157 0.9157 0.6701 0.6701 0.6304 0.6304 0.5555 0.5555 0.4871 0.3748 0.3748 0.3641 0.3596 0.1298 0.3126 0.2813 0.2503 0.2503 0.2350 0.2350 0.1901 0.1831 0.1831 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32975034 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399979.25640948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85569584 PAW double counting = 62139.48879762 -60517.14672809 entropy T*S EENTRO = 0.00648062 eigenvalues EBANDS = -2369.49813485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23987401 eV energy without entropy = -415.24635463 energy(sigma->0) = -415.24203422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16753 total energy-change (2. order) :-0.5676021E+00 (-0.1028627E-01) number of electron 674.0000015 magnetization 2.3057180 augmentation part 199.9305593 magnetization 1.8530678 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.174548 electrons x Angstroem Tr[quadrupol] -14410.210595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000891 eV added-field ion interaction -9.410889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29835E+00 rms(broyden)= 0.29835E+00 rms(prec ) = 0.33228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 16.2273 3.4549 3.4549 1.9643 1.9643 1.6576 1.1294 1.1294 0.9811 0.9811 0.6714 0.6714 0.6361 0.6361 0.5562 0.5272 0.5272 0.3749 0.3749 0.4190 0.1298 0.3468 0.3208 0.2989 0.2652 0.2489 0.2352 0.2352 0.2235 0.1901 0.1831 0.1831 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.24040020 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399976.56122494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10918604 PAW double counting = 62179.76183212 -60558.23459567 entropy T*S EENTRO = 0.00359520 eigenvalues EBANDS = -2363.10734308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.80747614 eV energy without entropy = -415.81107134 energy(sigma->0) = -415.80867454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15639 total energy-change (2. order) :-0.1141836E+00 (-0.4317527E-02) number of electron 674.0000015 magnetization 0.1820753 augmentation part 199.9705478 magnetization 0.1863677 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.266885 electrons x Angstroem Tr[quadrupol] -14411.315610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002084 eV added-field ion interaction -8.815329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24599E+00 rms(broyden)= 0.24598E+00 rms(prec ) = 0.28240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 18.9179 3.2620 3.2620 2.1831 2.1831 1.4520 1.2033 1.2033 1.0216 1.0216 0.6736 0.6736 0.7126 0.7126 0.5762 0.5762 0.5858 0.4617 0.3749 0.3749 0.3521 0.3521 0.1298 0.3242 0.2896 0.2507 0.2507 0.2350 0.2350 0.1901 0.1831 0.1831 0.1716 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.83476706 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399979.95691987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.85544894 PAW double counting = 62179.05708922 -60557.85346886 entropy T*S EENTRO = 0.00507286 eigenvalues EBANDS = -2359.84432312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92165978 eV energy without entropy = -415.92673265 energy(sigma->0) = -415.92335074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14923 total energy-change (2. order) :-0.1134338E+00 (-0.2794897E-02) number of electron 674.0000015 magnetization -0.2098727 augmentation part 200.0207784 magnetization 0.2036419 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.290505 electrons x Angstroem Tr[quadrupol] -14411.406416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002469 eV added-field ion interaction -17.396313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23143E+00 rms(broyden)= 0.23143E+00 rms(prec ) = 0.26944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 20.3062 3.2156 3.2156 2.2977 2.2977 1.3914 1.3145 1.3145 1.0153 1.0153 0.7636 0.7636 0.6719 0.6719 0.5730 0.5730 0.5646 0.3749 0.3749 0.4529 0.4529 0.1298 0.3526 0.3526 0.3070 0.2755 0.2349 0.2349 0.2497 0.2497 0.1901 0.1831 0.1831 0.1727 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.25339817 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399974.42094877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56783030 PAW double counting = 62183.32308112 -60562.44956352 entropy T*S EENTRO = 0.00458084 eigenvalues EBANDS = -2356.29414577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03509362 eV energy without entropy = -416.03967447 energy(sigma->0) = -416.03662057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13531 total energy-change (2. order) :-0.1853168E+00 (-0.1406177E-02) number of electron 674.0000015 magnetization 0.5187276 augmentation part 200.0554864 magnetization 0.9706002 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.275155 electrons x Angstroem Tr[quadrupol] -14410.838113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002215 eV added-field ion interaction -19.760952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18778E+00 rms(broyden)= 0.18778E+00 rms(prec ) = 0.21571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 20.7073 3.2562 3.2562 2.3081 2.3081 1.4271 1.4271 1.4253 0.9935 0.9935 0.8427 0.8427 0.6705 0.6705 0.5913 0.5913 0.5551 0.5551 0.5370 0.3749 0.3749 0.3672 0.3672 0.1298 0.3217 0.2878 0.2679 0.2350 0.2350 0.2475 0.2445 0.1901 0.1831 0.1831 0.1726 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.88901363 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399958.68801438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.23955717 PAW double counting = 62199.03320274 -60578.39044907 entropy T*S EENTRO = 0.00496439 eigenvalues EBANDS = -2369.28935889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22041042 eV energy without entropy = -416.22537481 energy(sigma->0) = -416.22206522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13012 total energy-change (2. order) :-0.2145361E+00 (-0.1071002E-02) number of electron 674.0000015 magnetization 0.7008083 augmentation part 200.0724743 magnetization 0.9789348 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.225135 electrons x Angstroem Tr[quadrupol] -14409.994057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001483 eV added-field ion interaction -16.840338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14290E+00 rms(broyden)= 0.14290E+00 rms(prec ) = 0.16593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 20.9220 3.2399 3.2399 2.3368 2.3368 1.4890 1.4890 1.4448 1.0024 1.0024 0.9330 0.9330 0.6713 0.6713 0.6566 0.6566 0.5402 0.5402 0.5391 0.3749 0.3749 0.4268 0.1298 0.3463 0.3463 0.3177 0.2929 0.2633 0.2350 0.2350 0.2467 0.2444 0.1901 0.1831 0.1831 0.1725 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.81035911 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399935.84752824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92795431 PAW double counting = 62212.49934558 -60591.92955153 entropy T*S EENTRO = 0.00451113 eigenvalues EBANDS = -2394.88071092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43494657 eV energy without entropy = -416.43945770 energy(sigma->0) = -416.43645028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12106 total energy-change (2. order) :-0.1107276E+00 (-0.5811592E-03) number of electron 674.0000015 magnetization 0.8545088 augmentation part 200.0879742 magnetization 1.0642467 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.182161 electrons x Angstroem Tr[quadrupol] -14409.387700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000971 eV added-field ion interaction -13.625843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12496E+00 rms(broyden)= 0.12496E+00 rms(prec ) = 0.14624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 21.0489 3.2289 3.2289 2.3543 2.3543 1.5855 1.4605 1.4605 1.0100 1.0100 1.0122 1.0122 0.6720 0.6720 0.6808 0.6808 0.5421 0.5421 0.5177 0.4686 0.3749 