vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 20:25:29 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 2.77 18 2.77 19 2.77 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 2.77 21 2.77 19 2.77 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.77 26 2.77 19 2.77 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 32 2.77 23 2.77 26 2.77 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.77 24 2.77 20 2.77 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 2.77 32 2.77 24 2.77 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 2.77 18 2.77 29 2.77 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.77 22 2.77 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.77 30 2.77 28 2.77 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 28 2.77 17 2.77 20 2.77 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 2.77 21 2.77 17 2.77 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77 27 2.77 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.77 30 2.77 31 2.77 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77 27 2.77 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 2.77 21 2.77 22 2.77 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.77 22 2.77 20 2.77 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 1 2.77 10 2.77 11 2.77 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77 20 2.77 5 2.77 1 2.77 7 2.77 19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 41 2.77 3 2.77 1 2.77 2 2.77 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77 5 2.77 10 2.77 34 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.77 11 2.77 22 0.250 0.250 0.078- 20 2.77 24 2.77 27 2.77 39 2.77 31 2.77 23 2.77 21 2.77 33 2.77 16 2.77 8 2.77 15 2.77 35 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.77 8 2.77 4 2.77 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 2.77 5 2.77 6 2.77 35 2.80 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 2.77 3 2.77 7 2.77 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.77 12 2.77 4 2.77 27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77 14 2.77 12 2.77 34 2.78 33 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.77 12 2.77 9 2.77 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.77 13 2.77 7 2.77 48 2.77 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 2.77 13 2.77 11 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.77 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.77 6 2.77 4 2.77 33 0.333 0.333 0.156- 35 2.75 34 2.76 39 2.77 22 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 47 2.78 20 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 24 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 44 2.77 19 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.77 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78 49 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 2.77 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 40 2.77 46 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.65 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18 66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.65 67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63 69 0.391 0.441 0.339- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.285 0.593 0.430- 73 0.398 0.476 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 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) 0.666663900 0.666674070 0.999955630 0.416669850 0.916667920 0.999955210 0.416670130 0.666673910 0.999956120 0.166667620 0.916672150 0.999949190 0.916664100 0.416667350 0.999956340 0.916658530 0.166664380 0.999948570 0.666668740 0.416669030 0.999949510 0.166664630 0.166668390 0.999955980 0.916660220 0.916686000 0.999950220 0.916661160 0.666681340 0.999956130 0.666668250 0.916672780 0.999949860 0.166665840 0.666679420 0.999956630 0.666683200 0.166664410 0.999949060 0.416676730 0.416669060 0.999956420 0.416677740 0.166665060 0.999956290 0.166667780 0.416671290 0.999952110 0.750003990 0.749982650 0.077936920 0.750004570 0.500006490 0.077935500 0.500004300 0.749993490 0.077946830 0.000043390 0.499969430 0.077963340 0.499991610 0.999994950 0.077935820 0.249970870 0.250033110 0.077959180 0.250011480 0.999999540 0.077933310 0.000035610 0.250027330 0.077949660 0.499998800 0.500010680 0.077933120 0.250010570 0.749997430 0.077934260 0.249978760 0.499976930 0.077954010 0.000024030 0.749948840 0.077941740 0.750022450 0.249978780 0.077934620 0.750006080 0.000008280 0.077934880 0.499956330 0.250014370 0.077940580 0.999992090 0.000010510 0.077932150 0.332586340 0.333073540 0.156116400 0.084172280 0.582046290 0.156316530 0.084440790 0.333472030 0.156609110 0.833594050 0.582906700 0.155692200 0.584087280 0.082933690 0.155463030 0.584000920 0.832783980 0.155611760 0.333936840 0.082366930 0.155605520 0.834020740 0.832899870 0.155431400 0.583873350 0.582534570 0.155730450 0.584528220 0.332148660 0.155248610 0.333788780 0.583264260 0.155477970 0.834170400 0.332558100 0.155455510 0.333673880 0.832763860 0.155659530 0.083477310 0.083033300 0.155438560 0.083268000 0.833199530 0.155352460 0.833859050 0.082743490 0.155826350 0.419969530 0.415130160 0.233404170 0.419689670 0.162990820 0.234520700 0.167825450 0.414677210 0.237005690 0.668169200 0.165052840 0.235224200 0.167665600 0.667493290 0.234451140 0.917549010 