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 2024.10.16 02:55:00 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- 3 2.77 2 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 9 2.77 2 2.77 6 2.77 3 2.77 32 2.78 23 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 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 10 2.77 12 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 17 2.77 21 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 35 2.78 5 2.78 10 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 48 2.77 18 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 33 2.78 15 2.78 14 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 27 2.77 43 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 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 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 2.80 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 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 23 2.77 39 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 30 2.77 46 2.77 40 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 2.64 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 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 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 2.80 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 0.396 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 2.64 69 0.390 0.440 0.337- 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 0.284 0.595 0.430- 73 0.400 0.472 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) 0.666634080 0.666691510 0.999796760 0.416668880 0.916655770 0.999793980 0.416669130 0.666692280 0.999798460 0.166653310 0.916682010 0.999762240 0.916645000 0.416658380 0.999806860 0.916617580 0.166651270 0.999762980 0.666664530 0.416661200 0.999764970 0.166640500 0.166669150 0.999802850 0.916623490 0.916738800 0.999770280 0.916629060 0.666714810 0.999805460 0.666659880 0.916684320 0.999768120 0.166648720 0.666710270 0.999805680 0.666723040 0.166647760 0.999764040 0.416693290 0.416667230 0.999804300 0.416695800 0.166650290 0.999804980 0.166653470 0.416675600 0.999785910 0.750023680 0.749917020 0.078060960 0.750028120 0.500018710 0.078053870 0.500020670 0.749967760 0.078109410 0.000189490 0.499863020 0.078185150 0.499961930 0.999974810 0.078055780 0.249873980 0.250135650 0.078165180 0.250050110 0.999998210 0.078043000 0.000166060 0.250123200 0.078120290 0.499997760 0.500037250 0.078042390 0.250042360 0.749987070 0.078049550 0.249909460 0.499895470 0.078139340 0.000110730 0.749761820 0.078083200 0.750100930 0.249911240 0.078049870 0.750024270 0.000029790 0.078050230 0.499796530 0.250064330 0.078076520 0.999976760 0.000042220 0.078036210 0.332583590 0.333080620 0.156143490 0.084175080 0.582046650 0.156350680 0.084436500 0.333470250 0.156641140 0.833598720 0.582896960 0.155732830 0.584076060 0.082947440 0.155500590 0.584003720 0.832800030 0.155642890 0.333926270 0.082383990 0.155647300 0.834020900 0.832901400 0.155468470 0.583883640 0.582508640 0.155760760 0.584517320 0.332143460 0.155284660 0.333786710 0.583247040 0.155515460 0.834166600 0.332550380 0.155496260 0.333645290 0.832777460 0.155691030 0.083467350 0.083040440 0.155474480 0.083258540 0.833197750 0.155389930 0.833855200 0.082753910 0.155855680 0.419930130 0.415154240 0.233416550 0.419648410 0.163031660 0.234526330 0.167832080 0.414670210 0.236909020 0.668160870 0.165062870 0.235219280 0.167676290 0.667434580 0.234461900 0.917543070 0.915603750 0.234978350 0.915804470 0.667051450 0.234744680 0.667905850 0.915239280 0.234882060 0.167924610 0.163151110 0.234619550 0.915553640 0.415632670 0.234753050 0.917532010 0.165316210 0.234969610 0.667980100 0.415349830 0.235046650 0.418020670 0.914682820 0.234923460 0.417919260 0.665603970 0.235352490 0.167674190 0.915281960 0.234856960 0.667192400 0.665596210 0.235010230 0.475334410 0.352593190 0.330629560 0.396457110 0.510039390 0.318122070 0.251540810 0.431309340 0.323138200 0.085927810 0.511267760 0.320850720 0.389979480 0.440466320 0.337351580 0.168950900 0.422098300 0.313859610 0.532043630 0.466009570 0.404063460 0.283689870 0.595252200 0.430088720 0.399748050 0.472095860 0.411492860 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) 0.66663408 0.66669151 0.99979676 0.41666888 0.91665577 0.99979398 0.41666913 0.66669228 0.99979846 0.16665331 0.91668201 0.99976224 0.91664500 0.41665838 0.99980686 0.91661758 0.16665127 0.99976298 0.66666453 0.41666120 0.99976497 0.16664050 0.16666915 0.99980285 0.91662349 0.91673880 0.99977028 0.91662906 0.66671481 0.99980546 0.66665988 0.91668432 0.99976812 0.16664872 0.66671027 0.99980568 0.66672304 0.16664776 0.99976404 0.41669329 0.41666723 0.99980430 0.41669580 0.16665029 0.99980498 0.16665347 0.41667560 0.99978591 0.75002368 0.74991702 0.07806096 0.75002812 0.50001871 0.07805387 0.50002067 0.74996776 0.07810941 0.00018949 0.49986302 0.07818515 0.49996193 0.99997481 0.07805578 0.24987398 0.25013565 0.07816518 0.25005011 0.99999821 0.07804300 0.00016606 0.25012320 0.07812029 0.49999776 0.50003725 0.07804239 0.25004236 0.74998707 0.07804955 0.24990946 0.49989547 0.07813934 0.00011073 0.74976182 0.07808320 0.75010093 0.24991124 0.07804987 0.75002427 0.00002979 0.07805023 0.49979653 0.25006433 0.07807652 0.99997676 0.00004222 0.07803621 0.33258359 0.33308062 0.15614349 0.08417508 0.58204665 0.15635068 0.08443650 0.33347025 0.15664114 0.83359872 0.58289696 0.15573283 0.58407606 0.08294744 0.15550059 0.58400372 0.83280003 0.15564289 0.33392627 0.08238399 0.15564730 0.83402090 0.83290140 0.15546847 0.58388364 0.58250864 0.15576076 0.58451732 0.33214346 0.15528466 0.33378671 0.58324704 0.15551546 0.83416660 0.33255038 0.15549626 0.33364529 0.83277746 0.15569103 0.08346735 0.08304044 0.15547448 0.08325854 0.83319775 0.15538993 0.83385520 0.08275391 0.15585568 0.41993013 0.41515424 0.23341655 0.41964841 0.16303166 0.23452633 0.16783208 0.41467021 0.23690902 0.66816087 0.16506287 0.23521928 0.16767629 0.66743458 0.23446190 0.91754307 0.91560375 0.23497835 0.91580447 0.66705145 0.23474468 0.66790585 0.91523928 0.23488206 0.16792461 0.16315111 0.23461955 0.91555364 0.41563267 0.23475305 0.91753201 0.16531621 0.23496961 0.66798010 0.41534983 0.23504665 0.41802067 0.91468282 0.23492346 0.41791926 0.66560397 0.23535249 0.16767419 0.91528196 0.23485696 0.66719240 0.66559621 0.23501023 0.47533441 0.35259319 0.33062956 0.39645711 0.51003939 0.31812207 0.25154081 0.43130934 0.32313820 0.08592781 0.51126776 0.32085072 0.38997948 0.44046632 0.33735158 0.16895090 0.42209830 0.31385961 0.53204363 0.46600957 0.40406346 0.28368987 0.59525220 0.43008872 0.39974805 0.47209586 0.41149286 position of ions in cartesian coordinates (Angst): 11.08667643 6.40126323 29.04650539 9.70100163 8.80130434 29.04642462 8.31534430 6.40127063 29.04655478 6.92924947 8.80155628 29.04550250 12.47247635 4.00056087 29.04679882 11.08627043 1.60010834 29.04552400 9.70098351 4.00058795 29.04558181 2.77144866 1.60028002 29.04668232 15.24440867 8.80210155 29.04573608 13.85847494 6.40148695 29.04675814 12.47278512 8.80157846 29.04567333 5.54349274 6.40144336 29.04676454 8.31569520 1.60007464 29.04555479 6.92961079 4.00064585 29.04672444 5.54368222 1.60009893 29.04674420 4.15749071 4.00072621 29.04619017 12.47256504 7.20035605 2.26785901 11.08731548 4.80094817 2.26765303 9.70108795 7.20084323 2.26926660 2.77306651 4.79945331 2.27146703 11.08633828 9.60129519 2.26770852 4.15694230 2.40168671 2.27088686 8.31572064 9.60151986 2.26733723 1.38838654 2.40156717 2.26958269 8.31535666 4.80112618 2.26731951 6.92971046 7.20102864 2.26752753 5.54186674 4.79976488 2.27013614 4.15749481 7.19886589 2.26850514 9.70166446 2.39953203 2.26753682 8.31560922 0.00028603 2.26754728 6.92741326 2.40100193 2.26831107 11.08687638 0.00040538 2.26713997 5.53373677 3.19808591 4.53634469 4.15978720 5.58854247 4.54236406 2.78471469 3.20182696 4.55080262 12.47328580 5.59670676 4.52441403 6.93540786 0.79642292 4.51766690 11.09137617 7.99616034 4.52180105 4.15889869 0.79101293 4.52192917 13.86385358 7.99713365 4.51673373 9.70256705 5.59297829 4.52522546 8.32170574 3.18908774 4.51139361 6.93386068 5.60006806 4.51809891 11.09179808 3.19299479 4.51754110 8.31555218 7.99594364 4.52319964 1.38572469 0.79731586 4.51690834 5.54186917 7.99997907 4.51445196 9.70361138 0.79456473 4.52798312 6.95711013 3.98611882 6.78131331 5.55635781 1.56535452 6.81355509 4.15944106 3.98147138 6.88277798 8.32285052 1.58485726 6.83368696 5.55890048 6.40839785 6.81168325 15.24831187 8.79120333 6.82668737 13.85119894 6.40471921 6.81989869 12.47858856 8.78770386 6.82388991 2.76618338 1.56650143 6.81626336 12.45469058 3.99071248 6.82014186 11.08900779 1.58728972 6.82643345 9.70829959 3.98799678 6.82867164 9.70505184 8.78236099 6.82509268 8.32317137 6.39082118 6.83755703 6.93280676 8.78811365 6.82316069 11.08679473 6.39074667 6.82761356 7.22456779 3.38543658 9.60558554 7.22285819 4.89716210 9.24221281 5.17974957 4.14123261 9.38794347 3.78686030 4.90895634 9.32148667 6.76536652 4.22915369 9.80087642 4.21302255 4.05279247 9.11837807 8.48201527 4.47440815 11.73901731 6.44499203 5.71533605 12.49511383 7.04900645 4.53284589 11.95485928 -------------------------------------------------------------------------------------------------------- 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) : 0.4221731E+04 (-0.2538616E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14404.341129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003511 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866884 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -400332.77869305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29217126 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00085408 eigenvalues EBANDS = 2457.85173602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.73098992 eV energy without entropy = 4221.73013584 energy(sigma->0) = 4221.73070523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4326395E+04 (-0.3929285E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14404.341129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003511 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866884 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -400332.77869305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29217126 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00233937 eigenvalues EBANDS = -1868.54017933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.66411888 eV energy without entropy = -104.66177951 energy(sigma->0) = -104.66333909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3216904E+03 (-0.3012426E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14404.341129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003511 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866884 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -400332.77869305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29217126 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01069321 eigenvalues EBANDS = -2190.24363993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.35454689 eV energy without entropy = -426.36524010 energy(sigma->0) = -426.35811129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8521013E+01 (-0.8362654E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14404.341129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003511 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866884 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -400332.77869305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29217126 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01521923 eigenvalues EBANDS = -2198.76917883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87555977 eV energy without entropy = -434.89077900 energy(sigma->0) = -434.88063285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2882594E+00 (-0.2875754E+00) number of electron 674.0000014 magnetization 69.8829041 augmentation part 188.3836087 magnetization 53.6201971 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14404.341129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10119E+02 rms(broyden)= 0.10119E+02 rms(prec ) = 0.10192E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866884 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -400332.77869305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29217126 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01525306 eigenvalues EBANDS = -2199.05747206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.16381918 eV energy without entropy = -435.17907223 energy(sigma->0) = -435.16890353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.4642383E+02 (-0.1071877E+02) number of electron 674.0000015 magnetization 67.0527966 augmentation part 199.4851894 magnetization 51.2553334 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.879711 electrons x Angstroem Tr[quadrupol] -14390.200074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022640 eV added-field ion interaction 15.934814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72943E+01 rms(broyden)= 0.72937E+01 rms(prec ) = 0.78310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9050 0.9050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.56435430 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399484.28815489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.57922931 PAW double counting = 52203.11351198 -50495.30249926 entropy T*S EENTRO = 0.01068918 eigenvalues EBANDS = -2932.28145192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.73999223 eV energy without entropy = -388.75068141 energy(sigma->0) = -388.74355529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) :-0.4439997E+03 (-0.4783931E+02) number of electron 674.0000014 magnetization 65.5026571 augmentation part 180.9019816 magnetization 44.6162660 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.776809 electrons x Angstroem Tr[quadrupol] -14397.101267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.343550 eV added-field ion interaction -365.386472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15293E+02 rms(broyden)= 0.15292E+02 rms(prec ) = 0.20607E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6087 1.0698 0.