0.3749 0.3609 0.3609 0.1298 0.3234 0.3036 0.2649 0.2494 0.2494 0.2350 0.2350 0.2254 0.1901 0.1831 0.1831 0.1725 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.02536610 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399917.34930254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74210867 PAW double counting = 62216.89434669 -60596.34553974 entropy T*S EENTRO = 0.00357048 eigenvalues EBANDS = -2416.49689787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54567422 eV energy without entropy = -416.54924470 energy(sigma->0) = -416.54686438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12005 total energy-change (2. order) :-0.7930006E-01 (-0.5475904E-03) number of electron 674.0000015 magnetization 1.0546202 augmentation part 200.1028085 magnetization 1.1908506 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.135248 electrons x Angstroem Tr[quadrupol] -14408.740183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000535 eV added-field ion interaction -10.116701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10289E+00 rms(broyden)= 0.10289E+00 rms(prec ) = 0.12151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 21.2238 3.2130 3.2130 2.4585 2.4585 2.0173 1.2966 1.2966 1.1504 1.1504 1.0120 1.0120 0.6723 0.6723 0.7143 0.7143 0.5540 0.5540 0.5413 0.5413 0.4573 0.3749 0.3749 0.3565 0.3565 0.1298 0.3189 0.2836 0.2654 0.2350 0.2350 0.2468 0.2449 0.1901 0.1831 0.1831 0.1668 0.1723 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.53494399 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399898.15297932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.58988239 PAW double counting = 62217.80378380 -60597.25961724 entropy T*S EENTRO = 0.00369165 eigenvalues EBANDS = -2439.12535354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62497428 eV energy without entropy = -416.62866593 energy(sigma->0) = -416.62620483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12612 total energy-change (2. order) :-0.1003632E+00 (-0.8225406E-03) number of electron 674.0000015 magnetization 1.3741542 augmentation part 200.1264209 magnetization 1.4144850 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.070103 electrons x Angstroem Tr[quadrupol] -14407.808017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction -5.034613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73820E-01 rms(broyden)= 0.73819E-01 rms(prec ) = 0.86390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 21.3234 3.1975 3.1975 2.6076 2.6076 2.5909 1.3168 1.3168 1.1883 1.1883 1.0086 1.0086 0.7593 0.7593 0.6718 0.6718 0.6284 0.6284 0.5603 0.5603 0.4779 0.3749 0.3749 0.3631 0.3631 0.1298 0.3245 0.2983 0.2882 0.2629 0.2350 0.2350 0.2475 0.2428 0.1901 0.1831 0.1831 0.1725 0.1664 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.61742312 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399870.75447971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38869655 PAW double counting = 62219.27790803 -60598.75712730 entropy T*S EENTRO = 0.00265865 eigenvalues EBANDS = -2471.48109082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72533749 eV energy without entropy = -416.72799614 energy(sigma->0) = -416.72622371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13422 total energy-change (2. order) :-0.1325809E+00 (-0.1351544E-02) number of electron 674.0000015 magnetization 1.6012696 augmentation part 200.1560077 magnetization 1.4974892 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.025563 electrons x Angstroem Tr[quadrupol] -14406.334980 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.607092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53795E-01 rms(broyden)= 0.53791E-01 rms(prec ) = 0.58225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 21.2307 3.1848 3.1848 2.8714 2.8105 2.8105 1.4142 1.4142 1.1355 1.1355 1.0113 1.0113 0.7667 0.7667 0.6718 0.6718 0.6924 0.6924 0.5594 0.5594 0.4626 0.4626 0.3749 0.3749 0.3550 0.3550 0.1298 0.3217 0.2924 0.2789 0.2622 0.2479 0.2350 0.2350 0.2424 0.1901 0.1831 0.1831 0.1725 0.1677 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.25925361 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399830.97380033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13632190 PAW double counting = 62218.70712656 -60598.18817313 entropy T*S EENTRO = 0.00245539 eigenvalues EBANDS = -2517.78177636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85791837 eV energy without entropy = -416.86037376 energy(sigma->0) = -416.85873683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12849 total energy-change (2. order) :-0.4455698E-01 (-0.9816088E-03) number of electron 674.0000015 magnetization 1.5587332 augmentation part 200.1723046 magnetization 1.3457624 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.115055 electrons x Angstroem Tr[quadrupol] -14404.903476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction 6.203270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58067E-01 rms(broyden)= 0.58064E-01 rms(prec ) = 0.59641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 21.1810 4.2507 3.1821 3.1821 2.6215 2.6215 1.5412 1.5412 1.1906 1.1906 1.0097 1.0097 0.6719 0.6719 0.7431 0.7431 0.7985 0.7985 0.5573 0.5573 0.5332 0.5332 0.3749 0.3749 0.3635 0.3635 0.1298 0.3402 0.3166 0.2887 0.2631 0.2631 0.2350 0.2350 0.2472 0.2425 0.1901 0.1831 0.1831 0.1725 0.1677 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.85506286 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399796.80972105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01274494 PAW double counting = 62221.74381357 -60601.22440649 entropy T*S EENTRO = 0.00260831 eigenvalues EBANDS = -2556.46325147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90247534 eV energy without entropy = -416.90508365 energy(sigma->0) = -416.90334478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13096 total energy-change (2. order) : 0.2202518E-01 (-0.1255905E-02) number of electron 674.0000015 magnetization 1.0033882 augmentation part 200.1932807 magnetization 0.7301720 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.222681 electrons x Angstroem Tr[quadrupol] -14402.985787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001451 eV added-field ion interaction 10.012848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69582E-01 rms(broyden)= 0.69579E-01 rms(prec ) = 0.74245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 21.5474 5.5978 3.1970 3.1970 2.3790 2.3790 2.0854 1.4395 1.2785 1.2785 1.0051 1.0051 0.8423 0.6718 0.6718 0.7613 0.7613 0.7640 0.6254 0.6254 0.5544 0.5544 0.3749 0.3749 0.4527 0.3598 0.3598 0.1298 0.3269 0.3069 0.2873 0.2637 0.2350 0.2350 0.2526 0.2474 0.2418 0.1901 0.1831 0.1831 0.1725 0.1677 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.66357760 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399753.26368228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94305509 PAW double counting = 62237.15755754 -60616.72111175 entropy T*S EENTRO = 0.00252146 eigenvalues EBANDS = -2603.64304182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88045017 eV energy without entropy = -416.88297163 energy(sigma->0) = -416.88129065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11513 total energy-change (2. order) :-0.7850132E-01 (-0.4022528E-03) number of electron 674.0000015 magnetization 0.5313212 augmentation part 200.2013641 magnetization 0.3507446 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.257099 electrons x Angstroem Tr[quadrupol] -14402.079130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001934 eV added-field ion interaction 8.492086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55723E-01 rms(broyden)= 0.55722E-01 rms(prec ) = 0.61494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 21.8229 6.1947 3.2035 3.2035 2.3934 2.3934 2.3213 1.3456 1.3456 1.3729 1.0042 1.0042 0.6718 