0.915585200 0.234991900 0.915777730 0.667081660 0.234748400 0.667917970 0.915239380 0.234896450 0.167929640 0.163110460 0.234615080 0.915519990 0.415638750 0.234756220 0.917546970 0.165326990 0.234977230 0.668003760 0.415342080 0.235056340 0.418037060 0.914680590 0.234936580 0.417928470 0.665623820 0.235346220 0.167671290 0.915288640 0.234872550 0.667199090 0.665599550 0.235023820 0.474843310 0.352870230 0.330701560 0.396289810 0.509270860 0.318505840 0.252061850 0.431277840 0.323256500 0.086018670 0.511197010 0.320818310 0.391148780 0.440737410 0.338651950 0.169175670 0.422102030 0.313793240 0.531591670 0.464717850 0.403873460 0.284861980 0.592809490 0.430368360 0.397550440 0.476047080 0.409630880 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) 0.66666390 0.66667407 0.99995563 0.41666985 0.91666792 0.99995521 0.41667013 0.66667391 0.99995612 0.16666762 0.91667215 0.99994919 0.91666410 0.41666735 0.99995634 0.91665853 0.16666438 0.99994857 0.66666874 0.41666903 0.99994951 0.16666463 0.16666839 0.99995598 0.91666022 0.91668600 0.99995022 0.91666116 0.66668134 0.99995613 0.66666825 0.91667278 0.99994986 0.16666584 0.66667942 0.99995663 0.66668320 0.16666441 0.99994906 0.41667673 0.41666906 0.99995642 0.41667774 0.16666506 0.99995629 0.16666778 0.41667129 0.99995211 0.75000399 0.74998265 0.07793692 0.75000457 0.50000649 0.07793550 0.50000430 0.74999349 0.07794683 0.00004339 0.49996943 0.07796334 0.49999161 0.99999495 0.07793582 0.24997087 0.25003311 0.07795918 0.25001148 0.99999954 0.07793331 0.00003561 0.25002733 0.07794966 0.49999880 0.50001068 0.07793312 0.25001057 0.74999743 0.07793426 0.24997876 0.49997693 0.07795401 0.00002403 0.74994884 0.07794174 0.75002245 0.24997878 0.07793462 0.75000608 0.00000828 0.07793488 0.49995633 0.25001437 0.07794058 0.99999209 0.00001051 0.07793215 0.33258634 0.33307354 0.15611640 0.08417228 0.58204629 0.15631653 0.08444079 0.33347203 0.15660911 0.83359405 0.58290670 0.15569220 0.58408728 0.08293369 0.15546303 0.58400092 0.83278398 0.15561176 0.33393684 0.08236693 0.15560552 0.83402074 0.83289987 0.15543140 0.58387335 0.58253457 0.15573045 0.58452822 0.33214866 0.15524861 0.33378878 0.58326426 0.15547797 0.83417040 0.33255810 0.15545551 0.33367388 0.83276386 0.15565953 0.08347731 0.08303330 0.15543856 0.08326800 0.83319953 0.15535246 0.83385905 0.08274349 0.15582635 0.41996953 0.41513016 0.23340417 0.41968967 0.16299082 0.23452070 0.16782545 0.41467721 0.23700569 0.66816920 0.16505284 0.23522420 0.16766560 0.66749329 0.23445114 0.91754901 0.91558520 0.23499190 0.91577773 0.66708166 0.23474840 0.66791797 0.91523938 0.23489645 0.16792964 0.16311046 0.23461508 0.91551999 0.41563875 0.23475622 0.91754697 0.16532699 0.23497723 0.66800376 0.41534208 0.23505634 0.41803706 0.91468059 0.23493658 0.41792847 0.66562382 0.23534622 0.16767129 0.91528864 0.23487255 0.66719909 0.66559955 0.23502382 0.47484331 0.35287023 0.33070156 0.39628981 0.50927086 0.31850584 0.25206185 0.43127784 0.32325650 0.08601867 0.51119701 0.32081831 0.39114878 0.44073741 0.33865195 0.16917567 0.42210203 0.31379324 0.53159167 0.46471785 0.40387346 0.28486198 0.59280949 0.43036836 0.39755044 0.47604708 0.40963088 position of ions in cartesian coordinates (Angst): 11.08691037 6.40109578 29.05112094 9.70107974 8.80142100 29.05110874 8.31525355 6.40109425 29.05113518 6.92935347 8.80146161 29.05093385 12.47273783 4.00064700 29.05114157 11.08679711 1.60023422 29.05091583 9.70107359 4.00066313 29.05094314 2.77171197 1.60027272 29.05113111 15.24452320 8.80159459 29.05096377 13.85864529 6.40116559 29.05113547 12.47281394 8.80146766 29.05095331 5.54351153 6.40114715 29.05115000 8.31534579 1.60023451 29.05093007 6.92943734 4.00066342 29.05114390 5.54356386 1.60024075 29.05114012 4.15762547 4.00068483 29.05101868 12.47271056 7.20098620 2.26425535 11.08698664 4.80083084 2.26421410 9.70104909 7.20109028 2.26454326 2.77203660 4.80047501 2.26502292 11.08677899 9.60148856 2.26422340 4.15744808 2.40070217 2.26490206 8.31529973 9.60153263 2.26415047 1.38640881 2.40064667 2.26462548 8.31522090 4.80087107 2.26414495 6.92941544 7.20112811 2.26417807 5.54308663 4.80054702 2.26475186 4.15757032 7.20066157 2.26439539 9.70116877 2.40018052 2.26418853 8.31528831 0.00007950 2.26419609 6.92890799 2.40052224 2.26436169 11.08687056 0.00010091 2.26411677 5.53372801 3.19801793 4.53555766 4.15975416 5.58853902 4.54137192 2.78477212 3.20184405 4.54987207 12.47328802 5.59680028 4.52323363 6.93545603 0.79629090 4.51657569 11.09125615 7.99600624 4.52089665 4.15892131 0.79084913 4.52071537 13.86384333 7.99711896 4.51565676 9.70259671 5.59322726 4.52434488 8.32185541 3.18913767 4.51034627 6.93397909 5.60023340 4.51700973 11.09188301 3.19306892 4.51635721 8.31579376 7.99581306 4.52228449 1.38579554 0.79724731 4.51586477 5.54198392 7.99999616 4.51336336 9.70359630 0.79446468 4.52713101 6.95741347 3.98588761 6.78095364 5.55658886 1.56496240 6.81339153 4.15940636 3.98153860 6.88558648 8.32288727 1.58476096 6.83382990 5.55910742 6.40896155 6.81137064 15.24827490 8.79102522 6.82708103 13.85106994 6.40500927 6.82000676 12.47872348 8.78770482 6.82430797 2.76601381 1.56611112 6.81613350 12.45435121 3.99077086 6.82023395 11.08923340 1.58739322 6.82665483 9.70851894 3.98792237 6.82895316 9.70522120 8.78233957 6.82547385 8.32338352 6.39101177 6.83737488 