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 986.92215880 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -400343.61461842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90127219 PAW double counting = 56186.66128484 -54512.19500865 entropy T*S EENTRO = 0.01265782 eigenvalues EBANDS = -2094.29180990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -832.73973425 eV energy without entropy = -832.75239207 energy(sigma->0) = -832.74395352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10010 total energy-change (2. order) : 0.3334363E+03 (-0.1209362E+02) number of electron 674.0000015 magnetization 62.6954700 augmentation part 195.6112191 magnetization 50.4844215 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.355863 electrons x Angstroem Tr[quadrupol] -14405.643480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.162369 eV added-field ion interaction 105.934478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92417E+01 rms(broyden)= 0.92414E+01 rms(prec ) = 0.10394E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6310 1.4050 0.3303 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1459.42428892 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -400053.37178967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.58896315 PAW double counting = 58198.50405750 -56549.11519727 entropy T*S EENTRO = -0.01001095 eigenvalues EBANDS = -2498.18809789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.30345713 eV energy without entropy = -499.29344618 energy(sigma->0) = -499.30012015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) : 0.8432740E+02 (-0.6742978E+01) number of electron 674.0000015 magnetization 60.2601317 augmentation part 200.5582047 magnetization 48.5031148 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.205619 electrons x Angstroem Tr[quadrupol] -14382.644833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001237 eV added-field ion interaction -6.791974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56773E+01 rms(broyden)= 0.56772E+01 rms(prec ) = 0.74801E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7058 1.6734 0.6479 0.3807 0.1212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.85896904 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399418.98366093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14328081 PAW double counting = 60954.84186370 -59335.18534026 entropy T*S EENTRO = -0.00841702 eigenvalues EBANDS = -2910.50707932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97605490 eV energy without entropy = -414.96763788 energy(sigma->0) = -414.97324922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10381 total energy-change (2. order) : 0.1370484E+02 (-0.4458926E+01) number of electron 674.0000015 magnetization 58.5225249 augmentation part 199.6182863 magnetization 44.3916209 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.744063 electrons x Angstroem Tr[quadrupol] -14413.552005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.220288 eV added-field ion interaction -66.079655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47430E+01 rms(broyden)= 0.47425E+01 rms(prec ) = 0.68133E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6852 1.8146 0.6457 0.4886 0.3516 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.35223686 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -400125.73643443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36583387 PAW double counting = 61384.54449769 -59756.99600405 entropy T*S EENTRO = -0.00520893 eigenvalues EBANDS = -2138.66046070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.27121060 eV energy without entropy = -401.26600167 energy(sigma->0) = -401.26947429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) : 0.1832074E+02 (-0.2372676E+01) number of electron 674.0000016 magnetization 56.8730463 augmentation part 199.3612231 magnetization 39.9205621 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.381980 electrons x Angstroem Tr[quadrupol] -14426.140777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.055874 eV added-field ion interaction -53.895934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41759E+01 rms(broyden)= 0.41756E+01 rms(prec ) = 0.51002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6612 2.0959 0.6740 0.4258 0.4258 0.1267 0.2193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.70037303 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -400390.91491908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.51717390 PAW double counting = 61903.18578179 -60277.15192315 entropy T*S EENTRO = -0.01618216 eigenvalues EBANDS = -1869.13510059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95046716 eV energy without entropy = -382.93428500 energy(sigma->0) = -382.94507311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9998 total energy-change (2. order) : 0.1002044E+02 (-0.7516839E+00) number of electron 674.0000016 magnetization 55.8126778 augmentation part 200.4425378 magnetization 39.3687687 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.514016 electrons x Angstroem Tr[quadrupol] -14417.416051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007730 eV added-field ion interaction -24.647040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26123E+01 rms(broyden)= 0.26115E+01 rms(prec ) = 0.32487E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6369 2.0833 0.5542 0.5542 0.4393 0.4393 0.1261 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.99741099 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -400183.46216512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21102197 PAW double counting = 62681.22271185 -61064.27371557 entropy T*S EENTRO = 0.00171719 eigenvalues EBANDS = -2084.49133548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.93002509 eV energy without entropy = -372.93174228 energy(sigma->0) = -372.93059749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) :-0.9051933E+00 (-0.3735164E+00) number of electron 674.0000015 magnetization 55.1113298 augmentation part 200.7934969 magnetization 39.2819523 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.044379 electrons x Angstroem Tr[quadrupol] -14410.917077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction -1.730721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21063E+01 rms(broyden)= 0.21062E+01 rms(prec ) = 0.25635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6021 2.0799 0.5443 0.5443 0.4871 0.4871 0.1262 0.3220 0.2262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92140189 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -400025.43386449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.22541600 PAW double counting = 62611.40183035 -60994.75742938 entropy T*S EENTRO = -0.00201824 eigenvalues EBANDS = -2264.05488363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.83521842 eV energy without entropy = -373.83320017 energy(sigma->0) = -373.83454567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10149 total energy-change (2. order) : 0.3306735E+00 (-0.1332003E+00) number of electron 674.0000015 magnetization 53.6417684 augmentation part 200.8612321 magnetization 37.6216364 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.113105 electrons x Angstroem Tr[quadrupol] -14406.877820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction 3.736075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13299E+01 rms(broyden)= 0.13299E+01 rms(prec ) = 0.14785E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6307 2.0983 0.8034 0.8034 0.4596 0.4596 0.4751 0.1262 0.2528 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38788072 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399944.55775215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.62945359 PAW double counting = 62580.24759459 -60963.41777315 entropy T*S EENTRO = -0.01171675 eigenvalues EBANDS = -2348.64656081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.50454487 eV energy without entropy = -373.49282812 energy(sigma->0) = -373.50063929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10449 total energy-change (2. order) :-0.4850403E+01 (-0.1471043E+00) number of electron 674.0000015 magnetization 51.4071699 augmentation part 201.0410977 magnetization 35.5697313 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.369155 electrons x Angstroem Tr[quadrupol] -14400.604290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003987 eV added-field ion interaction 12.193862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12226E+01 rms(broyden)= 0.12225E+01 rms(prec ) = 0.13395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6484 2.0836 1.0245 1.0245 0.5237 0.5237 0.3569 0.3569 0.1262 0.2530 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.84205583 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399819.33955777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.93530810 PAW double counting = 62611.44267141 -60994.86006879 entropy T*S EENTRO = -0.00451549 eigenvalues EBANDS = -2483.23516983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.35494746 eV energy without entropy = -378.35043197 energy(sigma->0) = -378.35344229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) :-0.5405240E+01 (-0.1499179E+00) number of electron 674.0000015 magnetization 48.5264428 augmentation part 201.0284792 magnetization 33.1705718 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.738995 electrons x Angstroem Tr[quadrupol] -14396.903896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015977 eV added-field ion interaction 44.254312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12460E+01 rms(broyden)= 0.12459E+01 rms(prec ) = 0.14873E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6685 1.8572 1.2344 1.2344 0.6468 0.6468 0.4308 0.4308 0.1262 0.2751 0.2751 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.89051577 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399739.20258810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.78531233 PAW double counting = 62606.15727941 -60988.36341821 entropy T*S EENTRO = -0.01652016 eigenvalues EBANDS = -2598.87509760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76018748 eV energy without entropy = -383.74366732 energy(sigma->0) = -383.75468076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11235 total energy-change (2. order) :-0.5516422E+01 (-0.2246183E+00) number of electron 674.0000015 magnetization 47.0361012 augmentation part 200.7941645 magnetization 32.3483530 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.991776 electrons x Angstroem Tr[quadrupol] -14396.059932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028776 eV added-field ion interaction 68.269223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10481E+01 rms(broyden)= 0.10479E+01 rms(prec ) = 0.11362E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6644 1.8531 1.8531 0.6547 0.6547 0.7084 0.7084 0.3659 0.3659 0.1262 0.2609 0.2280 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.89262726 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399723.65373819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.56235532 PAW double counting = 62539.39127090 -60918.86430494 entropy T*S EENTRO = 0.00010381 eigenvalues EBANDS = -2643.46925248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.27660923 eV energy without entropy = -389.27671304 energy(sigma->0) = -389.27664383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.9684646E+00 (-0.4648130E-01) number of electron 674.0000015 magnetization 46.5021463 augmentation part 200.7575314 magnetization 