0.6718 0.7737 0.7737 0.8121 0.8121 0.7854 0.6282 0.5523 0.5523 0.3749 0.3749 0.4611 0.1298 0.3702 0.3702 0.3536 0.3214 0.2934 0.2883 0.2637 0.2350 0.2350 0.2489 0.2467 0.2417 0.1901 0.1831 0.1831 0.1725 0.1677 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.14233207 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399735.26457707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82857236 PAW double counting = 62246.27426310 -60625.89035696 entropy T*S EENTRO = 0.00231040 eigenvalues EBANDS = -2620.03216936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95895149 eV energy without entropy = -416.96126189 energy(sigma->0) = -416.95972162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11042 total energy-change (2. order) :-0.1025277E+00 (-0.2582132E-03) number of electron 674.0000015 magnetization 0.0620052 augmentation part 200.2026589 magnetization -0.0198538 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.258237 electrons x Angstroem Tr[quadrupol] -14401.780081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001951 eV added-field ion interaction 6.988723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34628E-01 rms(broyden)= 0.34628E-01 rms(prec ) = 0.36946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 22.0867 4.2359 3.0835 3.0835 2.6064 2.6064 1.5964 1.5964 0.9741 0.9741 0.8788 0.8546 0.6787 0.6787 0.6425 0.6425 0.5757 0.5757 0.5332 0.5332 0.4890 0.4067 0.1295 0.3575 0.3361 0.3361 0.1665 0.1674 0.1730 0.1933 0.1830 0.1830 0.3104 0.2888 0.2774 0.2641 0.2332 0.2418 0.2418 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.63895260 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399729.89882322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71917690 PAW double counting = 62251.55852425 -60631.19825825 entropy T*S EENTRO = 0.00208003 eigenvalues EBANDS = -2623.86380552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06147922 eV energy without entropy = -417.06355925 energy(sigma->0) = -417.06217256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11943 total energy-change (2. order) :-0.6689711E-01 (-0.4942337E-03) number of electron 674.0000015 magnetization 0.1978262 augmentation part 200.1890561 magnetization 0.2430682 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.210399 electrons x Angstroem Tr[quadrupol] -14402.369347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001295 eV added-field ion interaction 6.321820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29942E-01 rms(broyden)= 0.29939E-01 rms(prec ) = 0.34462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 21.8643 4.7992 3.0885 3.0885 2.8034 2.4254 1.6318 1.6318 1.2607 0.9810 0.9810 0.8387 0.6417 0.6417 0.6792 0.6792 0.6282 0.6282 0.5260 0.5260 0.4963 0.4137 0.1302 0.3787 0.3607 0.3296 0.3296 0.1665 0.1674 0.1731 0.1933 0.1830 0.1830 0.3050 0.2820 0.2729 0.2654 0.2332 0.2414 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.97270492 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399743.89605219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69661856 PAW double counting = 62250.75190120 -60630.36763020 entropy T*S EENTRO = 0.00241925 eigenvalues EBANDS = -2609.26901184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12837633 eV energy without entropy = -417.13079558 energy(sigma->0) = -417.12918275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11178 total energy-change (2. order) :-0.5236337E-01 (-0.2576398E-03) number of electron 674.0000015 magnetization 0.2039453 augmentation part 200.1815513 magnetization 0.2108969 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.217839 electrons x Angstroem Tr[quadrupol] -14402.080550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001388 eV added-field ion interaction 7.195320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19990E-01 rms(broyden)= 0.19989E-01 rms(prec ) = 0.25274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 21.7403 6.6421 3.0841 3.0841 2.8272 1.7344 1.7344 1.8204 1.5766 0.9780 0.9780 1.0829 0.7017 0.7017 0.6391 0.6391 0.6868 0.6868 0.5368 0.5368 0.5292 0.5292 0.4014 0.1259 0.3695 0.3508 0.3345 0.1665 0.1675 0.1730 0.1831 0.1831 0.1929 0.3158 0.3005 0.2824 0.2658 0.2658 0.2329 0.2416 0.2427 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.84611167 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399738.94972683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65046125 PAW double counting = 62252.85254672 -60632.43593345 entropy T*S EENTRO = 0.00229480 eigenvalues EBANDS = -2615.12716785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18073970 eV energy without entropy = -417.18303451 energy(sigma->0) = -417.18150464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11154 total energy-change (2. order) :-0.3629300E-01 (-0.1630028E-03) number of electron 674.0000015 magnetization 0.1167261 augmentation part 200.1769917 magnetization 0.1073835 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.218543 electrons x Angstroem Tr[quadrupol] -14401.871855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001397 eV added-field ion interaction 7.870632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13293E-01 rms(broyden)= 0.13292E-01 rms(prec ) = 0.14399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4028 21.8198 7.6640 3.0866 3.0866 2.8495 1.9256 1.9256 1.4834 1.4834 1.3758 0.9812 0.9812 0.6959 0.6959 0.6343 0.6343 0.6831 0.6831 0.5328 0.5328 0.5425 0.5425 0.4730 0.1321 0.3765 0.3765 0.3544 0.1667 0.1674 0.1732 0.1936 0.1829 0.1829 0.3178 0.3146 0.2964 0.2785 0.2655 0.2655 0.2329 0.2439 0.2439 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.52141481 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399734.92252322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61402888 PAW double counting = 62252.38476073 -60631.94744261 entropy T*S EENTRO = 0.00226562 eigenvalues EBANDS = -2619.85021091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21703271 eV energy without entropy = -417.21929833 energy(sigma->0) = -417.21778791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.2665409E-01 (-0.6544304E-04) number of electron 674.0000015 magnetization 0.0142752 augmentation part 200.1766471 magnetization 0.0118597 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.217264 electrons x Angstroem Tr[quadrupol] -14401.730239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001381 eV added-field ion interaction 7.824576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99290E-02 rms(broyden)= 0.99284E-02 rms(prec ) = 0.10920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 21.9203 8.1645 3.0848 3.0848 2.8702 2.0769 2.0769 1.4845 1.4845 1.3256 0.9837 0.9837 0.6788 0.6788 0.7051 0.7051 0.6461 0.6461 0.6377 0.5586 0.5586 0.5382 0.5382 0.3823 0.3823 0.1348 0.3559 0.1668 0.1673 0.1732 0.1938 0.1829 0.1829 0.3186 0.3186 0.3094 0.2937 0.2818 0.2640 0.2640 0.2331 0.2413 0.2442 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.47537544 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399732.35805928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58454846 PAW double counting = 62250.74192555 -60630.29425304 entropy T*S EENTRO = 0.00224840 eigenvalues EBANDS = -2622.37614631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24368680 eV energy without entropy = -417.24593520 energy(sigma->0) = -417.24443626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) :-0.2758098E-01 (-0.3402507E-04) number of electron 674.0000015 magnetization -0.0050885 augmentation part 200.1775623 magnetization 0.0067802 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.213926 electrons x Angstroem Tr[quadrupol] -14401.654424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001339 eV added-field ion interaction 7.704345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10148E-01 rms(broyden)= 0.10147E-01 rms(prec ) = 