6.93281164 8.78817779 6.82361362 11.08688742 6.39077874 6.82800838 7.22065877 3.38809659 9.60767731 7.21674304 4.88978303 9.25336225 5.18535167 4.14093016 9.39138037 3.78747546 4.90827703 9.32054508 6.77983320 4.23175657 9.83865530 4.21553523 4.05282828 9.11644986 8.46984385 4.46200565 11.73349735 6.44444605 5.69188228 12.50323805 7.04654516 4.57078368 11.90076427 -------------------------------------------------------------------------------------------------------- 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) : 0.4225721E+04 (-0.2538918E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.579172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793130 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400510.44417428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.67181702 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00091379 eigenvalues EBANDS = 2456.69408737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.72062018 eV energy without entropy = 4225.71970639 energy(sigma->0) = 4225.72031558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4329825E+04 (-0.3931119E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.579172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793130 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400510.44417428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.67181702 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00091195 eigenvalues EBANDS = -1873.12888819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.10418113 eV energy without entropy = -104.10326918 energy(sigma->0) = -104.10387715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3218336E+03 (-0.3013323E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.579172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793130 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400510.44417428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.67181702 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01387844 eigenvalues EBANDS = -2194.97724270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.93774526 eV energy without entropy = -425.95162369 energy(sigma->0) = -425.94237140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8465123E+01 (-0.8362055E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.579172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793130 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400510.44417428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.67181702 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01810324 eigenvalues EBANDS = -2203.44659041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.40286816 eV energy without entropy = -434.42097140 energy(sigma->0) = -434.40890257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2829238E+00 (-0.2821836E+00) number of electron 674.0000014 magnetization 69.7999002 augmentation part 188.7377747 magnetization 54.5450622 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14408.579172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10261E+02 rms(broyden)= 0.10260E+02 rms(prec ) = 0.10325E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793130 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400510.44417428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.67181702 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01822737 eigenvalues EBANDS = -2203.72963833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.68579194 eV energy without entropy = -434.70401932 energy(sigma->0) = -434.69186774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.5568026E+02 (-0.1096468E+02) number of electron 674.0000015 magnetization 66.3958900 augmentation part 198.5274084 magnetization 48.5438879 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.267599 electrons x Angstroem Tr[quadrupol] -14398.637619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002095 eV added-field ion interaction 4.848444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69478E+01 rms(broyden)= 0.69476E+01 rms(prec ) = 0.71954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0672 1.0672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.49852945 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399777.84756352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.17581235 PAW double counting = 52323.79995633 -50615.37869502 entropy T*S EENTRO = 0.00490928 eigenvalues EBANDS = -2803.55660005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.00552994 eV energy without entropy = -379.01043922 energy(sigma->0) = -379.00716637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.2296669E+03 (-0.2519118E+02) number of electron 674.0000014 magnetization 64.3362774 augmentation part 189.3661841 magnetization 46.2210040 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -3.967695 electrons x Angstroem Tr[quadrupol] -14414.937021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.460553 eV added-field ion interaction -83.726105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11350E+02 rms(broyden)= 0.11349E+02 rms(prec ) = 0.14161E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8056 1.3369 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1269.46552260 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400528.74584926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.09638515 