31.8839437 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.081565 electrons x Angstroem Tr[quadrupol] -14395.284326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034222 eV added-field ion interaction 51.860955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85262E+00 rms(broyden)= 0.85232E+00 rms(prec ) = 0.89499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6325 1.8904 1.8904 0.6490 0.6490 0.6939 0.6939 0.3325 0.3325 0.1262 0.2697 0.2498 0.2498 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.47891257 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399733.36084426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.91250542 PAW double counting = 62525.03680168 -60903.91514844 entropy T*S EENTRO = -0.00766655 eigenvalues EBANDS = -2618.25396338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.24507388 eV energy without entropy = -390.23740733 energy(sigma->0) = -390.24251836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) :-0.8099704E+00 (-0.1338817E-01) number of electron 674.0000015 magnetization 43.5463883 augmentation part 200.5092595 magnetization 29.2907276 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.019659 electrons x Angstroem Tr[quadrupol] -14396.280533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030417 eV added-field ion interaction 67.146248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65545E+00 rms(broyden)= 0.65477E+00 rms(prec ) = 0.68706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6588 2.0051 2.0051 0.6995 0.6995 0.7332 0.7332 0.4610 0.4610 0.3993 0.1262 0.2520 0.2520 0.1969 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.76801125 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399741.37481859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.00768469 PAW double counting = 62525.76594175 -60904.89739850 entropy T*S EENTRO = -0.00827879 eigenvalues EBANDS = -2625.18051521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.05504433 eV energy without entropy = -391.04676554 energy(sigma->0) = -391.05228473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12048 total energy-change (2. order) :-0.4535528E+01 (-0.7905355E-01) number of electron 674.0000015 magnetization 38.6269951 augmentation part 200.5072362 magnetization 25.3874508 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.059008 electrons x Angstroem Tr[quadrupol] -14395.069949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032810 eV added-field ion interaction 69.737478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67850E+00 rms(broyden)= 0.67845E+00 rms(prec ) = 0.76959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7182 2.2589 2.2589 0.9823 0.9823 0.7685 0.6167 0.6167 0.4510 0.3790 0.3790 0.1262 0.2651 0.2651 0.2295 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.35684897 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399722.39295048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.52777775 PAW double counting = 62540.40403377 -60919.89036605 entropy T*S EENTRO = -0.01282970 eigenvalues EBANDS = -2647.44741548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.59057214 eV energy without entropy = -395.57774244 energy(sigma->0) = -395.58629557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13156 total energy-change (2. order) :-0.4924977E+01 (-0.1880509E+00) number of electron 674.0000015 magnetization 34.5223406 augmentation part 200.4127104 magnetization 23.0464475 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.016182 electrons x Angstroem Tr[quadrupol] -14394.969329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030210 eV added-field ion interaction 60.853468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62719E+00 rms(broyden)= 0.62717E+00 rms(prec ) = 0.71218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7553 2.5549 2.5549 1.1336 1.1336 0.6143 0.6143 0.6235 0.6235 0.3908 0.3908 0.3902 0.1262 0.2558 0.2558 0.2285 0.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.47543905 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399733.41014013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.04380505 PAW double counting = 62442.35157297 -60821.15255122 entropy T*S EENTRO = -0.01470678 eigenvalues EBANDS = -2629.67329694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.51554891 eV energy without entropy = -400.50084212 energy(sigma->0) = -400.51064665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12826 total energy-change (2. order) :-0.3487390E+01 (-0.1211086E+00) number of electron 674.0000015 magnetization 30.1355837 augmentation part 200.2418975 magnetization 20.1258238 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.927559 electrons x Angstroem Tr[quadrupol] -14395.382341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025170 eV added-field ion interaction 47.243890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60288E+00 rms(broyden)= 0.60287E+00 rms(prec ) = 0.68622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8058 3.7511 2.2945 1.2492 1.2492 0.6299 0.6299 0.6850 0.6850 0.3992 0.3992 0.4217 0.1262 0.2526 0.2526 0.1939 0.2393 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.87090045 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399753.70293690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.67682207 PAW double counting = 62357.96119490 -60735.96530265 entropy T*S EENTRO = -0.01577700 eigenvalues EBANDS = -2597.69216880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.00293884 eV energy without entropy = -403.98716184 energy(sigma->0) = -403.99767984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12937 total energy-change (2. order) :-0.3332533E+01 (-0.1197016E+00) number of electron 674.0000015 magnetization 25.3966540 augmentation part 200.0799340 magnetization 17.0357985 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.775345 electrons x Angstroem Tr[quadrupol] -14396.322851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017587 eV added-field ion interaction 37.177745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64736E+00 rms(broyden)= 0.64735E+00 rms(prec ) = 0.76824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8429 4.6303 2.3034 1.3423 1.3423 0.6495 0.6495 0.6899 0.6899 0.4801 0.3965 0.3965 0.1262 0.3237 0.2679 0.2679 0.2323 0.1938 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.81233842 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399776.73551598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.40909987 PAW double counting = 62276.13155399 -60653.51697078 entropy T*S EENTRO = -0.02328632 eigenvalues EBANDS = -2566.27702033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.33547204 eV energy without entropy = -407.31218572 energy(sigma->0) = -407.32770994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12890 total energy-change (2. order) :-0.2665025E+01 (-0.1155015E+00) number of electron 674.0000015 magnetization 23.4478551 augmentation part 199.9569671 magnetization 17.1393687 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.609005 electrons x Angstroem Tr[quadrupol] -14399.164018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010850 eV added-field ion interaction 51.006257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66958E+00 rms(broyden)= 0.66957E+00 rms(prec ) = 0.81483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8083 4.6846 2.3199 1.3563 1.3563 0.6547 0.6547 0.6846 0.6846 0.4840 0.3959 0.3959 0.1262 0.3182 0.2713 0.2713 0.2330 0.1938 0.1899 0.0830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.64758671 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399809.74178131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50741332 PAW double counting = 62189.09178158 -60566.13894896 entropy T*S EENTRO = -0.02162211 eigenvalues EBANDS = -2548.20925546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.00049715 eV energy without entropy = -409.97887504 energy(sigma->0) = -409.99328978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11220 total energy-change (2. order) :-0.7604338E+00 (-0.1903035E-01) number of electron 674.0000015 magnetization 23.5812269 augmentation part 199.9140863 magnetization 18.1717891 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.533155 electrons x Angstroem Tr[quadrupol] -14400.719579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008316 eV added-field ion interaction 54.197987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62383E+00 rms(broyden)= 0.62383E+00 rms(prec ) = 0.74585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7982 4.6669 2.3054 1.3398 1.3398 0.6545 0.6545 0.6939 0.6939 0.4484 0.5224 0.3907 0.3907 0.1262 0.3444 0.2709 0.2590 0.2590 0.2266 0.1938 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.84185175 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399829.36103713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.89502498 PAW double counting = 62147.65718456 -60524.59553946 entropy T*S EENTRO = -0.01944848 eigenvalues EBANDS = -2532.04329626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.76093095 eV energy without entropy = -410.74148247 energy(sigma->0) = -410.75444812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10735 total energy-change (2. order) :-0.5482897E-01 (-0.1129728E-02) number of electron 674.0000015 magnetization 23.0922143 augmentation part 199.9165193 magnetization 17.6259393 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.561715 electrons x Angstroem Tr[quadrupol] -14400.865112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009231 eV added-field ion interaction 62.129075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61116E+00 rms(broyden)= 0.61116E+00 rms(prec ) = 0.72501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7599 4.6725 2.3054 1.3407 1.3407 0.6544 0.6544 0.6928 0.6928 0.3954 0.5223 0.3907 0.3907 0.1262 0.3441 0.2725 0.2588 0.2588 0.2270 0.1938 0.1840 0.0402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.77202427 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399828.20830751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81521560 PAW double counting = 62150.05126594 -60526.99644125 entropy T*S EENTRO = -0.02028071 eigenvalues EBANDS = -2541.09356534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81575992 eV energy without entropy = -410.79547921 energy(sigma->0) = -410.80899968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10610 total energy-change (2. order) :-0.1949319E+00 (-0.1403721E-02) number of electron 674.0000015 magnetization 23.0539573 augmentation part 199.9010295 magnetization 17.8176775 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.556234 electrons x Angstroem Tr[quadrupol] -14401.443731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009051 eV added-field ion interaction 63.182399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55008E+00 rms(broyden)= 0.55008E+00 rms(prec ) = 0.62143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7622 4.6786 2.3129 1.3431 1.3431 0.7437 0.6588 0.6588 0.6845 0.6845 0.5268 0.3904 0.3904 0.2491 0.2491 0.1262 0.3337 0.2647 0.2647 0.2606 0.2270 0.1938 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.82552828 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399836.85291949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.60611963 PAW double counting = 62148.47171628 -60525.38814438 entropy T*S EENTRO = -0.02265135 eigenvalues EBANDS = -2533.51466990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.01069185 eV energy without entropy = -410.98804049 energy(sigma->0) = -411.00314140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.3054663E+00 (-0.2634240E-03) number of electron 674.0000015 magnetization 24.2462494 augmentation part 199.9005518 magnetization 19.0311818 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.563334 electrons x Angstroem Tr[quadrupol] -14401.587688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009284 eV added-field ion interaction 65.669719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54366E+00 rms(broyden)= 0.54366E+00 rms(prec ) = 0.61028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8155 4.7902 2.3403 1.9110 1.3570 1.3570 0.7120 0.7120 0.6115 0.6115 0.5612 0.4850 0.4850 0.3909 0.3909 0.1262 0.3166 0.2712 0.2712 0.2411 0.2161 0.2161 0.1937 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.31261527 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399837.30378497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.29383752 PAW double counting = 62149.10742645 -60526.02983422 entropy T*S EENTRO = -0.02292495 eigenvalues EBANDS = -2535.53782233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31615814 eV energy without entropy = -411.29323319 energy(sigma->0) = -411.30851649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12256 total energy-change (2. order) : 0.1565874E+00 (-0.2103576E-02) number of electron 