0.11441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3042 17.5390 6.5703 3.0123 3.0123 2.6220 1.9135 1.9135 1.2292 1.2292 0.8122 0.8122 0.9034 0.9034 0.6735 0.6735 0.6285 0.6285 0.6455 0.6455 0.4988 0.4988 0.4114 0.1425 0.3610 0.3481 0.1672 0.1672 0.1726 0.1828 0.1828 0.2108 0.3069 0.3069 0.3055 0.2774 0.2411 0.2452 0.2452 0.2657 0.2631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.35518687 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399731.09296196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55561207 PAW double counting = 62249.14918665 -60628.69761859 entropy T*S EENTRO = 0.00227603 eigenvalues EBANDS = -2623.52362283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27126777 eV energy without entropy = -417.27354380 energy(sigma->0) = -417.27202645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11242 total energy-change (2. order) :-0.3734338E-01 (-0.3729790E-04) number of electron 674.0000015 magnetization -0.0493300 augmentation part 200.1765809 magnetization -0.0395825 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.206840 electrons x Angstroem Tr[quadrupol] -14401.605371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001252 eV added-field ion interaction 7.449170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11348E-01 rms(broyden)= 0.11348E-01 rms(prec ) = 0.14383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 18.5060 6.8837 2.9819 2.9819 2.6222 2.1042 2.1042 1.3601 1.1999 1.1999 0.8452 0.8452 0.8514 0.6629 0.6629 0.6764 0.6764 0.6442 0.6442 0.5753 0.4851 0.4239 0.3585 0.3585 0.1422 0.3396 0.1672 0.1672 0.1727 0.1829 0.1829 0.2107 0.3075 0.3054 0.2979 0.2707 0.2650 0.2410 0.2488 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.10009865 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399730.76896903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52090158 PAW double counting = 62248.08921665 -60627.63295829 entropy T*S EENTRO = 0.00230539 eigenvalues EBANDS = -2623.59988009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30861115 eV energy without entropy = -417.31091654 energy(sigma->0) = -417.30937961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.4271579E-01 (-0.2638675E-04) number of electron 674.0000015 magnetization -0.0210948 augmentation part 200.1760243 magnetization -0.0047135 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.197424 electrons x Angstroem Tr[quadrupol] -14401.615185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001140 eV added-field ion interaction 7.110043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88031E-02 rms(broyden)= 0.88029E-02 rms(prec ) = 0.11442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 18.9751 7.1213 2.9925 2.9925 2.5806 2.2984 2.2984 1.6296 1.2089 1.2089 0.8849 0.8849 0.7898 0.7898 0.6637 0.6637 0.6442 0.6442 0.6240 0.6240 0.5200 0.4875 0.4173 0.3634 0.3538 0.1432 0.3355 0.1672 0.1672 0.1727 0.1829 0.1829 0.2102 0.2979 0.3031 0.3059 0.2686 0.2657 0.2473 0.2448 0.2448 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.76108251 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399731.49191049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47988605 PAW double counting = 62249.05324087 -60628.61126155 entropy T*S EENTRO = 0.00227870 eigenvalues EBANDS = -2622.52531701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35132694 eV energy without entropy = -417.35360564 energy(sigma->0) = -417.35208651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10508 total energy-change (2. order) :-0.1971901E-01 (-0.1419782E-04) number of electron 674.0000015 magnetization -0.0019287 augmentation part 200.1756735 magnetization 0.0077920 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.190447 electrons x Angstroem Tr[quadrupol] -14401.640831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001061 eV added-field ion interaction 6.858779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50372E-02 rms(broyden)= 0.50369E-02 rms(prec ) = 0.62458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 19.1352 7.3678 3.0150 3.0150 2.5086 2.5086 2.4001 1.6661 1.1963 1.1963 0.8896 0.8896 0.8589 0.8589 0.6615 0.6615 0.6518 0.6518 0.6546 0.6546 0.5708 0.4874 0.4619 0.1348 0.3788 0.3635 0.3543 0.1670 0.1670 0.1726 0.1828 0.1828 0.2060 0.3219 0.3033 0.2983 0.2893 0.2689 0.2660 0.2413 0.2453 0.2453 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.50989782 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399732.47946560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46298813 PAW double counting = 62250.19854699 -60629.76834050 entropy T*S EENTRO = 0.00229964 eigenvalues EBANDS = -2621.27764643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37104595 eV energy without entropy = -417.37334559 energy(sigma->0) = -417.37181249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9034 total energy-change (2. order) :-0.6959900E-02 (-0.7481553E-05) number of electron 674.0000015 magnetization 0.0109380 augmentation part 200.1761409 magnetization 0.0149955 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.184827 electrons x Angstroem Tr[quadrupol] -14401.712054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000999 eV added-field ion interaction 7.207817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30881E-02 rms(broyden)= 0.30877E-02 rms(prec ) = 0.33770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 19.1401 8.4999 3.0139 3.0139 2.6569 2.6569 2.3192 1.6424 1.4200 1.0774 1.0774 0.8820 0.8820 1.0162 0.6589 0.6589 0.6795 0.6658 0.6658 0.6441 0.6441 0.5556 0.4863 0.4161 0.1233 0.3656 0.3656 0.3426 0.1669 0.1669 0.1726 0.1828 0.1828 0.2036 0.3172 0.3039 0.2936 0.2936 0.2672 0.2672 0.2413 0.2451 0.2451 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.85899747 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399733.68467492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45841876 PAW double counting = 62249.86731832 -60629.44041115 entropy T*S EENTRO = 0.00230215 eigenvalues EBANDS = -2620.42063046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37800585 eV energy without entropy = -417.38030800 energy(sigma->0) = -417.37877323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8526 total energy-change (2. order) :-0.2815102E-02 (-0.5968466E-05) number of electron 674.0000015 magnetization 0.0348170 augmentation part 200.1758426 magnetization 0.0337780 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.179177 electrons x Angstroem Tr[quadrupol] -14401.753225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000939 eV added-field ion interaction 6.987476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20256E-02 rms(broyden)= 0.20251E-02 rms(prec ) = 0.23328E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 15.6719 9.0054 2.4399 2.4399 2.6693 2.6693 1.7570 1.6239 1.1774 0.7953 0.7953 0.9592 0.7544 0.7544 0.7479 0.7479 0.6577 0.6577 0.6502 0.5590 0.5108 0.4231 0.1346 0.3706 0.3609 0.1670 0.1670 0.1806 0.1806 0.1725 0.3344 0.3106 0.2977 0.2940 0.2666 0.2666 0.2547 0.2442 0.2401 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.63871682 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399734.85033351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45748731 PAW double counting = 62249.12834672 -60628.70078103 entropy T*S EENTRO = 0.00229119 eigenvalues EBANDS = -2619.03722245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38082095 eV energy without entropy = -417.38311214 energy(sigma->0) = -417.38158468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7826 total energy-change (2. order) :-0.1215768E-02 (-0.3198061E-05) number of electron 674.0000015 magnetization 0.0207123 augmentation part 200.1753885 magnetization 0.0135964 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.177225 electrons x Angstroem Tr[quadrupol] -14401.763897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000919 