PAW double counting = 57759.06452340 -56096.86530974 entropy T*S EENTRO = 0.00989268 eigenvalues EBANDS = -2133.99567127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -608.67238519 eV energy without entropy = -608.68227787 energy(sigma->0) = -608.67568275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10302 total energy-change (2. order) : 0.8501143E+02 (-0.1160702E+02) number of electron 674.0000016 magnetization 62.5481455 augmentation part 198.3652356 magnetization 48.3173901 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 3.748473 electrons x Angstroem Tr[quadrupol] -14415.788398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.411066 eV added-field ion interaction 135.020281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91373E+01 rms(broyden)= 0.91365E+01 rms(prec ) = 0.11130E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7343 1.6057 0.4215 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1488.26139512 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400119.85320805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.91711759 PAW double counting = 60386.48523864 -58753.85889687 entropy T*S EENTRO = 0.00612654 eigenvalues EBANDS = -2648.91684461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -523.66095038 eV energy without entropy = -523.66707691 energy(sigma->0) = -523.66299256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.1330864E+03 (-0.5120224E+01) number of electron 674.0000015 magnetization 60.1700905 augmentation part 201.7403468 magnetization 46.3490403 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.469342 electrons x Angstroem Tr[quadrupol] -14401.607564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006444 eV added-field ion interaction -15.505402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40464E+01 rms(broyden)= 0.40453E+01 rms(prec ) = 0.52293E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7727 1.8909 0.6322 0.4287 0.1390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.14033343 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399806.07893918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.23935564 PAW double counting = 62055.72735874 -60440.56812003 entropy T*S EENTRO = -0.01470079 eigenvalues EBANDS = -2664.31793344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.57452438 eV energy without entropy = -390.55982358 energy(sigma->0) = -390.56962411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) :-0.7117861E+01 (-0.3055482E+01) number of electron 674.0000016 magnetization 58.8695014 augmentation part 200.3820113 magnetization 42.4270172 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.591628 electrons x Angstroem Tr[quadrupol] -14415.977121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010240 eV added-field ion interaction 12.484517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45081E+01 rms(broyden)= 0.45078E+01 rms(prec ) = 0.57253E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7324 2.0456 0.7448 0.3689 0.3689 0.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.12645711 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400177.99259742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.44216926 PAW double counting = 62427.87625283 -60806.78709978 entropy T*S EENTRO = -0.01093482 eigenvalues EBANDS = -2332.64475365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.69238522 eV energy without entropy = -397.68145039 energy(sigma->0) = -397.68874028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9850 total energy-change (2. order) : 0.2168392E+02 (-0.9700449E+00) number of electron 674.0000015 magnetization 57.4593524 augmentation part 200.8477430 magnetization 40.5939749 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.468005 electrons x Angstroem Tr[quadrupol] -14411.015254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006408 eV added-field ion interaction -5.686773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15373E+01 rms(broyden)= 0.15371E+01 rms(prec ) = 0.16603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6971 2.0086 0.7239 0.7239 0.1331 0.2966 0.2966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.95899942 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400095.48372028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.54527986 PAW double counting = 62843.60057462 -61226.13468149 entropy T*S EENTRO = -0.00121852 eigenvalues EBANDS = -2371.79182184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.00846697 eV energy without entropy = -376.00724845 energy(sigma->0) = -376.00806080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.2079775E+01 (-0.2473163E+00) number of electron 674.0000015 magnetization 56.2913369 augmentation part 200.8711810 magnetization 39.5635086 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.143167 electrons x Angstroem Tr[quadrupol] -14410.299156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000600 eV added-field ion interaction 3.021100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15321E+01 rms(broyden)= 0.15320E+01 rms(prec ) = 0.18164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6840 2.0346 0.7460 0.7460 0.5433 0.2927 0.2927 0.