674.0000015 magnetization 26.2321822 augmentation part 199.8994985 magnetization 20.3963929 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.598717 electrons x Angstroem Tr[quadrupol] -14401.129296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010487 eV added-field ion interaction 69.794399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54785E+00 rms(broyden)= 0.54785E+00 rms(prec ) = 0.62092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 4.7870 4.2675 2.3139 1.3646 1.3646 0.7994 0.7994 0.6703 0.6703 0.6032 0.6032 0.4457 0.4457 0.3959 0.3959 0.1262 0.2627 0.2627 0.2826 0.2826 0.2297 0.1938 0.1860 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.43609206 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399831.33434894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46564458 PAW double counting = 62145.70115631 -60522.52225251 entropy T*S EENTRO = -0.02450899 eigenvalues EBANDS = -2545.74568228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.15957069 eV energy without entropy = -411.13506170 energy(sigma->0) = -411.15140103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13571 total energy-change (2. order) : 0.3876262E+00 (-0.4540727E-02) number of electron 674.0000015 magnetization 30.5544955 augmentation part 199.9012650 magnetization 23.6739930 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.656833 electrons x Angstroem Tr[quadrupol] -14400.694996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012622 eV added-field ion interaction 78.528961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53509E+00 rms(broyden)= 0.53509E+00 rms(prec ) = 0.61362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0406 7.3792 4.9845 2.2966 1.3908 1.3908 0.8485 0.8485 0.7680 0.7680 0.6201 0.6201 0.4684 0.4025 0.4025 0.4158 0.4158 0.1262 0.2799 0.2799 0.2660 0.2660 0.2291 0.1938 0.1857 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.16851928 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399824.65808614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87239380 PAW double counting = 62164.80498874 -60541.66886203 entropy T*S EENTRO = -0.02420220 eigenvalues EBANDS = -2561.13102505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.77194451 eV energy without entropy = -410.74774231 energy(sigma->0) = -410.76387711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15899 total energy-change (2. order) : 0.4311447E+00 (-0.1402321E-01) number of electron 674.0000015 magnetization 30.9977499 augmentation part 199.9000771 magnetization 22.1140361 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.704306 electrons x Angstroem Tr[quadrupol] -14399.582938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014512 eV added-field ion interaction 84.204689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59987E+00 rms(broyden)= 0.59986E+00 rms(prec ) = 0.71332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0287 7.9373 4.9672 2.3056 1.3953 1.3953 0.8594 0.8594 0.7753 0.7753 0.6243 0.6243 0.5057 0.4071 0.4071 0.4024 0.4024 0.1262 0.2822 0.2822 0.2648 0.2648 0.2290 0.1938 0.1856 0.1702 0.1031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.84235771 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399815.66229988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.62476476 PAW double counting = 62200.26759464 -60577.27080116 entropy T*S EENTRO = -0.01323064 eigenvalues EBANDS = -2575.99351438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34079985 eV energy without entropy = -410.32756921 energy(sigma->0) = -410.33638964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10557 total energy-change (2. order) : 0.1739566E+00 (-0.2539979E-03) number of electron 674.0000015 magnetization 23.2543140 augmentation part 199.8993969 magnetization 14.2126232 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.706598 electrons x Angstroem Tr[quadrupol] -14399.508150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014607 eV added-field ion interaction 84.478628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60200E+00 rms(broyden)= 0.60200E+00 rms(prec ) = 0.71425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 6.1250 3.0228 3.0228 2.2870 1.4384 1.4384 0.8390 0.8390 0.7722 0.7722 0.6140 0.6140 0.6008 0.4300 0.4300 0.4005 0.4005 0.1262 0.2879 0.2879 0.2627 0.2627 0.2469 0.2294 0.1938 0.1859 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.11620169 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399815.30661814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.83002349 PAW double counting = 62202.56458093 -60579.55338594 entropy T*S EENTRO = -0.01288660 eigenvalues EBANDS = -2576.66908777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.16684325 eV energy without entropy = -410.15395665 energy(sigma->0) = -410.16254772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17545 total energy-change (2. order) :-0.1226036E+01 (-0.3825235E-01) number of electron 674.0000015 magnetization 16.8852815 augmentation part 199.8395886 magnetization 11.5358548 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.576009 electrons x Angstroem Tr[quadrupol] -14401.193219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009706 eV added-field ion interaction 68.865891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72692E+00 rms(broyden)= 0.72691E+00 rms(prec ) = 0.83407E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 6.4763 3.6362 3.6362 2.3232 1.4432 1.4432 0.8509 0.8509 0.7843 0.7843 0.6154 0.6154 0.6157 0.4357 0.4357 0.3960 0.3960 0.1262 0.2886 0.2886 0.2628 0.2628 0.2535 0.2294 0.1938 0.1860 0.1674 0.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.50836426 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399839.37680698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55049035 PAW double counting = 62129.29892864 -60506.18808360 entropy T*S EENTRO = -0.01856232 eigenvalues EBANDS = -2537.03153851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.39287907 eV energy without entropy = -411.37431675 energy(sigma->0) = -411.38669163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16946 total energy-change (2. order) :-0.7900918E+00 (-0.2040479E-01) number of electron 674.0000015 magnetization 8.4243671 augmentation part 199.7918898 magnetization 5.4539970 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.344075 electrons x Angstroem Tr[quadrupol] -14401.207437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003463 eV added-field ion interaction 21.631318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71109E+00 rms(broyden)= 0.71107E+00 rms(prec ) = 0.85311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0733 7.5549 4.3924 4.3924 2.3674 1.4262 1.4262 0.8754 0.8754 0.7790 0.7790 0.6192 0.6192 0.5948 0.4366 0.4366 0.3870 0.3870 0.1262 0.2814 0.2814 0.3012 0.2668 0.2668 0.2589 0.2284 0.1938 0.2177 0.1860 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.28003499 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399856.18964600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.87894913 PAW double counting = 62045.96730278 -60422.50173613 entropy T*S EENTRO = -0.00293697 eigenvalues EBANDS = -2473.47926780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.18297092 eV energy without entropy = -412.18003394 energy(sigma->0) = -412.18199193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17441 total energy-change (2. order) :-0.5945285E+00 (-0.2848963E-01) number of electron 674.0000015 magnetization 6.7119782 augmentation part 199.7788826 magnetization 5.3776294 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.222528 electrons x Angstroem Tr[quadrupol] -14402.775224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001449 eV added-field ion interaction 8.014462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53979E+00 rms(broyden)= 0.53979E+00 rms(prec ) = 0.65594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0895 10.0310 3.5887 3.5887 2.1985 1.4989 1.4989 0.8762 0.8762 0.7429 0.7429 0.6196 0.6196 0.6593 0.5196 0.5196 0.4359 0.4359 0.3967 0.3967 0.1262 0.2896 0.2896 0.2637 0.2637 0.2533 0.2292 0.1938 0.1859 0.1678 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.66519351 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399871.72625250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.33483663 PAW double counting = 61953.35704194 -60329.43492052 entropy T*S EENTRO = 0.01183454 eigenvalues EBANDS = -2444.84956212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.77749944 eV energy without entropy = -412.78933397 energy(sigma->0) = -412.78144428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17314 total energy-change (2. order) :-0.1067221E+01 (-0.3174752E-01) number of electron 674.0000015 magnetization 7.8042422 augmentation part 199.8458052 magnetization 6.8379594 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.166876 electrons x Angstroem Tr[quadrupol] -14405.206649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000815 eV added-field ion interaction 11.984822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37557E+00 rms(broyden)= 0.37556E+00 rms(prec ) = 0.40146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1534 11.9050 3.6246 3.6246 1.9865 1.6867 1.6867 1.0332 1.0332 0.8449 0.8449 0.6161 0.6161 0.6377 0.5855 0.5855 0.4642 0.4642 0.3915 0.3915 0.1262 0.3316 0.2666 0.2666 0.2650 0.2650 0.2623 0.2294 0.1938 0.1858 0.1679 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.63618746 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399892.65882156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31597730 PAW double counting = 62011.33434951 -60388.12671536 entropy T*S EENTRO = 0.00751675 eigenvalues EBANDS = -2427.21754313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.84471994 eV energy without entropy = -413.85223669 energy(sigma->0) = -413.84722553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16782 total energy-change (2. order) :-0.1030987E+01 (-0.1451055E-01) number of electron 674.0000015 magnetization 4.7420516 augmentation part 199.8840917 magnetization 3.5750143 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.012688 electrons x Angstroem Tr[quadrupol] -14405.988758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.570542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38680E+00 rms(broyden)= 0.38679E+00 rms(prec ) = 0.41845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2135 14.2222 3.7384 3.7384 1.9163 1.7776 1.7776 1.0271 1.0271 0.9196 0.9196 0.6206 0.6206 0.6135 0.6135 0.5478 0.4732 0.4732 0.3908 0.3908 0.3541 0.1262 0.2931 0.2931 0.2643 0.2643 0.2543 0.2284 0.2265 0.1938 0.1858 0.1679 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22271729 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399902.41964463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30320434 PAW double counting = 62083.07144808 -60460.73442499 entropy T*S EENTRO = 0.00935903 eigenvalues EBANDS = -2405.19269528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.87570707 eV energy without entropy = -414.88506610 energy(sigma->0) = -414.87882675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16235 total energy-change (2. order) :-0.5866342E+00 (-0.9935964E-02) number of electron 674.0000015 magnetization 0.5541793 augmentation part 199.9296533 magnetization -0.0331798 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.009414 electrons x Angstroem Tr[quadrupol] -14407.490639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.676068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32023E+00 rms(broyden)= 0.32022E+00 rms(prec ) = 0.34529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 17.3007 3.6928 3.6928 1.8581 1.8581 1.8600 1.0564 1.0564 0.9861 0.9861 0.6260 0.6260 0.6308 0.6308 0.4928 0.4928 0.5001 0.5001 0.3937 0.3937 0.1262 0.3434 0.2654 0.2654 0.2743 0.2743 0.2530 0.2293 0.1938 0.1859 0.1779 0.1679 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97610952 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399908.47395082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63239785 PAW double counting = 62080.82835993 -60458.90205251 entropy T*S EENTRO = 0.00689428 eigenvalues EBANDS = -2397.39442863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46234129 eV energy without entropy = -415.46923557 energy(sigma->0) = -415.46463938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15957 total energy-change (2. order) :-0.2376957E+00 (-0.7941421E-02) number of electron 674.0000015 magnetization 0.0756622 augmentation part 199.9916522 magnetization 0.3969192 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.139381 electrons x Angstroem Tr[quadrupol] -14408.609369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000568 eV added-field ion interaction -6.683314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29126E+00 rms(broyden)= 0.29125E+00 rms(prec ) = 