eV added-field ion interaction 6.911376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22965E-02 rms(broyden)= 0.22964E-02 rms(prec ) = 0.24990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 15.6630 9.0734 3.1197 2.4449 2.4449 2.5759 1.7645 1.6605 1.2113 0.7996 0.7996 0.9484 0.7557 0.7557 0.7781 0.7781 0.7481 0.6472 0.6472 0.5492 0.5492 0.4797 0.1370 0.3728 0.3683 0.1670 0.1670 0.1806 0.1806 0.1725 0.3413 0.3190 0.3022 0.2944 0.2944 0.2668 0.2668 0.2545 0.2403 0.2442 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.56263762 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399735.34626755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45847715 PAW double counting = 62249.36259627 -60628.93474992 entropy T*S EENTRO = 0.00226347 eigenvalues EBANDS = -2618.46766775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38203672 eV energy without entropy = -417.38430019 energy(sigma->0) = -417.38279121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6722 total energy-change (2. order) :-0.5070881E-03 (-0.1185755E-05) number of electron 674.0000015 magnetization 0.0086930 augmentation part 200.1755003 magnetization 0.0039549 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.174857 electrons x Angstroem Tr[quadrupol] -14401.763399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000894 eV added-field ion interaction 6.297323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14244E-02 rms(broyden)= 0.14242E-02 rms(prec ) = 0.16293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 15.8336 9.0724 3.4276 2.4669 2.4669 2.5185 1.8846 1.5462 1.5462 0.7962 0.7962 0.9630 0.9630 0.7440 0.7440 0.7554 0.7554 0.6581 0.6581 0.6197 0.5642 0.4902 0.4042 0.1369 0.3727 0.3672 0.1670 0.1670 0.1806 0.1806 0.1726 0.3365 0.3160 0.2973 0.2947 0.2718 0.2666 0.2666 0.2538 0.2442 0.2402 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.94860827 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399735.95271169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45893075 PAW double counting = 62249.15366976 -60628.72579748 entropy T*S EENTRO = 0.00226861 eigenvalues EBANDS = -2617.24818601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38254380 eV energy without entropy = -417.38481241 energy(sigma->0) = -417.38330001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6520 total energy-change (2. order) :-0.2789387E-03 (-0.6819882E-06) number of electron 674.0000015 magnetization 0.0075159 augmentation part 200.1756003 magnetization 0.0052385 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.173238 electrons x Angstroem Tr[quadrupol] -14401.995766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000878 eV added-field ion interaction 10.374000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93880E-03 rms(broyden)= 0.93847E-03 rms(prec ) = 0.10493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 15.8972 9.4458 3.6301 2.4810 2.4810 2.4445 2.1872 1.6397 1.6397 0.7975 0.7975 0.9993 0.9993 0.7636 0.7636 0.7529 0.7529 0.7315 0.6413 0.6413 0.5471 0.5471 0.4462 0.1355 0.3738 0.3663 0.1670 0.1670 0.1806 0.1806 0.1725 0.3401 0.3219 0.3063 0.2958 0.2958 0.2671 0.2671 0.2541 0.2541 0.2442 0.2398 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.02530251 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399736.45124158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45963451 PAW double counting = 62248.88406912 -60628.45473846 entropy T*S EENTRO = 0.00227939 eigenvalues EBANDS = -2620.82880222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38282274 eV energy without entropy = -417.38510213 energy(sigma->0) = -417.38358254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5989 total energy-change (2. order) :-0.3292223E-03 (-0.7132481E-06) number of electron 674.0000015 magnetization 0.0063767 augmentation part 200.1754745 magnetization 0.0041187 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.171828 electrons x Angstroem Tr[quadrupol] -14402.059044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000864 eV added-field ion interaction 11.314947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86649E-03 rms(broyden)= 0.86616E-03 rms(prec ) = 0.10478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 15.9891 9.6131 3.7226 2.4758 2.4758 2.3424 2.3424 1.6580 1.6580 1.0971 1.0971 0.7937 0.7937 0.9409 0.7037 0.7037 0.7753 0.7223 0.6701 0.6701 0.5641 0.5641 0.4521 0.1308 0.3764 0.3764 0.1668 0.1668 0.1806 0.1806 0.1726 0.3595 0.3391 0.3283 0.3045 0.2949 0.2949 0.2665 0.2665 0.2565 0.2485 0.2441 0.2398 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.96626358 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399736.81939211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46052311 PAW double counting = 62248.92330092 -60628.49322322 entropy T*S EENTRO = 0.00227943 eigenvalues EBANDS = -2621.40357768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38315196 eV energy without entropy = -417.38543140 energy(sigma->0) = -417.38391178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4610 total energy-change (2. order) :-0.1479495E-03 (-0.2875992E-06) number of electron 674.0000015 magnetization -0.0050216 augmentation part 200.1754043 magnetization -0.0071263 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.171209 electrons x Angstroem Tr[quadrupol] -14402.064669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000858 eV added-field ion interaction 11.274138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64213E-03 rms(broyden)= 0.64171E-03 rms(prec ) = 0.84520E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 10.5057 6.8045 3.9547 2.2305 2.2305 1.6851 1.6851 1.6301 1.6301 1.3570 0.9805 0.7024 0.7024 0.7675 0.7675 0.7051 0.6437 0.5056 0.5056 0.5835 0.4881 0.1176 0.4056 0.3754 0.1840 0.1666 0.1666 0.1723 0.3519 0.3308 0.3090 0.3090 0.3051 0.2971 0.2693 0.2622 0.2493 0.2393 0.2450 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.92546050 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399737.02276877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46101306 PAW double counting = 62249.05516572 -60628.62556079 entropy T*S EENTRO = 0.00227414 eigenvalues EBANDS = -2621.15955777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38329991 eV energy without entropy = -417.38557405 energy(sigma->0) = -417.38405796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5501 total energy-change (2. order) :-0.1645172E-03 (-0.2626927E-06) number of electron 674.0000015 magnetization 0.0027227 augmentation part 200.1755717 magnetization 0.0032046 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.170555 electrons x Angstroem Tr[quadrupol] -14402.053631 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000851 eV added-field ion interaction 10.722237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46284E-03 rms(broyden)= 0.46221E-03 rms(prec ) = 0.55232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1603 10.4850 7.0183 4.2191 2.6626 2.1717 1.7242 1.7242 1.6454 1.6454 1.3615 1.0571 0.6978 0.6978 0.7668 0.7668 0.7490 0.7117 0.4747 0.4747 0.5491 0.5491 0.4874 0.0992 0.3928 0.1841 0.1661 0.1669 0.1723 0.3720 0.3518 0.3306 0.3079 0.3079 0.2962 0.2796 0.2677 0.2622 0.2487 0.2396 0.2448 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.37356614 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399737.36099112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46110557 PAW double counting = 62248.92665088 -60628.49724654 entropy T*S EENTRO = 0.00228228 eigenvalues EBANDS = -2620.26950563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38346443 eV energy without entropy = -417.38574671 energy(sigma->0) = -417.38422519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4012 total energy-change (2. order) :-0.1697561E-03 (-0.1730487E-06) number of electron 674.0000015 magnetization 