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.67268092 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400076.11319726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.83298111 PAW double counting = 62831.97909752 -61212.87207752 entropy T*S EENTRO = 0.00113395 eigenvalues EBANDS = -2402.88698244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.08824245 eV energy without entropy = -378.08937640 energy(sigma->0) = -378.08862044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) :-0.1144425E+01 (-0.1410028E+00) number of electron 674.0000015 magnetization 54.4858928 augmentation part 200.8876949 magnetization 38.5272716 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.161747 electrons x Angstroem Tr[quadrupol] -14408.275790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000765 eV added-field ion interaction 2.930577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12666E+01 rms(broyden)= 0.12666E+01 rms(prec ) = 0.13496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6869 2.0825 0.8475 0.8475 0.7144 0.3150 0.3150 0.1327 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.58199172 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400034.11852778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.91732610 PAW double counting = 62893.78933668 -61274.91525480 entropy T*S EENTRO = -0.00845568 eigenvalues EBANDS = -2444.77720508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.23266758 eV energy without entropy = -379.22421190 energy(sigma->0) = -379.22984902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.2646033E+01 (-0.8502533E-01) number of electron 674.0000015 magnetization 51.5961415 augmentation part 200.8479651 magnetization 35.6336095 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.255566 electrons x Angstroem Tr[quadrupol] -14406.874322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001911 eV added-field ion interaction 6.155447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99756E+00 rms(broyden)= 0.99753E+00 rms(prec ) = 0.10386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7133 2.1735 0.9394 0.9394 0.9409 0.4475 0.3505 0.1327 0.2653 0.2300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.80571652 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400012.69906255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.74666980 PAW double counting = 62987.42809921 -61368.95785484 entropy T*S EENTRO = -0.00166655 eigenvalues EBANDS = -2469.49872388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.87870102 eV energy without entropy = -381.87703447 energy(sigma->0) = -381.87814550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) :-0.3966901E+01 (-0.5644911E-01) number of electron 674.0000015 magnetization 49.2992529 augmentation part 200.7281861 magnetization 33.6540017 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.371900 electrons x Angstroem Tr[quadrupol] -14406.326322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004046 eV added-field ion interaction 10.067045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97943E+00 rms(broyden)= 0.97940E+00 rms(prec ) = 0.11034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7086 2.1075 1.2389 0.8153 0.8153 0.5875 0.5875 0.2965 0.2965 0.1327 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.71517911 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400019.73435954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19850256 PAW double counting = 63077.91423712 -61459.66234937 entropy T*S EENTRO = -0.01157772 eigenvalues EBANDS = -2467.56335585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.84560242 eV energy without entropy = -385.83402470 energy(sigma->0) = -385.84174318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10916 total energy-change (2. order) :-0.2677375E+01 (-0.7747842E-01) number of electron 674.0000015 magnetization 45.9537499 augmentation part 200.4743762 magnetization 30.8416038 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.415439 electrons x Angstroem Tr[quadrupol] -14406.664165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005049 eV added-field ion interaction 12.485130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91841E+00 rms(broyden)= 0.91839E+00 rms(prec ) = 0.10369E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7487 2.0039 2.0039 0.7898 0.7898 0.8759 0.5634 0.1327 0.3055 0.3055 0.2515 0.2137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.13226086 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400044.37638060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.92988625 PAW double counting = 63002.45467198 -61382.82111406 entropy T*S EENTRO = -0.00490070 eigenvalues EBANDS = -2448.13552199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.52297700 eV energy without entropy = -388.51807630 energy(sigma->0) = -388.52134343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11684 total energy-change (2. order) :-0.4125894E+01 (-0.1416671E+00) number of electron 674.0000015 magnetization 43.2061140 augmentation part 200.2062957 magnetization 29.1156162 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.446525 electrons x Angstroem Tr[quadrupol] -14407.703975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005833 eV added-field ion interaction 24.077420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68794E+00 rms(broyden)= 0.68791E+00 rms(prec ) = 