0.30673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 18.5135 3.7143 3.7143 2.0201 2.0201 1.6679 1.1596 1.1596 0.9956 0.9956 0.7158 0.7158 0.6135 0.6135 0.5714 0.4629 0.4629 0.4868 0.3916 0.3916 0.4160 0.1262 0.3016 0.2665 0.2665 0.2703 0.2703 0.2294 0.2431 0.1938 0.1858 0.1676 0.1712 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.96829819 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399905.55889783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24277546 PAW double counting = 62056.82978756 -60435.21772589 entropy T*S EENTRO = 0.00308777 eigenvalues EBANDS = -2393.83169135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70003702 eV energy without entropy = -415.70312479 energy(sigma->0) = -415.70106628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14526 total energy-change (2. order) :-0.2870978E+00 (-0.2868908E-02) number of electron 674.0000015 magnetization 1.2823057 augmentation part 200.0448399 magnetization 1.6812065 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.126796 electrons x Angstroem Tr[quadrupol] -14408.457555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction -8.728026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23697E+00 rms(broyden)= 0.23697E+00 rms(prec ) = 0.24750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 18.9122 3.7627 3.7627 2.1092 2.1092 1.5754 1.3493 1.3493 0.9454 0.9454 0.7832 0.7832 0.6156 0.6156 0.6019 0.5108 0.5108 0.4783 0.4783 0.3912 0.3912 0.3770 0.1262 0.3027 0.2652 0.2652 0.2744 0.2744 0.2294 0.2442 0.1938 0.1859 0.1730 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.92368372 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399887.36266642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77429304 PAW double counting = 62066.57446369 -60445.33643711 entropy T*S EENTRO = 0.00417509 eigenvalues EBANDS = -2409.42897589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98713480 eV energy without entropy = -415.99130989 energy(sigma->0) = -415.98852650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14031 total energy-change (2. order) :-0.3049606E+00 (-0.2010231E-02) number of electron 674.0000015 magnetization 1.6971231 augmentation part 200.0648424 magnetization 1.8056753 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.076319 electrons x Angstroem Tr[quadrupol] -14407.709464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction -5.936550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18446E+00 rms(broyden)= 0.18446E+00 rms(prec ) = 0.19363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 19.7682 3.6961 3.6961 2.1773 2.1773 1.4895 1.4895 1.5111 0.9626 0.9626 0.8250 0.8250 0.6185 0.6185 0.5698 0.5698 0.5558 0.4826 0.4826 0.3920 0.3920 0.3980 0.1262 0.3168 0.2659 0.2659 0.2814 0.2682 0.2682 0.2294 0.2424 0.1938 0.1859 0.1729 0.1681 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.71546023 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399865.86281603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34869938 PAW double counting = 62092.95773703 -60471.95134888 entropy T*S EENTRO = 0.00454495 eigenvalues EBANDS = -2433.36870120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29209542 eV energy without entropy = -416.29664037 energy(sigma->0) = -416.29361040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12928 total energy-change (2. order) :-0.1699943E+00 (-0.1150968E-02) number of electron 674.0000015 magnetization 1.2397125 augmentation part 200.0940317 magnetization 1.2265608 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.021260 electrons x Angstroem Tr[quadrupol] -14407.096137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.717203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15373E+00 rms(broyden)= 0.15372E+00 rms(prec ) = 0.16242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 20.2849 3.6223 3.6223 2.1203 2.1203 1.6038 1.6038 1.5031 0.9850 0.9850 0.8629 0.8629 0.6231 0.6231 0.5854 0.5854 0.4774 0.4774 0.4885 0.4362 0.4362 0.3921 0.3921 0.1262 0.3050 0.2658 0.2658 0.2746 0.2746 0.2538 0.2294 0.2364 0.1938 0.1859 0.1729 0.1680 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93496362 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399842.26877961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04833990 PAW double counting = 62110.56376300 -60489.72600928 entropy T*S EENTRO = 0.00304460 eigenvalues EBANDS = -2460.88174098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46208968 eV energy without entropy = -416.46513427 energy(sigma->0) = -416.46310454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11672 total energy-change (2. order) :-0.2388385E-01 (-0.5200554E-03) number of electron 674.0000015 magnetization 0.9079302 augmentation part 200.1112185 magnetization 0.9693120 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.010399 electrons x Angstroem Tr[quadrupol] -14406.737670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.839936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13798E+00 rms(broyden)= 0.13798E+00 rms(prec ) = 0.14610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3176 20.7384 3.5546 3.5546 2.0186 2.0186 1.8613 1.8613 1.4405 0.9898 0.9898 0.9620 0.9620 0.6653 0.6653 0.6184 0.6184 0.5080 0.5080 0.4661 0.4661 0.4433 0.3911 0.3911 0.1262 0.3054 0.3054 0.2655 0.2655 0.2700 0.2700 0.2426 0.2293 0.1938 0.2097 0.1859 0.1729 0.1680 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.49211320 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399827.26119907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93343390 PAW double counting = 62106.87558441 -60486.08851808 entropy T*S EENTRO = 0.00339685 eigenvalues EBANDS = -2478.30511382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48597353 eV energy without entropy = -416.48937037 energy(sigma->0) = -416.48710581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12206 total energy-change (2. order) :-0.1131280E+00 (-0.8307835E-03) number of electron 674.0000015 magnetization 1.0789780 augmentation part 200.1391322 magnetization 1.1749429 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.055429 electrons x Angstroem Tr[quadrupol] -14406.070354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction 4.311617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11585E+00 rms(broyden)= 0.11585E+00 rms(prec ) = 0.12171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 20.9379 3.5166 3.5166 2.1596 2.1596 2.1207 1.8477 1.3943 1.0658 1.0658 0.9724 0.9724 0.7082 0.7082 0.6159 0.6159 0.5387 0.4720 0.4720 0.4927 0.4927 0.3913 0.3913 0.3773 0.1262 0.3122 0.2653 0.2653 0.2739 0.2739 0.2538 0.2294 0.2408 0.1938 0.1859 0.1729 0.1664 0.1678 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.96370775 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399804.30896457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68490443 PAW double counting = 62105.48299666 -60484.79090623 entropy T*S EENTRO = 0.00272846 eigenvalues EBANDS = -2504.49789712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59910155 eV energy without entropy = -416.60183000 energy(sigma->0) = -416.60001103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12797 total energy-change (2. order) :-0.1565801E+00 (-0.1229542E-02) number of electron 674.0000015 magnetization 1.5751081 augmentation part 200.1672781 magnetization 1.5827717 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.107802 electrons x Angstroem Tr[quadrupol] -14404.802349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000340 eV added-field ion interaction 5.490734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78375E-01 rms(broyden)= 0.78372E-01 rms(prec ) = 0.84362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 20.8571 3.4836 3.4836 2.4714 2.4714 2.3162 1.7191 1.4691 1.1245 1.1245 0.9737 0.9737 0.7423 0.7423 0.6170 0.6170 0.5682 0.5682 0.5650 0.4731 0.4731 0.3915 0.3915 0.4190 0.1262 0.3445 0.2655 0.2655 0.2935 0.2753 0.2753 0.2294 0.2489 0.2397 0.1938 0.1859 0.1729 0.1680 0.1669 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.14257415 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399773.38131330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36665792 PAW double counting = 62111.97178358 -60491.40686434 entropy T*S EENTRO = 0.00232135 eigenvalues EBANDS = -2536.31517010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75568165 eV energy without entropy = -416.75800301 energy(sigma->0) = -416.75645544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12639 total energy-change (2. order) :-0.1550886E+00 (-0.1163144E-02) number of electron 674.0000015 magnetization 1.5507313 augmentation part 200.1784878 magnetization 1.4026573 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.191903 electrons x Angstroem Tr[quadrupol] -14403.717602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001077 eV added-field ion interaction 10.919441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57471E-01 rms(broyden)= 0.57467E-01 rms(prec ) = 0.59473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 21.0442 3.4434 3.4434 2.7624 2.5332 2.5332 2.1017 1.4069 1.1327 1.1327 0.9755 0.9755 0.7503 0.7503 0.6178 0.6178 0.6473 0.6473 0.5551 0.4725 0.4725 0.3914 0.3914 0.4408 0.4058 0.1262 0.3105 0.2973 0.2656 0.2656 0.2721 0.2721 0.2294 0.2451 0.2388 0.1938 0.1859 0.1729 0.1680 0.1667 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.57054393 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399745.53612005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08440374 PAW double counting = 62124.45970325 -60503.97608707 entropy T*S EENTRO = 0.00236428 eigenvalues EBANDS = -2569.37990745 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91077028 eV energy without entropy = -416.91313456 energy(sigma->0) = -416.91155837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12421 total energy-change (2. order) :-0.1040591E+00 (-0.1114247E-02) number of electron 674.0000015 magnetization 1.0218376 augmentation part 200.1879772 magnetization 0.8298167 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.261324 electrons x Angstroem Tr[quadrupol] -14402.511917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001998 eV added-field ion interaction 14.089876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47440E-01 rms(broyden)= 0.47437E-01 rms(prec ) = 0.49620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 21.4522 4.1569 3.4358 3.4358 2.3785 2.3785 2.3186 1.1967 1.1574 1.1574 0.9755 0.9755 0.8111 0.8111 0.7217 0.7217 0.6176 0.6176 0.6181 0.4718 0.4718 0.4894 0.4894 0.3915 0.3915 0.1262 0.3575 0.3060 0.2653 0.2653 0.2794 0.2794 0.2683 0.2294 0.2449 0.2376 0.1938 0.1859 0.1729 0.1680 0.1667 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.74005887 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399717.31436062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84445234 PAW double counting = 62133.72238335 -60513.32636988 entropy T*S EENTRO = 0.00213923 eigenvalues EBANDS = -2600.54746177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01482939 eV energy without entropy = -417.01696863 energy(sigma->0) = -417.01554247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11968 total energy-change (2. order) :-0.7622328E-01 (-0.8452014E-03) number of electron 674.0000015 magnetization 0.7415754 augmentation part 200.2002257 magnetization 0.6313768 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.277758 electrons x Angstroem Tr[quadrupol] -14401.423646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002257 eV added-field ion interaction 9.174856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65880E-01 rms(broyden)= 0.65878E-01 rms(prec ) = 0.81928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3631 21.6297 5.2009 3.4389 3.4389 2.4293 2.4293 2.2803 1.1744 1.1744 1.2083 1.2083 0.9723 0.9723 0.7365 0.7365 0.6174 0.6174 0.6870 0.6870 0.4748 0.4748 0.4939 0.4939 0.3915 0.3915 0.1262 0.3600 0.3498 0.3017 0.2654 0.2654 0.2744 0.2744 0.2734 0.2294 0.2443 0.2376 0.1938 0.1859 0.1729 0.1680 0.1668 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.82477953 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399698.48681665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65973106 PAW double counting = 62136.35189823 -60516.05517083 entropy T*S EENTRO = 0.00189046 eigenvalues EBANDS = -2614.25169356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09105267 eV energy without entropy = -417.09294314 energy(sigma->0) = -417.09168283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11614 total energy-change (2. order) : 0.1431156E-01 (-0.6113865E-03) number of electron 674.0000015 magnetization 0.7125916 augmentation part 200.2049429 magnetization 0.6351146 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.278621 electrons x Angstroem Tr[quadrupol] -14400.653380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002271 eV added-field ion