0.0062794 augmentation part 200.1754868 magnetization 0.0052196 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.170270 electrons x Angstroem Tr[quadrupol] -14402.035263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000848 eV added-field ion interaction 10.196301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37211E-03 rms(broyden)= 0.37138E-03 rms(prec ) = 0.48562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 10.5118 7.3802 4.3916 2.9730 2.3052 1.6134 1.6134 1.8624 1.3737 1.3737 1.3700 0.6981 0.6981 0.8476 0.8476 0.7818 0.7079 0.5092 0.5092 0.5635 0.5635 0.4892 0.0999 0.4052 0.1839 0.1660 0.1669 0.1724 0.3843 0.3491 0.3491 0.3086 0.3060 0.3060 0.2964 0.2811 0.2679 0.2624 0.2382 0.2405 0.2446 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.84763260 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399737.60122940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46164718 PAW double counting = 62249.00793806 -60628.57874006 entropy T*S EENTRO = 0.00227963 eigenvalues EBANDS = -2619.50383619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38363419 eV energy without entropy = -417.38591382 energy(sigma->0) = -417.38439407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4058 total energy-change (2. order) :-0.1042201E-03 (-0.1431543E-06) number of electron 674.0000015 magnetization 0.0034113 augmentation part 200.1754245 magnetization 0.0017125 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.170118 electrons x Angstroem Tr[quadrupol] -14402.037673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000847 eV added-field ion interaction 10.187182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35999E-03 rms(broyden)= 0.35924E-03 rms(prec ) = 0.37269E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1764 10.5277 7.3162 4.8405 3.0628 2.3137 1.7082 1.7082 1.9147 1.4362 1.4362 1.3628 0.6865 0.6865 0.8965 0.8010 0.8010 0.7314 0.5556 0.5556 0.5483 0.4913 0.4913 0.0897 0.4664 0.4209 0.3840 0.1840 0.1656 0.1671 0.1724 0.3523 0.3420 0.3103 0.3088 0.2964 0.2869 0.2717 0.2659 0.2567 0.2484 0.2447 0.2401 0.2365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.83851545 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399737.72207457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46188935 PAW double counting = 62249.04566385 -60628.61673751 entropy T*S EENTRO = 0.00227731 eigenvalues EBANDS = -2619.37394628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38373841 eV energy without entropy = -417.38601572 energy(sigma->0) = -417.38449751 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3199 total energy-change (2. order) :-0.3568866E-04 (-0.6167870E-07) number of electron 674.0000015 magnetization 0.0006244 augmentation part 200.1754378 magnetization -0.0002889 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.169983 electrons x Angstroem Tr[quadrupol] -14402.041014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000845 eV added-field ion interaction 10.179125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21350E-03 rms(broyden)= 0.21225E-03 rms(prec ) = 0.22595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1705 10.6251 6.8918 4.9502 3.1208 1.8383 1.8383 2.2472 2.1114 1.4839 1.4839 1.3590 0.9982 0.6699 0.6699 0.7513 0.7513 0.7300 0.6617 0.6617 0.5389 0.5389 0.4629 0.4629 0.4505 0.1006 0.3949 0.3830 0.1839 0.1658 0.1670 0.1725 0.3539 0.3337 0.3106 0.3086 0.2963 0.2840 0.2321 0.2685 0.2623 0.2577 0.2403 0.2435 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.83045972 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399737.81777189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46196603 PAW double counting = 62248.99489424 -60628.56593361 entropy T*S EENTRO = 0.00227879 eigenvalues EBANDS = -2619.27034137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38377410 eV energy without entropy = -417.38605288 energy(sigma->0) = -417.38453369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3265 total energy-change (2. order) :-0.1135073E-04 (-0.5121857E-07) number of electron 674.0000015 magnetization 0.0004763 augmentation part 200.1754728 magnetization 0.0002627 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.169946 electrons x Angstroem Tr[quadrupol] -14402.042494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000845 eV added-field ion interaction 10.176865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11316E-03 rms(broyden)= 0.11079E-03 rms(prec ) = 0.12395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2231 10.0369 9.2079 4.3719 2.7578 2.5337 1.9542 1.6512 1.4798 1.4327 1.1447 0.7893 0.7893 0.8675 0.7499 0.7198 0.7198 0.6368 0.5702 0.5356 0.1010 0.5061 0.3847 0.3847 0.1728 0.1671 0.1657 0.3872 0.3715 0.3620 0.3257 0.2190 0.3069 0.3027 0.2953 0.2787 0.2644 0.2388 0.2471 0.2471 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.82820067 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399737.86312723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46192910 PAW double counting = 62248.95960226 -60628.53070610 entropy T*S EENTRO = 0.00228017 eigenvalues EBANDS = -2619.22263830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38378545 eV energy without entropy = -417.38606562 energy(sigma->0) = -417.38454550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3058 total energy-change (2. order) :-0.1309605E-04 (-0.3780704E-07) number of electron 674.0000015 magnetization 0.0012664 augmentation part 200.1754907 magnetization 0.0010546 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.170005 electrons x Angstroem Tr[quadrupol] -14402.042466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000846 eV added-field ion interaction 10.180422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11388E-03 rms(broyden)= 0.11152E-03 rms(prec ) = 0.12543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 9.8406 9.8406 4.7628 2.8197 2.4146 2.0688 1.8970 1.4683 1.4222 1.2770 0.7972 0.7972 0.8427 0.7757 0.7757 0.7453 0.6485 0.5789 0.5789 0.5612 0.0979 0.4434 0.4407 0.3725 0.3725 0.1729 0.1671 0.1657 0.3614 0.2026 0.3256 0.3103 0.3059 0.2974 0.2960 0.2644 0.2706 0.2375 0.2416 0.2451 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.83175685 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399737.88070366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46187828 PAW double counting = 62248.94905702 -60628.52019864 entropy T*S EENTRO = 0.00227979 eigenvalues EBANDS = -2619.20854217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38379854 eV energy without entropy = -417.38607833 energy(sigma->0) = -417.38455847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2960 total energy-change (2. order) :-0.1650588E-04 (-0.3452613E-07) number of electron 674.0000015 magnetization 0.0006165 augmentation part 200.1754862 magnetization 0.0002427 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.170020 electrons x Angstroem Tr[quadrupol] -14402.018373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000846 eV added-field ion interaction 9.674045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12229E-03 rms(broyden)= 0.12010E-03 rms(prec ) = 0.14650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 9.9410 9.9410 4.9553 3.1338 2.2880 2.2880 1.9364 1.4765 1.4179 1.3523 0.7651 0.7651 0.8725 0.8725 0.7338 0.7338 0.7030 0.6143 0.5781 0.5781 0.0969 0.4847 0.3947 0.3947 0.3923 0.1732 0.1655 0.1671 0.1957 0.3567 0.3567 0.3176 0.2383 0.2406 0.2451 0.2479 0.2650 0.2691 0.3059 0.3062 0.2870 0.2954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.32537993 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399737.94334638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46196700 PAW double counting = 62248.94035404 -60628.51149402 entropy T*S EENTRO = 0.00228053 eigenvalues EBANDS = -2618.63963014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38381505 