0.73605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7575 2.1808 2.1808 0.8347 0.8347 0.8834 0.5955 0.1327 0.3552 0.3180 0.3180 0.2487 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.72376744 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400073.88905475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.52082207 PAW double counting = 62831.07700501 -61209.17461502 entropy T*S EENTRO = -0.00992276 eigenvalues EBANDS = -2434.19499399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.64887073 eV energy without entropy = -392.63894797 energy(sigma->0) = -392.64556315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.3352553E+01 (-0.7976284E-01) number of electron 674.0000015 magnetization 39.6632442 augmentation part 200.1364861 magnetization 26.6304604 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.432608 electrons x Angstroem Tr[quadrupol] -14408.100885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005475 eV added-field ion interaction 19.454776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64277E+00 rms(broyden)= 0.64275E+00 rms(prec ) = 0.66275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7587 2.3290 2.3290 0.8720 0.8720 0.7950 0.7133 0.1327 0.4153 0.3857 0.2931 0.2931 0.2112 0.2220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.10148133 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400090.65993308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.17421952 PAW double counting = 62746.10862633 -61123.46531614 entropy T*S EENTRO = -0.01747469 eigenvalues EBANDS = -2414.54114860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.00142408 eV energy without entropy = -395.98394939 energy(sigma->0) = -395.99559918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11642 total energy-change (2. order) :-0.3288572E+01 (-0.9481007E-01) number of electron 674.0000015 magnetization 36.1853991 augmentation part 200.1221707 magnetization 24.2780774 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.410051 electrons x Angstroem Tr[quadrupol] -14409.166574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004919 eV added-field ion interaction 20.887245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66416E+00 rms(broyden)= 0.66415E+00 rms(prec ) = 0.74348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8130 2.5624 2.5624 1.0430 1.0430 0.7694 0.7694 0.6648 0.5463 0.1327 0.2995 0.2995 0.2709 0.2124 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.53450667 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400110.81163607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.92281913 PAW double counting = 62695.25575392 -61072.48504309 entropy T*S EENTRO = -0.01744967 eigenvalues EBANDS = -2396.98706824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.28999607 eV energy without entropy = -399.27254640 energy(sigma->0) = -399.28417951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11575 total energy-change (2. order) :-0.2448258E+01 (-0.8258188E-01) number of electron 674.0000015 magnetization 30.7417142 augmentation part 200.0756030 magnetization 20.1571275 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.346504 electrons x Angstroem Tr[quadrupol] -14409.527689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003513 eV added-field ion interaction 16.616461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57947E+00 rms(broyden)= 0.57946E+00 rms(prec ) = 0.62500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 4.3313 2.2941 1.1972 1.1972 0.7937 0.7937 0.8076 0.5013 0.1327 0.3644 0.3001 0.3001 0.2508 0.2101 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.26512831 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400122.30850019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.16284243 PAW double counting = 62700.01750384 -61077.67501529 entropy T*S EENTRO = -0.00970936 eigenvalues EBANDS = -2381.48862477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.73825378 eV energy without entropy = -401.72854442 energy(sigma->0) = -401.73501733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12549 total energy-change (2. order) :-0.4121372E+01 (-0.1674841E+00) number of electron 674.0000015 magnetization 24.7376910 augmentation part 199.9446732 magnetization 16.3461939 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.256109 electrons x Angstroem Tr[quadrupol] -14409.995638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001919 eV added-field ion interaction 10.753349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53215E+00 rms(broyden)= 0.53214E+00 rms(prec ) = 0.54863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 5.4570 2.3326 1.2996 1.2996 0.8076 0.8076 0.8241 0.4708 0.4708 0.1327 0.3067 0.3067 0.2573 0.2573 0.2090 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.40361064 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400135.15794427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.14270002 PAW double counting = 62653.78863137 -61031.49109391 entropy T*S EENTRO = -0.02204389 eigenvalues EBANDS = -2363.82160688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.85962566 eV energy without entropy = -405.83758177 energy(sigma->0) = -405.85227769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12642 total energy-change (2. order) :-0.3615434E+01 (-0.1499611E+00) number of