interaction 5.878159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74893E-01 rms(broyden)= 0.74892E-01 rms(prec ) = 0.98192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 21.6467 5.4777 3.4389 3.4389 2.4391 2.4391 2.2981 1.3061 1.3061 1.1926 1.1926 0.9717 0.9717 0.7546 0.7546 0.6176 0.6176 0.6808 0.6808 0.4771 0.4771 0.4627 0.4627 0.3912 0.3912 0.4511 0.4280 0.1262 0.3386 0.2996 0.2654 0.2654 0.2760 0.2760 0.2640 0.2294 0.2434 0.2373 0.1938 0.1859 0.1729 0.1680 0.1668 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.52806825 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399685.96126703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60609568 PAW double counting = 62140.30751315 -60520.05358316 entropy T*S EENTRO = 0.00179932 eigenvalues EBANDS = -2623.36969641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07674111 eV energy without entropy = -417.07854043 energy(sigma->0) = -417.07734088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10719 total energy-change (2. order) : 0.3082222E-02 (-0.1354158E-03) number of electron 674.0000015 magnetization -0.0623684 augmentation part 200.2001935 magnetization -0.1449825 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.281127 electrons x Angstroem Tr[quadrupol] -14400.563682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002312 eV added-field ion interaction 6.769815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50193E-01 rms(broyden)= 0.50193E-01 rms(prec ) = 0.61028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3565 21.9695 3.8469 3.2775 3.2775 2.6303 1.8601 1.8601 1.8773 0.9642 0.9642 0.8629 0.8629 0.7567 0.7567 0.6567 0.6567 0.5563 0.5563 0.5243 0.5243 0.4508 0.0967 0.3561 0.3561 0.3382 0.1660 0.1660 0.1676 0.1742 0.1941 0.1858 0.2562 0.2562 0.3030 0.2912 0.2831 0.2634 0.2354 0.2354 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.41968263 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399684.57567752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60953043 PAW double counting = 62142.45893932 -60522.17740085 entropy T*S EENTRO = 0.00196590 eigenvalues EBANDS = -2625.67502789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07365889 eV energy without entropy = -417.07562479 energy(sigma->0) = -417.07431419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12709 total energy-change (2. order) :-0.8259172E-01 (-0.5781779E-03) number of electron 674.0000015 magnetization 0.0350166 augmentation part 200.1797610 magnetization 0.1270452 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.229476 electrons x Angstroem Tr[quadrupol] -14401.143248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001541 eV added-field ion interaction 4.841340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34170E-01 rms(broyden)= 0.34166E-01 rms(prec ) = 0.35416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3470 21.8963 4.2227 3.2427 3.2427 2.7504 1.9240 1.9240 1.8715 0.9642 0.9642 0.8980 0.8980 0.7669 0.7669 0.6909 0.6909 0.5673 0.5673 0.5043 0.5043 0.0844 0.4555 0.4016 0.3448 0.3448 0.3370 0.1655 0.1655 0.1675 0.1734 0.1855 0.1940 0.2588 0.2588 0.2938 0.2823 0.2823 0.2567 0.2339 0.2362 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.49197954 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399701.86541575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61651765 PAW double counting = 62129.97086978 -60509.52731624 entropy T*S EENTRO = 0.00232663 eigenvalues EBANDS = -2606.70954130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15625061 eV energy without entropy = -417.15857724 energy(sigma->0) = -417.15702615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11555 total energy-change (2. order) :-0.9160590E-01 (-0.2801837E-03) number of electron 674.0000015 magnetization 0.3784613 augmentation part 200.1726570 magnetization 0.4386849 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.223777 electrons x Angstroem Tr[quadrupol] -14400.887014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001465 eV added-field ion interaction 4.053422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20749E-01 rms(broyden)= 0.20748E-01 rms(prec ) = 0.21297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 21.5751 5.4924 3.2249 3.2249 2.5039 2.1184 2.1184 1.5992 0.9744 0.9744 1.1204 1.1204 0.8488 0.8488 0.6883 0.6883 0.5931 0.5931 0.5223 0.5223 0.5192 0.4730 0.0903 0.3573 0.3573 0.3445 0.3229 0.1656 0.1656 0.1675 0.1740 0.1855 0.1940 0.2563 0.2563 0.2954 0.2804 0.2328 0.2369 0.2451 0.2518 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.70413761 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399699.04872138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52941855 PAW double counting = 62133.43614077 -60512.97480766 entropy T*S EENTRO = 0.00217607 eigenvalues EBANDS = -2608.76052955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24785651 eV energy without entropy = -417.25003258 energy(sigma->0) = -417.24858186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12160 total energy-change (2. order) :-0.5244224E-01 (-0.4283365E-03) number of electron 674.0000015 magnetization 0.2105095 augmentation part 200.1657536 magnetization 0.1786583 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.213451 electrons x Angstroem Tr[quadrupol] -14400.667573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001333 eV added-field ion interaction 3.866382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20888E-01 rms(broyden)= 0.20888E-01 rms(prec ) = 0.21773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 21.6987 6.8006 3.2256 3.2256 2.6566 2.2472 2.2472 1.5586 1.5586 0.9774 0.9774 0.8316 0.8316 0.8162 0.8162 0.6815 0.6815 0.5780 0.5780 0.5072 0.5072 0.4694 0.0925 0.4025 0.3572 0.3572 0.3427 0.1654 0.1654 0.1674 0.1737 0.1855 0.1940 0.2567 0.2567 0.3059 0.2967 0.2794 0.2738 0.2349 0.2367 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.51722900 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399696.45943254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48805606 PAW double counting = 62137.53272320 -60517.04546727 entropy T*S EENTRO = 0.00207282 eigenvalues EBANDS = -2611.19980910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30029874 eV energy without entropy = -417.30237157 energy(sigma->0) = -417.30098969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11231 total energy-change (2. order) :-0.3931883E-01 (-0.1543941E-03) number of electron 674.0000015 magnetization -0.0375811 augmentation part 200.1671752 magnetization -0.0514259 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.208192 electrons x Angstroem Tr[quadrupol] -14400.586099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001268 eV added-field ion interaction 3.771128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16786E-01 rms(broyden)= 0.16786E-01 rms(prec ) = 0.19040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 22.1464 7.4004 3.2517 3.2517 2.8780 2.3080 2.3080 1.5926 1.5926 0.9722 0.9722 0.9250 0.9250 0.7917 0.7917 0.6993 0.6993 0.5926 0.5926 0.5460 0.4872 0.4872 0.4713 0.0892 0.3991 0.3593 0.3593 0.3478 0.1658 0.1658 0.1675 0.1744 0.1854 0.1939 0.2539 0.2539 0.2881 0.2930 0.3113 0.2688 0.2373 0.2373 0.2443 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.42203992 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399694.89950549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44894456 PAW double counting = 62134.60509425 -60514.09502315 entropy T*S EENTRO = 0.00213475 eigenvalues EBANDS = -2612.68763150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33961758 eV energy without entropy = -417.34175233 energy(sigma->0) = -417.34032916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10762 total energy-change (2. order) :-0.3959345E-01 (-0.5351762E-04) number of electron 674.0000015 magnetization -0.0896849 augmentation part 200.1701199 magnetization -0.0590462 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.195382 electrons x Angstroem Tr[quadrupol] -14401.019129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001117 eV added-field ion interaction 12.866224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99988E-02 rms(broyden)= 0.99981E-02 rms(prec ) = 0.10781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 14.5972 7.3259 3.2566 3.2566 2.4823 1.9582 1.9582 1.3491 1.3491 0.9181 0.9181 0.9295 0.7011 0.7011 0.7076 0.5990 0.5990 0.5725 0.4925 0.0911 0.4392 0.4392 0.4158 0.4070 0.3518 0.3298 0.1651 0.1665 0.1665 0.1754 0.1847 0.2996 0.2947 0.2864 0.2690 0.2233 0.2233 0.2371 0.2443 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.51728756 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399694.58429955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40890627 PAW double counting = 62132.67197166 -60512.16407043 entropy T*S EENTRO = 0.00222058 eigenvalues EBANDS = -2622.09555621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37921103 eV energy without entropy = -417.38143161 energy(sigma->0) = -417.37995122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11102 total energy-change (2. order) :-0.4521487E-01 (-0.4736568E-04) number of electron 674.0000015 magnetization 0.0201479 augmentation part 200.1705965 magnetization 0.0538196 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.180968 electrons x Angstroem Tr[quadrupol] -14401.182778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000958 eV added-field ion interaction 16.236575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14100E-01 rms(broyden)= 0.14100E-01 rms(prec ) = 0.18507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2714 14.5529 8.1642 3.2878 3.2878 2.4677 2.0235 2.0235 1.3467 1.3467 0.9441 0.9441 1.1099 0.8547 0.7254 0.7254 0.6510 0.5625 0.5625 0.5631 0.0889 0.4438 0.4438 0.4035 0.4035 0.3702 0.3446 0.1658 0.1658 0.1666 0.1749 0.1849 0.2233 0.2233 0.3126 0.2972 0.2935 0.2835 0.2683 0.2372 0.2440 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.88779672 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399694.55026942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36636334 PAW double counting = 62133.91814522 -60513.42452954 entropy T*S EENTRO = 0.00215307 eigenvalues EBANDS = -2625.48841437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42442589 eV energy without entropy = -417.42657896 energy(sigma->0) = -417.42514358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11191 total energy-change (2. order) :-0.3232380E-01 (-0.3273281E-04) number of electron 674.0000015 magnetization 0.0309625 augmentation part 200.1706686 magnetization 0.0333714 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.174544 electrons x Angstroem Tr[quadrupol] -14401.245131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000891 eV added-field ion interaction 17.222487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64651E-02 rms(broyden)= 0.64647E-02 rms(prec ) = 0.80163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 15.1536 8.5602 3.2717 3.2717 2.5176 2.0465 2.0465 1.6719 1.3252 1.3252 0.9451 0.9451 0.8560 0.7096 0.7096 0.6638 0.5715 0.5715 0.5719 0.5154 0.4544 0.4544 0.0834 0.4255 0.3838 0.3497 0.1649 0.1672 0.1672 0.1751 0.1848 0.3260 0.3073 0.2210 0.2903 0.2894 0.2676 0.2785 0.2314 0.2388 0.2464 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.87377582 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399694.96611180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33891964 PAW double counting = 62135.53117391 -60515.04582248 entropy T*S EENTRO = 0.00216702 eigenvalues EBANDS = -2626.05518088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45674970 eV energy without entropy = -417.45891672 energy(sigma->0) = -417.45747204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9278 total energy-change (2. order) :-0.8583444E-02 (-0.8486691E-05) number of electron 674.0000015 magnetization 0.0359027 augmentation part 200.1716381 magnetization 0.0321809 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.171456 electrons x Angstroem Tr[quadrupol] -14401.275895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000860 eV added-field ion interaction 17.429396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49632E-02 rms(broyden)= 0.49628E-02 rms(prec ) = 0.55073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 15.2337 9.1116 3.2764 3.2764 2.5036 2.1650 2.1650 1.8055 1.3300 1.3300 0.9465 0.9465 0.8562 0.7196 0.7196 0.6209 0.6209 0.6459 0.6459 0.5840 0.0708 0.4592 0.4592 0.4273 0.3774 0.3491 0.3344 0.3344 0.1645 0.1676 0.1676 0.1748 0.1845 0.2972 0.2926 0.2899 0.2214 0.2683 0.2307 0.2560 0.2380 0.2464 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.08071663 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399695.33955610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33141170 PAW double counting = 62135.45832022 -60514.97759284 entropy T*S EENTRO = 0.00219723 eigenvalues EBANDS = -2625.88515905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46533314 eV energy without entropy = -417.46753037 energy(sigma->0) = -417.46606555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8180 total energy-change (2. order) :-0.2929448E-02 (-0.4322357E-05) number of electron 674.0000015 magnetization 0.0510218 augmentation part 200.1722900 magnetization 0.0444047 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.169049 electrons x Angstroem Tr[quadrupol] -14401.283397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000836 eV added-field ion interaction 17.184703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49829E-02 rms(broyden)= 0.49827E-02 rms(prec ) = 0.61647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3088 15.4194 9.9130 3.2423 3.2423 2.4393 2.2036 2.2036 1.7336 1.3390 1.3390 0.9411 0.9411 1.0224 1.0224 0.6812 0.6812 0.6870 0.6180 0.6180 0.5454 0.5454 0.0613 0.4906 0.4514 0.4029 0.3800 0.3534 0.3465 0.1643 0.1677 0.1677 0.1754 0.1845 0.3119 0.2941 0.2941 0.2203 0.2298 0.2669 0.2722 0.2377 0.2451 0.2451 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.83604747 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399695.75744556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33009655 PAW double counting = 62134.77865005 -60514.29935355 entropy T*S EENTRO = 0.00220511 eigenvalues EBANDS = -2625.22279176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46826259 eV energy without entropy = -417.47046770 energy(sigma->0) = -417.46899763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7130 total energy-change (2. order) :-0.9921931E-03 (-0.1992070E-05) number of electron 674.0000015 magnetization 0.0403431 augmentation part 200.1721292 magnetization 0.0302807 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.167493 electrons x Angstroem Tr[quadrupol] -14401.277582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000821 eV added-field ion interaction 17.026556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36109E-02 rms(broyden)= 0.36108E-02 rms(prec ) = 0.39533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 12.0551 9.6581 2.6860 2.6860 2.2396 2.2396 1.8433 1.6029 0.9915 0.9915 1.1597 1.1597 0.7430 0.6635 0.6635 0.6534 0.6534 0.5884 0.5143 0.5143 0.0578 0.3819 0.3819 0.3871 0.3557 0.3557 0.1844 0.1756 0.1644 0.1671 0.1671 0.3058 0.2956 0.2907 0.2728 0.2666 0.2365 0.2472 0.2452 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.67791524 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399695.93077423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33144300 PAW double counting = 62134.31743176 -60513.83614342 entropy T*S EENTRO = 0.00220186 eigenvalues EBANDS = -2624.89565807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46925478 eV energy without entropy = -417.47145664 energy(sigma->0) = -417.46998873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8541 total energy-change (2. order) : 0.4329002E-03 (-0.1087375E-04) number of electron 674.0000015 magnetization -0.0057592 augmentation part 200.1722961 magnetization -0.0112663 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.165225 electrons x Angstroem Tr[quadrupol] -14401.318561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000799 eV added-field ion interaction 16.796004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23567E-02 rms(broyden)= 0.23560E-02 rms(prec ) = 0.28261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3061 15.2859 9.9408 2.5944 2.5944 2.2644 2.2644 1.8828 1.5707 0.9657 0.9657 1.1723 1.1723 0.8854 0.7027 0.7027 0.6853 0.6081 0.6081 0.5341 0.5341 0.0569 0.4621 0.3921 0.3921 0.3716 0.3716 0.1842 0.1755 0.1643 0.1669 0.1669 0.3224 0.3011 0.2897 0.2897 0.2712 0.2666 0.2365 0.2424 0.2472 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.44738571 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399697.16323899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34322654 PAW double counting = 62133.49989397 -60513.01705015 entropy T*S EENTRO = 0.00219768 eigenvalues EBANDS = -2623.44556574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46882188 eV energy without entropy = -417.47101957 energy(sigma->0) = -417.46955444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7147 total energy-change (2. order) :-0.1524502E-02 (-0.2162850E-05) number of electron 674.0000015 magnetization 0.0146707 augmentation part 200.1736257 magnetization 0.0176136 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.166605 electrons x Angstroem Tr[quadrupol] -14401.275693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000812 eV added-field ion interaction 16.439151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19122E-02 rms(broyden)= 0.19118E-02 rms(prec ) = 0.23467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3097 15.3039 10.0481 2.7995 2.7995 2.2618 2.0582 2.0582 1.8353 1.4425 0.9438 0.9438 1.0662 0.9146 0.7112 0.7112 0.6717 0.6717 0.6592 0.6039 0.0559 0.4980 0.4980 0.3951 0.3951 0.3720 0.3644 0.3644 0.1842 0.1753 0.1644 0.1670 0.1670 0.3132 0.2985 0.2985 0.2832 0.2711 0.2663 0.2365 0.2459 0.2459 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.09051967 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399696.50584557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33844298 PAW double counting = 62133.34188473 -60512.86117792 entropy T*S EENTRO = 0.00222306 eigenvalues EBANDS = -2623.74072242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47034638 eV energy without entropy = -417.47256945 energy(sigma->0) = -417.47108740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6691 total energy-change (2. order) :-0.3338694E-03 (-0.1079674E-05) number of electron 674.0000015 magnetization 0.0135537 augmentation part 200.1738334 magnetization 0.0115024 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.167698 electrons x Angstroem Tr[quadrupol] -14401.247664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000823 eV added-field ion interaction 16.547030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12254E-02 rms(broyden)= 0.12251E-02 rms(prec ) = 0.13441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3042 15.4269 10.1046 2.7997 2.7997 2.3707 2.1510 2.1510 1.8798 1.4648 0.9589 0.9589 0.9983 0.9032 0.9032 0.7079 0.7079 0.7010 0.6023 0.6023 0.0556 0.4962 0.4962 0.4011 0.4011 0.3908 0.3659 0.3659 0.3702 0.1840 0.1754 0.1644 0.1671 0.1671 0.3116 0.2948 0.2948 0.2806 0.2707 0.2652 0.2365 0.2424 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.19838724 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399696.00824737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33744757 PAW double counting = 62133.55419398 -60513.07321580 entropy T*S EENTRO = 0.00220993 eigenvalues EBANDS = -2624.34578490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47068025 eV energy without entropy = -417.47289018 energy(sigma->0) = -417.47141690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6430 total energy-change (2. order) :-0.2250425E-03 (-0.5322985E-06) number of electron 674.0000015 magnetization 0.0152499 augmentation part 200.1737458 magnetization 0.0129971 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.168815 electrons x Angstroem Tr[quadrupol] -14401.206105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000834 eV added-field ion interaction 16.153514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13570E-02 rms(broyden)= 0.13568E-02 rms(prec ) = 0.16185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 15.3939 10.1513 2.7876 2.7876 2.3711 2.2449 2.2449 1.8366 1.5068 1.0102 1.0102 1.0330 1.0330 0.9638 0.7378 0.7112 0.7112 0.6260 0.5816 0.5816 0.5175 0.5175 0.0549 0.4040 0.4040 0.3710 0.3710 0.3707 0.1839 0.1753 0.1644 0.1671 0.1671 0.3112 0.2994 0.2939 0.2820 0.2654 0.2706 0.2706 0.2364 0.2464 0.2445 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.80486097 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399695.73983023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33725537 PAW double counting = 62133.62693106 -60513.14471414 entropy T*S EENTRO = 0.00221718 eigenvalues EBANDS = -2624.22195460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47090530 eV energy without entropy = -417.47312247 energy(sigma->0) = -417.47164435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5868 total energy-change (2. order) :-0.9938507E-04 (-0.3142633E-06) number of electron 674.0000015 magnetization -0.0133176 augmentation part 200.1732872 magnetization -0.0162140 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.169395 electrons x Angstroem Tr[quadrupol] -14401.202287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000839 eV added-field ion interaction 16.209089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95197E-03 rms(broyden)= 0.95164E-03 rms(prec ) = 0.10373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 11.8568 4.8215 2.1798 2.1798 2.3425 2.3425 1.8026 1.8026 1.3435 1.2356 1.2356 0.7345 0.7345 0.9297 0.7193 0.6622 0.6622 0.6217 0.6217 0.0502 0.5102 0.4603 0.3918 0.3718 0.3718 0.3361 0.1747 0.1642 0.1674 0.1662 0.3003 0.2974 0.2867 0.2783 0.2683 0.2297 0.2365 0.2393 0.2502 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.86042998 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399695.72998868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33796191 PAW double counting = 62133.97836384 -60513.49599978 entropy T*S EENTRO = 0.00220142 eigenvalues EBANDS = -2624.28830246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47100468 eV energy without entropy = -417.47320610 energy(sigma->0) = -417.47173849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6709 total energy-change (2. order) :-0.1830289E-03 (-0.7109027E-06) number of electron 674.0000015 magnetization 0.0133387 augmentation part 200.1735862 magnetization 0.0161117 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.169682 electrons x Angstroem Tr[quadrupol] -14401.176856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction 15.730241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81506E-03 rms(broyden)= 0.81467E-03 rms(prec ) = 0.88940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1486 11.7368 6.3123 3.1494 2.4019 1.7803 1.7803 1.8431 1.8431 1.8429 1.3657 1.1198 0.7404 0.7404 0.8493 0.8196 0.6500 0.6500 0.6678 0.0502 0.5692 0.5692 0.4615 0.3928 0.3928 0.3740 0.3740 0.1747 0.1643 0.1669 0.1663 0.3288 0.2157 0.3035 0.2998 0.2849 0.2760 0.2683 0.2356 0.2495 0.2400 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.38157871 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399695.70331221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33750928 PAW double counting = 62133.72793046 -60513.24567032 entropy T*S EENTRO = 0.00221679 eigenvalues EBANDS = -2623.83576950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47118771 eV energy without entropy = -417.47340450 energy(sigma->0) = -417.47192664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6357 total energy-change (2. order) :-0.2173668E-04 (-0.3968874E-06) number of electron 674.0000015 magnetization 0.0093687 augmentation part 200.1732239 magnetization 0.0063276 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.169868 electrons x Angstroem Tr[quadrupol] -14401.147251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000844 eV added-field ion interaction 15.240714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64827E-03 rms(broyden)= 0.64782E-03 rms(prec ) = 0.66595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 11.7602 6.4781 3.3151 2.4254 1.8075 1.8075 2.0433 2.0433 1.7427 1.3647 1.1155 0.7340 0.7340 0.9087 0.7838 0.7838 0.0500 0.6375 0.6375 0.6005 0.6005 0.4853 0.4853 0.1748 0.1644 0.1669 0.1663 0.3895 0.3667 0.3667 0.3646 0.2119 0.3084 0.3084 0.3021 0.2883 0.2756 0.2681 0.2356 0.2495 0.2402 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.89205046 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399695.79483784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33888111 PAW double counting = 62133.92430149 -60513.44215656 entropy T*S EENTRO = 0.00220889 eigenvalues EBANDS = -2623.25598609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47120945 eV energy without entropy = -417.47341834 energy(sigma->0) = -417.47194574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) :-0.5632842E-04 (-0.8905907E-07) number of electron 674.0000015 magnetization 0.0030527 augmentation part 200.1732575 magnetization 0.0008986 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.169638 electrons x Angstroem Tr[quadrupol] -14401.147471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction 15.220012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51156E-03 rms(broyden)= 0.51101E-03 rms(prec ) = 0.56346E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1560 11.7925 6.4726 3.4675 2.5072 1.8719 1.8719 2.0602 2.0602 1.7205 1.3662 1.1253 1.1253 0.7449 0.7449 0.8423 0.8423 0.0469 0.6487 