eV energy without entropy = -417.38609558 energy(sigma->0) = -417.38457523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2746 total energy-change (2. order) :-0.1074745E-04 (-0.2248828E-07) number of electron 674.0000015 magnetization 0.0001395 augmentation part 200.1754922 magnetization -0.0000812 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.170032 electrons x Angstroem Tr[quadrupol] -14402.019053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000846 eV added-field ion interaction 9.674707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74507E-04 rms(broyden)= 0.70863E-04 rms(prec ) = 0.86623E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 10.0640 10.0640 5.2821 3.2665 2.4224 2.4224 1.9275 1.4691 1.4211 1.4211 1.1150 0.7497 0.7497 0.8795 0.7757 0.7494 0.7494 0.6463 0.0970 0.5686 0.5686 0.4956 0.4956 0.4016 0.3827 0.3827 0.1852 0.1737 0.1671 0.1656 0.3619 0.3329 0.3329 0.2301 0.2393 0.2652 0.2598 0.2455 0.2477 0.3056 0.3056 0.2911 0.2947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.32604150 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399737.97139382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46196842 PAW double counting = 62248.92212452 -60628.49319963 entropy T*S EENTRO = 0.00228035 eigenvalues EBANDS = -2618.61232112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38382580 eV energy without entropy = -417.38610615 energy(sigma->0) = -417.38458591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2522 total energy-change (2. order) :-0.1320890E-04 (-0.1656069E-07) number of electron 674.0000015 magnetization -0.0002285 augmentation part 200.1754923 magnetization -0.0003390 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.170040 electrons x Angstroem Tr[quadrupol] -14402.019707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000846 eV added-field ion interaction 9.675183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51242E-04 rms(broyden)= 0.45782E-04 rms(prec ) = 0.51542E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 10.2352 10.2352 5.9661 3.5763 2.6389 2.3828 1.9461 1.5137 1.5137 1.4871 1.2235 0.7562 0.7562 0.9051 0.8385 0.7373 0.7373 0.7187 0.6286 0.5845 0.5707 0.1047 0.4882 0.1831 0.1742 0.1671 0.1658 0.3964 0.3964 0.3734 0.3734 0.3760 0.2246 0.2380 0.2456 0.2478 0.2543 0.2648 0.3244 0.3068 0.3068 0.3055 0.2892 0.2927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.32651703 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399737.99650468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46196079 PAW double counting = 62248.91362981 -60628.48471239 entropy T*S EENTRO = 0.00228052 eigenvalues EBANDS = -2618.58768407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38383901 eV energy without entropy = -417.38611953 energy(sigma->0) = -417.38459918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2546 total energy-change (2. order) :-0.7041708E-05 (-0.1483162E-07) number of electron 674.0000015 magnetization -0.0002285 augmentation part 200.1754923 magnetization -0.0003390 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.170074 electrons x Angstroem Tr[quadrupol] -14401.994315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000846 eV added-field ion interaction 9.169692 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.82102564 Ewald energy TEWEN = 349898.03004068 -Hartree energ DENC = -399738.01187862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46195621 PAW double counting = 62248.90974650 -60628.48082051 entropy T*S EENTRO = 0.00228049 eigenvalues EBANDS = -2618.06682974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38384605 eV energy without entropy = -417.38612653 energy(sigma->0) = -417.38460621 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9896 2 -73.9884 3 -73.9906 4 -73.9858 5 -73.9844 6 -73.9684 7 -73.9862 8 -73.9841 9 -73.9696 10 -73.9845 11 -73.9864 12 -73.9857 13 -73.9691 14 -73.9837 15 -73.9840 16 -73.9678 17 -74.4962 18 -74.4889 19 -74.4974 20 -74.4818 21 -74.4945 22 -74.4827 23 -74.4903 24 -74.4608 25 -74.4952 26 -74.4982 27 -74.4832 28 -74.4673 29 -74.5100 30 -74.5043 31 -74.4630 32 -74.5053 33 -74.4674 34 -74.4587 35 -74.4802 36 -74.4699 37 -74.4669 38 -74.4727 39 -74.4732 40 -74.4668 41 -74.4674 42 -74.4769 43 -74.4738 44 -74.4726 45 -74.4707 46 -74.4765 47 -74.4727 48 -74.4644 49 -74.0119 50 -73.9422 51 -74.2801 52 -73.9500 53 -73.9448 54 -73.9651 55 -73.9394 56 -73.9802 57 -73.9437 58 -73.9450 59 -73.9607 60 -73.9744 61 -73.9743 62 -73.9580 63 -73.9814 64 -73.9736 65 -41.4062 66 -41.1608 67 -40.0083 68 -40.7859 69 -78.0408 70 -77.3002 71 -75.7248 72 -76.2112 73 -94.2355 E-fermi : -0.3034 XC(G=0): -5.1611 alpha+bet : -5.3702 Fermi energy: -0.3033782507 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2160 1.00000 2 -22.5486 1.00000 3 -21.6390 1.00000 4 -20.4884 1.00000 5 -10.2987 1.00000 6 -10.0592 1.00000 7 -9.9270 1.00000 8 -9.6585 1.00000 9 -8.5730 1.00000 10 -8.0973 1.00000 11 -8.0917 1.00000 12 -8.0909 1.00000 13 -8.0879 1.00000 14 -8.0811 1.00000 15 -8.0805 1.00000 16 -7.7240 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1.00000 171 -3.4076 1.00000 172 -3.4031 1.00000 173 -3.4011 1.00000 174 -3.3578 1.00000 175 -3.3541 1.00000 176 -3.3427 1.00000 177 -3.3340 1.00000 178 -3.3293 1.00000 179 -3.3271 1.00000 180 -3.3258 1.00000 181 -3.3237 1.00000 182 -3.3217 1.00000 183 -3.3204 1.00000 184 -3.3179 1.00000 185 -3.3168 1.00000 186 -3.3141 1.00000 187 -3.3104 1.00000 188 -3.3097 1.00000 189 -3.3038 1.00000 190 -3.3024 1.00000 191 -3.2999 1.00000 192 -3.2982 1.00000 193 -3.2858 1.00000 194 -3.2189 1.00000 195 -3.1862 1.00000 196 -3.1855 1.00000 197 -3.1776 1.00000 198 -3.1736 1.00000 199 -3.1720 1.00000 200 -3.1654 1.00000 201 -3.1258 1.00000 202 -3.1246 1.00000 203 -3.1150 1.00000 204 -3.1074 1.00000 205 -3.1027 1.00000 206 -3.0779 1.00000 207 -3.0683 1.00000 208 -3.0283 1.00000 209 -3.0253 1.00000 210 -3.0216 1.00000 211 -3.0017 1.00000 212 -2.9995 1.00000 213 -2.9958 1.00000 214 -2.9799 1.00000 215 -2.9582 1.00000 216 -2.9072 1.00000 217 -2.7248 1.00000 218 -2.6231 1.00000 219 -2.6182 1.00000 220 -2.6163 1.00000 221 -2.6155 1.00000 222 -2.6125 1.00000 223 -2.6067 1.00000 224 -2.5431 1.00000 225 -2.5414 1.00000 226 -2.5385 1.00000 227 -2.5361 1.00000 228 -2.5356 1.00000 229 -2.5320 1.00000 230 -2.5101 1.00000 231 -2.5064 1.00000 232 -2.5015 1.00000 233 -2.4340 1.00000 234 -2.4246 1.00000 235 -2.3996 1.00000 236 -2.3558 1.00000 237 -2.3513 1.00000 238 -2.3450 1.00000 239 -2.3436 1.00000 240 -2.3414 1.00000 241 -2.3310 1.00000 242 -2.2634 1.00000 243 -2.2474 1.00000 244 -2.2432 1.00000 245 -2.2391 1.00000 246 -2.2365 1.00000 247 -2.1434 1.00000 248 -1.9790 1.00000 249 -1.9715 1.00000 250 -1.9682 1.00000 251 -1.9494 1.00000 252 -1.9486 1.00000 253 -1.9469 1.00000 254 -1.9026 1.00000 255 -1.8886 1.00000 256 -1.8829 1.00000 257 -1.8722 1.00000 258 -1.8596 1.00000 259 -1.8558 1.00000 260 -1.8541 1.00000 261 -1.8528 1.00000 262 -1.8249 1.00000 263 -1.8226 1.00000 264 -1.8212 1.00000 265 -1.8187 1.00000 266 -1.8171 1.00000 267 -1.8124 1.00000 268 -1.7517 1.00000 269 -1.6742 1.00000 270 -1.6663 1.00000 271 -1.6650 1.00000 272 -1.6509 1.00000 273 -1.6349 1.00000 274 -1.6328 1.00000 275 -1.5925 1.00000 276 -1.5822 1.00000 277 -1.5767 1.00000 278 -1.5731 1.00000 279 -1.5562 1.00000 280 -1.5381 1.00000 281 -1.5296 1.00000 282 -1.5230 1.00000 283 -1.5190 1.00000 284 -1.5158 1.00000 285 -1.5140 1.00000 286 -1.5078 1.00000 287 -1.4871 1.00000 288 -1.3839 1.00000 289 -1.3834 1.00000 290 -1.3701 1.00000 291 -1.3676 1.00000 292 -1.3636 1.00000 293 -1.3618 1.00000 294 -1.3378 1.00000 295 -1.2679 1.00000 296 -1.2638 1.00000 297 -1.2516 1.00000 298 -1.0756 1.00000 299 -1.0703 1.00000 300 -1.0453 1.00000 301 -0.8748 1.00000 302 -0.8660 1.00000 303 -0.8448 1.00000 304 -0.8392 1.00000 305 -0.8365 1.00000 306 -0.8331 1.00000 307 -0.7897 1.00000 