electron 674.0000015 magnetization 21.9727236 augmentation part 199.8646825 magnetization 16.1482926 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.154119 electrons x Angstroem Tr[quadrupol] -14410.630571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000695 eV added-field ion interaction 6.011205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57549E+00 rms(broyden)= 0.57548E+00 rms(prec ) = 0.59528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9253 5.5823 2.3473 1.3216 1.3216 0.8117 0.8117 0.8163 0.4647 0.4647 0.3071 0.3071 0.1327 0.2444 0.2444 0.2069 0.2005 0.1450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.66269042 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400140.76933682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.36303792 PAW double counting = 62534.50712781 -60911.78630369 entropy T*S EENTRO = -0.02877124 eigenvalues EBANDS = -2354.72162553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47505987 eV energy without entropy = -409.44628863 energy(sigma->0) = -409.46546945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.1268606E+01 (-0.3105286E-01) number of electron 674.0000015 magnetization 22.6213000 augmentation part 199.8243949 magnetization 18.1592402 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.120960 electrons x Angstroem Tr[quadrupol] -14411.059711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction 4.357001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57502E+00 rms(broyden)= 0.57501E+00 rms(prec ) = 0.59599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 5.6816 2.3078 1.2966 1.2966 0.8089 0.8089 0.8387 0.5083 0.4848 0.4848 0.1327 0.3114 0.3114 0.2674 0.2674 0.2260 0.2103 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.00875335 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400144.31344788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.34162151 PAW double counting = 62479.03447169 -60856.13127057 entropy T*S EENTRO = -0.02279239 eigenvalues EBANDS = -2349.95912274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.74366576 eV energy without entropy = -410.72087337 energy(sigma->0) = -410.73606830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10394 total energy-change (2. order) :-0.6284731E-01 (-0.2830884E-02) number of electron 674.0000015 magnetization 24.5317754 augmentation part 199.8356712 magnetization 19.7153329 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.134337 electrons x Angstroem Tr[quadrupol] -14410.950621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction 4.438014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58138E+00 rms(broyden)= 0.58138E+00 rms(prec ) = 0.60462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9384 5.8082 2.2657 1.4464 1.3009 1.3009 0.8146 0.8146 0.8557 0.4817 0.4817 0.1327 0.3597 0.3512 0.2944 0.2944 0.2464 0.2098 0.1994 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.08966619 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400144.36889374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.25047692 PAW double counting = 62490.94058251 -60868.07312476 entropy T*S EENTRO = -0.02506983 eigenvalues EBANDS = -2349.91827163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.80651307 eV energy without entropy = -410.78144324 energy(sigma->0) = -410.79815646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) : 0.6187573E+00 (-0.9897315E-02) number of electron 674.0000015 magnetization 27.8966131 augmentation part 199.8740864 magnetization 21.9338320 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.161718 electrons x Angstroem Tr[quadrupol] -14410.762267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000765 eV added-field ion interaction 5.342581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54476E+00 rms(broyden)= 0.54476E+00 rms(prec ) = 0.56624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0116 5.6647 3.4060 2.2038 1.3284 1.3284 0.8228 0.8228 0.8162 0.5598 0.5470 0.5470 0.1327 0.3529 0.3010 0.3010 0.2594 0.2542 0.2094 0.1994 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.99399583 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400144.57678130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.78480759 PAW double counting = 62518.63982373 -60895.86220290 entropy T*S EENTRO = -0.03123667 eigenvalues EBANDS = -2350.43428331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.18775577 eV energy without entropy = -410.15651909 energy(sigma->0) = -410.17734354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11869 total energy-change (2. order) : 0.5861207E+00 (-0.1424653E-01) number of electron 674.0000015 magnetization 32.8240094 augmentation part 199.8896492 magnetization 25.0681657 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.192697 electrons x Angstroem Tr[quadrupol] -14410.465629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001086 eV added-field ion interaction 5.791075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51267E+00 rms(broyden)= 0.51267E+00 rms(prec ) = 0.52945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0855 5.6461 5.4761 2.1934 1.3606 1.3606 0.8252 0.8252 0.7077 0.7077 0.6387 0.5323 0.4084 0.1327 0.3055 0.3055 0.2740 0.2706 0.2431 0.2096 0.1992 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.44216860 