0.6487 0.6505 0.6233 0.5039 0.5039 0.4331 0.1746 0.1644 0.1669 0.1664 0.3862 0.3508 0.3508 0.3470 0.2104 0.3122 0.3053 0.3015 0.2858 0.2754 0.2684 0.2495 0.2353 0.2387 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.87135028 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399695.84236650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33910141 PAW double counting = 62133.84428495 -60513.36243531 entropy T*S EENTRO = 0.00220900 eigenvalues EBANDS = -2623.18773870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47126577 eV energy without entropy = -417.47347478 energy(sigma->0) = -417.47200211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3855 total energy-change (2. order) :-0.5034415E-04 (-0.1020591E-06) number of electron 674.0000015 magnetization 0.0028956 augmentation part 200.1733309 magnetization 0.0021931 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.169624 electrons x Angstroem Tr[quadrupol] -14401.122073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction 14.712643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24649E-03 rms(broyden)= 0.24534E-03 rms(prec ) = 0.28223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 11.7865 6.7283 3.5881 2.4545 1.9691 1.9691 1.9450 1.9450 1.8191 1.4530 1.2227 1.2227 0.7433 0.7433 0.8605 0.8605 0.7256 0.0479 0.6527 0.6527 0.6088 0.5042 0.5042 0.4893 0.1746 0.1643 0.1668 0.1665 0.3964 0.3875 0.2126 0.3546 0.3309 0.3309 0.3094 0.3094 0.3024 0.2907 0.2755 0.2684 0.2352 0.2495 0.2394 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.36398194 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399695.86774296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33909213 PAW double counting = 62133.76511976 -60513.28374089 entropy T*S EENTRO = 0.00220816 eigenvalues EBANDS = -2622.65456335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47131612 eV energy without entropy = -417.47352428 energy(sigma->0) = -417.47205217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3288 total energy-change (2. order) :-0.1679153E-04 (-0.5212498E-07) number of electron 674.0000015 magnetization 0.0022577 augmentation part 200.1733702 magnetization 0.0015974 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.170641 electrons x Angstroem Tr[quadrupol] -14400.788663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000852 eV added-field ion interaction 8.182218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72537E-03 rms(broyden)= 0.72494E-03 rms(prec ) = 0.10353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2048 11.8760 8.5448 3.2356 2.5216 1.9217 1.8337 1.5944 1.2957 1.1372 1.1372 0.9737 0.9737 0.8883 0.8883 0.9177 0.6729 0.0312 0.6331 0.5780 0.5317 0.5317 0.4494 0.4494 0.3868 0.3727 0.3567 0.1737 0.1647 0.1661 0.3229 0.3035 0.2995 0.2995 0.2746 0.2746 0.2220 0.2324 0.2324 0.2447 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.83354656 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399695.89457611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33918952 PAW double counting = 62133.74089791 -60513.25975972 entropy T*S EENTRO = 0.00221179 eigenvalues EBANDS = -2616.09717194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47133291 eV energy without entropy = -417.47354470 energy(sigma->0) = -417.47207017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2662 total energy-change (2. order) :-0.4468748E-06 (-0.1764422E-07) number of electron 674.0000015 magnetization 0.0022577 augmentation part 200.1733702 magnetization 0.0015974 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.169837 electrons x Angstroem Tr[quadrupol] -14400.941736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000844 eV added-field ion interaction 11.184069 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.83540575 Ewald energy TEWEN = 349854.91369577 -Hartree energ DENC = -399695.90371707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33922593 PAW double counting = 62133.72984659 -60513.24884114 entropy T*S EENTRO = 0.00220808 eigenvalues EBANDS = -2619.08979058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47133336 eV energy without entropy = -417.47354144 energy(sigma->0) = -417.47206938 -------------------------------------------------------------------------------------------------------- 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 -73.9905 2 -73.9892 3 -73.9916 4 -73.9864 5 -73.9850 6 -73.9690 7 -73.9868 8 -73.9847 9 -73.9703 10 -73.9852 11 -73.9870 12 -73.9864 13 -73.9697 14 -73.9844 15 -73.9846 16 -73.9682 17 -74.4982 18 -74.4910 19 -74.4998 20 -74.4844 21 -74.4965 22 -74.4853 23 -74.4923 24 -74.4630 25 -74.4971 26 -74.5002 27 -74.4856 28 -74.4693 29 -74.5118 30 -74.5061 31 -74.4650 32 -74.5070 33 -74.4712 34 -74.4627 35 -74.4840 36 -74.4734 37 -74.4704 38 -74.4762 39 -74.4766 40 -74.4703 41 -74.4709 42 -74.4803 43 -74.4772 44 -74.4760 45 -74.4740 46 -74.4799 47 -74.4760 48 -74.4677 49 -74.0150 50 -73.9456 51 -74.2842 52 -73.9533 53 -73.9479 54 -73.9685 55 -73.9428 56 -73.9836 57 -73.9472 58 -73.9485 59 -73.9641 60 -73.9778 61 -73.9777 62 -73.9614 63 -73.9849 64 -73.9771 65 -41.4113 66 -41.1778 67 -40.0054 68 -40.7820 69 -78.0375 70 -77.2956 71 -75.8280 72 -76.1047 73 -94.2599 E-fermi : -0.3063 XC(G=0): -5.1709 alpha+bet : -5.3672 Fermi energy: -0.3063320165 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1164 1.00000 2 -22.5025 1.00000 3 -21.6344 1.00000 4 -20.4816 1.00000 5 -10.3271 1.00000 6 -10.0668 1.00000 7 -9.9294 1.00000 8 -9.6611 1.00000 9 -8.5742 1.00000 10 -8.0994 1.00000 11 -8.0937 1.00000 12 -8.0933 1.00000 13 -8.0904 1.00000 14 -8.0834 1.00000 15 -8.0830 1.00000 16 -7.6966 1.00000 17 -7.4439 1.00000 18 -7.3989 1.00000 19 -7.1841 1.00000 20 -7.1594 1.00000 21 -7.1552 1.00000 22 -7.0927 1.00000 23 -7.0167 1.00000 24 -7.0132 1.00000 25 -7.0124 1.00000 26 -7.0045 1.00000 27 -7.0020 1.00000 28 -7.0005 1.00000 29 -6.9991 1.00000 30 -6.9974 1.00000 31 -6.8276 1.00000 32 -6.5548 1.00000 33 -6.5511 1.00000 34 -6.5442 1.00000 35 -6.2650 1.00000 36 -6.2542 1.00000 37 -6.2535 1.00000 38 -6.2497 1.00000 39 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.66413 E6 (eV) : -19.9001 E8 (eV) : -17.7641 % 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 385452.55219384688.99083************ -204.48243 335.69730 153.92144 Hartree395603.06616395007.55040************ -77.20140 223.16514 185.67337 E(xc) -2991.44948 -2992.19249 -3010.90904 -0.50835 0.41199 -0.19513 Local ************************799023.50599 253.69666 -551.13464 -350.15248 n-local 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-.204E+01 -.465E-04 -.262E-03 0.510E-02 ----------------------------------------------------------------------------------------------- -.147E+02 0.427E+01 0.341E+02 0.185E-12 0.227E-12 -.150E-10 0.147E+02 -.426E+01 -.330E+02 -.131E-03 -.117E-02 -.110E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08668 6.40126 29.04651 -0.006777 0.006467 -0.157615 9.70100 8.80130 29.04642 -0.001347 -0.003458 -0.160064 8.31534 6.40127 29.04655 0.004564 0.006787 -0.156229 6.92925 8.80156 29.04550 -0.002305 0.003892 -0.185766 12.47248 4.00056 29.04680 -0.007481 -0.002286 -0.148089 11.08627 1.60011 29.04552 -0.016469 -0.003455 -0.184289 9.70098 4.00059 29.04558 -0.001726 -0.002027 -0.183319 2.77145 1.60028 29.04668 -0.007636 0.001080 -0.151869 15.24441 8.80210 29.04574 -0.002563 0.017737 -0.178541 13.85847 6.40149 29.04676 -0.004499 0.011401 -0.148872 12.47279 8.80158 29.04567 0.000396 0.004479 -0.180479 5.54349 6.40144 29.04676 0.000670 0.010643 -0.149088 8.31570 1.60007 29.04555 0.013078 -0.004629 -0.183726 6.92961 4.00065 29.04672 0.007114 0.000109 -0.150494 5.54368 1.60010 29.04674 0.005193 -0.004028 -0.149722 4.15749 4.00073 29.04619 -0.003381 0.002045 -0.164585 12.47257 7.20036 2.26786 -0.003410 -0.020920 0.119212 11.08732 4.80095 2.26765 0.012577 0.004207 0.113385 9.70109 7.20084 2.26927 0.002754 -0.007920 0.157683 2.77307 4.79945 2.27147 0.036070 -0.034031 0.215744 11.08634 9.60130 2.26771 -0.013529 -0.006001 0.115025 4.15694 2.40169 2.27089 -0.015608 0.033520 0.200019 8.31572 9.60152 2.26734 0.015624 0.000128 0.104770 1.38839 2.40157 2.26958 0.068488 0.031767 0.164744 8.31536 4.80113 2.26732 0.005734 0.008764 0.104721 6.92971 7.20103 2.26753 0.011145 -0.003155 0.111123 5.54187 4.79976 2.27014 -0.039692 -0.026079 0.179913 4.15749 7.19887 2.26851 -0.001208 -0.060858 0.136821 9.70166 2.39953 2.26754 0.018104 -0.021097 0.110626 8.31561 0.00029 2.26755 0.011971 0.007266 0.110532 6.92741 2.40100 2.26831 -0.049640 0.017042 0.130903 11.08688 0.00041 2.26714 0.001895 0.010563 0.099333 5.53374 3.19809 4.53634 0.002524 0.002686 0.029005 4.15979 5.58854 4.54236 0.002655 0.000823 0.036355 2.78471 3.20183 4.55080 -0.001361 -0.000851 0.032455 12.47329 5.59671 4.52441 0.001008 -0.002556 0.041897 6.93541 0.79642 4.51767 -0.000120 0.004812 0.038157 11.09138 7.99616 4.52180 0.005456 0.005841 0.031923 4.15890 0.79101 4.52193 0.000588 0.005720 0.042566 13.86385 7.99713 4.51673 0.001775 0.000924 0.037852 9.70257 5.59298 4.52523 0.000185 -0.008088 0.031493 8.32171 3.18909 4.51139 -0.004324 -0.000968 0.037220 6.93386 5.60007 4.51810 -0.002428 -0.005488 0.039229 11.09180 3.19299 4.51754 -0.001895 -0.002216 0.041309 8.31555 7.99594 4.52320 -0.007128 0.004845 0.032425 1.38572 0.79732 4.51691 -0.001285 0.002413 0.036434 5.54187 7.99998 4.51445 -0.002541 -0.000383 0.038365 9.70361 0.79456 4.52798 0.001889 0.003680 0.029881 6.95711 3.98612 6.78131 -0.008755 0.007789 0.011883 5.55636 1.56535 6.81356 -0.006186 0.013175 0.004634 4.15944 3.98147 6.88278 0.002057 -0.002130 -0.097297 8.32285 1.58486 6.83369 0.000232 0.003179 -0.005674 5.55890 6.40840 6.81168 -0.006048 -0.018989 0.011263 15.24831 8.79120 6.82669 0.002682 0.006116 -0.013860 13.85120 6.40472 6.81990 0.005985 -0.009835 -0.003922 12.47859 8.78770 6.82389 -0.003099 0.000123 -0.014977 2.76618 1.56650 6.81626 0.007213 0.013484 0.003047 12.45469 3.99071 6.82014 0.013079 -0.001765 -0.004375 11.08901 1.58729 6.82643 -0.006228 -0.003322 -0.008256 9.70830 3.98800 6.82867 -0.005560 0.002831 -0.010201 9.70505 8.78236 6.82509 -0.004408 0.000903 -0.013843 8.32317 6.39082 6.83756 -0.005615 -0.006012 0.006315 6.93281 8.78811 6.82316 0.001156 -0.002021 -0.015936 11.08679 6.39075 6.82761 -0.001652 -0.000880 -0.014230 7.22457 3.38544 9.60559 0.129705 -0.105048 -0.066693 7.22286 4.89716 9.24221 0.185249 0.217307 -0.367600 5.17975 4.14123 9.38794 -0.197835 0.000974 -0.121297 3.78686 4.90896 9.32149 -0.042849 0.019500 0.036309 6.76537 4.22915 9.80088 -0.507565 -0.059010 -1.299300 4.21302 4.05279 9.11838 -0.087077 -0.025015 0.064137 8.48202 4.47441 11.73902 0.326101 0.446173 0.211947 6.44499 5.71534 12.49511 -0.176249 1.198732 -0.049550 7.04901 4.53285 11.95486 0.352563 -1.685410 1.639106 ----------------------------------------------------------------------------------- total drift: 0.001242 0.000797 -0.008994 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1354596924 eV energy without entropy= -455.1376677722 energy(sigma->0) = -455.13619572 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.216 7.204 7.796 5 0.376 0.216 7.203 7.796 6 0.376 0.216 7.205 7.797 7 0.376 0.216 7.204 7.796 8 0.376 0.216 7.204 7.796 9 0.376 0.216 7.205 7.797 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.203 7.796 13 0.376 0.216 7.205 7.797 14 0.376 0.216 7.203 7.796 15 0.376 0.216 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 7.841 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 7.839 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.842 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.198 7.842 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.201 7.842 29 0.367 0.277 7.196 7.840 30 0.367 0.276 7.197 7.840 31 0.366 0.275 7.202 7.843 32 0.367 0.277 7.197 7.840 33 0.366 0.274 7.197 7.837 34 0.365 0.272 7.197 7.834 35 0.366 0.273 7.194 7.833 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.273 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 7.199 7.839 43 0.366 0.274 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 0.274 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.379 0.224 7.215 7.817 50 0.375 0.214 7.210 7.799 51 0.354 0.239 7.168 7.761 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 7.209 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.204 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.201 7.792 65 1.151 0.616 0.352 2.119 66 1.147 0.631 0.349 2.127 67 1.134 0.715 0.333 2.182 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 0.626 0.000 0.780 72 0.155 0.626 0.000 0.781 73 0.524 0.696 0.119 1.338 -------------------------------------------------- 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): 6551.392 User time (sec): 5182.466 System time (sec): 1368.926 Elapsed time (sec): 6563.976 Maximum memory used (kb): 223552. Average memory used (kb): N/A Minor page faults: 151500 Major page faults: 0 Voluntary context switches: 4058