308 -0.7873 1.00000 309 -0.7577 1.00000 310 -0.6503 1.00000 311 -0.6440 1.00000 312 -0.6403 1.00000 313 -0.6346 1.00000 314 -0.6320 1.00000 315 -0.5670 1.00000 316 -0.5378 1.00000 317 -0.5284 1.00000 318 -0.4663 1.00002 319 -0.4423 1.00031 320 -0.4401 1.00038 321 -0.4326 1.00078 322 -0.3356 0.93878 323 -0.3256 0.83761 324 -0.2813 0.16352 325 -0.2783 0.12901 326 -0.2642 0.01428 327 -0.2627 0.00644 328 -0.2612 -0.00030 329 -0.2590 -0.00912 330 -0.2587 -0.01017 331 -0.2554 -0.02038 332 -0.2527 -0.02648 333 -0.2522 -0.02740 334 -0.2506 -0.02992 335 -0.2319 -0.03064 336 -0.2145 -0.01531 337 -0.2117 -0.01316 338 -0.2091 -0.01136 339 -0.0619 -0.00000 340 -0.0575 -0.00000 341 -0.0454 -0.00000 342 -0.0379 -0.00000 343 -0.0353 -0.00000 344 -0.0319 -0.00000 345 -0.0285 -0.00000 346 -0.0281 -0.00000 347 -0.0106 -0.00000 348 -0.0092 -0.00000 349 -0.0050 -0.00000 350 -0.0013 -0.00000 351 0.0010 -0.00000 352 0.0038 -0.00000 353 0.1363 -0.00000 354 0.2605 -0.00000 355 0.2634 -0.00000 356 0.2689 -0.00000 357 0.2885 -0.00000 358 0.2899 -0.00000 359 0.2989 -0.00000 360 0.3994 -0.00000 361 0.6346 -0.00000 362 0.6388 -0.00000 363 0.6912 -0.00000 364 1.7492 0.00000 365 1.7507 0.00000 366 1.7525 0.00000 367 1.7548 0.00000 368 1.7560 0.00000 369 1.7566 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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) -37.66656 E6 (eV) : -19.9014 E8 (eV) : -17.7652 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385488.37546384727.08197************ -209.29791 342.49187 153.76140 Hartree395641.44664395042.95403************ -77.94807 224.86328 186.19498 E(xc) -2991.58567 -2992.33770 -3011.02081 -0.51151 0.42096 -0.19245 Local ************************799086.74466 258.59850 -559.11719 -350.82704 n-local 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-.271E+01 -.968E-05 0.383E-04 -.445E-03 ----------------------------------------------------------------------------------------------- -.171E+02 0.556E+01 0.352E+02 0.270E-12 -.256E-12 0.546E-11 0.171E+02 -.556E+01 -.353E+02 0.119E-03 0.103E-03 0.950E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08656 6.40115 29.04750 -0.006884 0.006615 -0.169824 9.70085 8.80125 29.04744 -0.001407 -0.003473 -0.172193 8.31515 6.40115 29.04752 0.004628 0.006867 -0.168238 6.92910 8.80146 29.04665 -0.002234 0.003858 -0.198798 12.47236 4.00050 29.04777 -0.008443 -0.002629 -0.161234 11.08620 1.60006 29.04669 -0.018284 -0.004416 -0.198126 9.70083 4.00052 29.04673 -0.001890 -0.001920 -0.196544 2.77134 1.60020 29.04769 -0.008302 0.000524 -0.164734 15.24426 8.80193 29.04684 -0.002623 0.019346 -0.191925 13.85833 6.40135 29.04769 -0.004673 0.012737 -0.162042 12.47261 8.80147 29.04680 0.000348 0.004567 -0.193784 5.54332 6.40131 29.04767 0.000841 0.011599 -0.161777 8.31546 1.60002 29.04671 0.014424 -0.005431 -0.197266 6.92941 4.00056 29.04766 0.008074 -0.000121 -0.163132 5.54349 1.60004 29.04771 0.006167 -0.004731 -0.162659 4.15735 4.00063 29.04724 -0.003257 0.002160 -0.178755 12.47242 7.20041 2.26727 -0.004235 -0.022378 0.134927 11.08709 4.80086 2.26710 0.013213 0.005393 0.128924 9.70091 7.20082 2.26844 0.002805 -0.008481 0.175776 2.77270 4.79958 2.27034 0.039348 -0.036996 0.238250 11.08625 9.60126 2.26716 -0.014692 -0.006362 0.130534 4.15687 2.40144 2.26987 -0.017066 0.037478 0.221634 8.31548 9.60146 2.26684 0.016796 0.000046 0.119854 1.38785 2.40133 2.26879 0.073439 0.034484 0.184030 8.31517 4.80101 2.26678 0.006265 0.010341 0.119623 6.92949 7.20099 2.26695 0.012437 -0.003378 0.126115 5.54194 4.79985 2.26916 -0.043778 -0.028285 0.200264 4.15734 7.19917 2.26777 -0.001494 -0.065359 0.153806 9.70141 2.39959 2.26701 0.019095 -0.023474 0.125946 8.31538 0.00019 2.26701 0.013394 0.008441 0.126041 6.92754 2.40083 2.26765 -0.053339 0.018451 0.147828 11.08671 0.00030 2.26665 0.000819 0.011898 0.114370 5.53352 3.19801 4.53622 0.001729 0.003424 0.024301 4.15961 5.58852 4.54216 0.002483 -0.000346 0.032231 2.78461 3.20181 4.55082 -0.000633 -0.000129 0.027793 12.47312 5.59666 4.52426 0.001749 -0.002959 0.038762 6.93523 0.79635 4.51755 -0.000318 0.005168 0.036515 11.09118 7.99607 4.52170 0.005643 0.006088 0.029494 4.15872 0.79093 4.52180 0.000622 0.006754 0.039824 13.86368 7.99709 4.51658 0.001804 0.000746 0.036309 9.70242 5.59297 4.52510 0.000343 -0.008282 0.029067 8.32158 3.18904 4.51123 -0.004254 -0.001146 0.035339 6.93371 5.60007 4.51787 -0.003236 -0.006080 0.036424 11.09167 3.19296 4.51741 -0.001587 -0.002275 0.039517 8.31544 7.99587 4.52307 -0.007298 0.005194 0.030151 1.38559 0.79727 4.51681 -0.001296 0.003017 0.034485 5.54173 7.99996 4.51426 -0.002768 -0.000368 0.037164 9.70344 0.79451 4.52789 0.001999 0.004076 0.028165 6.95697 3.98603 6.78107 -0.009468 0.009666 0.020177 5.55619 1.56529 6.81365 -0.006663 0.013930 0.004149 4.15921 3.98149 6.88356 0.003219 -0.002552 -0.108462 8.32266 1.58483 6.83381 0.000626 0.003129 -0.007009 5.55876 6.40851 6.81158 -0.006013 -0.020622 0.011647 15.24812 8.79116 6.82682 0.002900 0.006566 -0.015157 13.85098 6.40478 6.81998 0.006411 -0.010789 -0.004766 12.47842 8.78769 6.82407 -0.003272 -0.000023 -0.016395 2.76597 1.56641 6.81644 0.007767 0.014307 0.002249 12.45443 3.99069 6.82032 0.014208 -0.001701 -0.005356 11.08886 1.58728 6.82658 -0.006572 -0.003586 -0.009568 9.70812 3.98796 6.82882 -0.005703 0.003046 -0.011981 9.70490 8.78233 6.82527 -0.004498 0.000894 -0.015051 8.32302 6.39080 6.83758 -0.005937 -0.006450 0.005899 6.93264 8.78810 6.82332 0.001248 -0.002084 -0.017243 11.08662 6.39072 6.82778 -0.001683 -0.000874 -0.015547 7.22595 3.38609 9.60420 0.136653 -0.120880 -0.043026 7.22360 4.89716 9.24352 0.164562 0.193583 -0.353198 5.18143 4.14204 9.38841 -0.215246 -0.000458 -0.122817 3.78862 4.91089 9.32100 -0.042201 0.022118 0.036164 6.76991 4.22963 9.80799 -0.516139 -0.008462 -1.476628 4.21439 4.05446 9.11837 -0.064580 -0.028219 0.074063 8.48393 4.47104 11.73722 -0.053234 0.526526 0.275383 6.44860 5.70435 12.49220 -0.689295 2.363408 0.450226 7.04277 4.54478 11.94688 1.258435 -2.940730 1.199816 ----------------------------------------------------------------------------------- total drift: 0.000136 0.000362 -0.001509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0504109636 eV energy without entropy= -455.0526914502 energy(sigma->0) = -455.05117113 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.796 6 0.376 0.216 7.206 7.798 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.796 9 0.376 0.216 7.206 7.798 10 0.376 0.217 7.204 7.796 11 0.376 0.216 7.204 7.797 12 0.376 0.217 7.204 7.796 13 0.376 0.216 7.206 7.798 14 0.376 0.217 7.204 7.796 15 0.376 0.217 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.198 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.276 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.198 7.840 28 0.366 0.275 7.202 7.843 29 0.367 0.277 7.196 7.841 30 0.367 0.277 7.197 7.840 31 0.366 0.275 7.202 7.843 32 0.367 0.277 7.197 7.841 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.194 7.832 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 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.198 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 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.239 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.151 0.616 0.352 2.118 66 1.145 0.630 0.348 2.123 67 1.133 0.713 0.332 2.178 68 1.168 0.623 0.349 2.141 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.787 71 0.154 0.625 0.000 0.779 72 0.154 0.629 0.000 0.784 73 0.523 0.698 0.122 1.344 -------------------------------------------------- tot 29.45 21.53 462.36 513.34 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): 6819.512 User time (sec): 5281.326 System time (sec): 1538.185 Elapsed time (sec): 6826.088 Maximum memory used (kb): 220528. Average memory used (kb): N/A Minor page faults: 165226 Major page faults: 0 Voluntary context switches: 3736