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400145.22214643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.35259317 PAW double counting = 62561.74946893 -60939.15299145 entropy T*S EENTRO = -0.02546379 eigenvalues EBANDS = -2350.04338536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60163506 eV energy without entropy = -409.57617127 energy(sigma->0) = -409.59314713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12267 total energy-change (2. order) : 0.5409627E+00 (-0.1728007E-01) number of electron 674.0000015 magnetization 30.0968473 augmentation part 199.8969674 magnetization 20.4094473 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.216000 electrons x Angstroem Tr[quadrupol] -14410.112859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001365 eV added-field ion interaction 6.491408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55487E+00 rms(broyden)= 0.55486E+00 rms(prec ) = 0.56606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9901 5.9083 3.6962 2.1541 1.3543 1.3543 0.8200 0.8200 0.7537 0.7537 0.4989 0.5657 0.5657 0.4170 0.1327 0.3039 0.3039 0.2941 0.2578 0.2450 0.2095 0.1992 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.14222312 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400144.57589766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.09128279 PAW double counting = 62602.84139852 -60980.35689340 entropy T*S EENTRO = -0.00949659 eigenvalues EBANDS = -2351.49141039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06067236 eV energy without entropy = -409.05117577 energy(sigma->0) = -409.05750683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10401 total energy-change (2. order) :-0.5595749E+00 (-0.4863363E-02) number of electron 674.0000015 magnetization 23.9652209 augmentation part 199.8784118 magnetization 15.2321780 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.207106 electrons x Angstroem Tr[quadrupol] -14410.295893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001255 eV added-field ion interaction 6.224132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53572E+00 rms(broyden)= 0.53572E+00 rms(prec ) = 0.55062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0417 7.1725 2.3183 2.3183 2.1140 1.3615 1.3615 0.8145 0.8145 0.8651 0.8651 0.6045 0.4793 0.4793 0.1327 0.3037 0.3037 0.3031 0.2837 0.2466 0.2353 0.2094 0.1992 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.87505788 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400144.77208811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.42502416 PAW double counting = 62592.10843998 -60969.68379409 entropy T*S EENTRO = -0.01752812 eigenvalues EBANDS = -2350.85348021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62024725 eV energy without entropy = -409.60271913 energy(sigma->0) = -409.61440455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13527 total energy-change (2. order) :-0.1252720E+01 (-0.3843355E-01) number of electron 674.0000015 magnetization 12.2980723 augmentation part 199.8517113 magnetization 6.5891273 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.170890 electrons x Angstroem Tr[quadrupol] -14410.542118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000854 eV added-field ion interaction 5.135731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65562E+00 rms(broyden)= 0.65560E+00 rms(prec ) = 0.67780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 8.7108 2.9883 2.9883 2.1219 1.3307 1.3307 0.9379 0.9379 0.8132 0.8132 0.6125 0.4918 0.4918 0.1327 0.3008 0.3008 0.3153 0.3153 0.2486 0.2486 0.2093 0.1992 0.1728 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.78705642 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400138.05893888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.14902377 PAW double counting = 62555.65337836 -60933.44719124 entropy T*S EENTRO = -0.02836997 eigenvalues EBANDS = -2356.22604683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87296710 eV energy without entropy = -410.84459713 energy(sigma->0) = -410.86351044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14808 total energy-change (2. order) :-0.1316805E+01 (-0.8559277E-01) number of electron 674.0000015 magnetization 0.3460616 augmentation part 199.8802077 magnetization -1.6499523 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.135097 electrons x Angstroem Tr[quadrupol] -14410.818094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000534 eV added-field ion interaction 4.463112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50009E+00 rms(broyden)= 0.50007E+00 rms(prec ) = 0.51355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3023 13.5975 3.0425 3.0425 2.1190 1.2628 1.2628 0.9800 0.9800 0.8151 0.8151 0.5740 0.5304 0.5304 0.1327 0.3592 0.3592 0.3019 0.3019 0.2824 0.2564 0.2416 0.2095 0.1992 0.1733 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.11475823 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400117.71135650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79533381 PAW double counting = 62455.55135499 -60833.47624350 entropy T*S EENTRO = 0.01509290 eigenvalues EBANDS = -2375.77683316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.18977197 eV energy without entropy = -412.20486486 energy(sigma->0) = -412.19480293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14955 total energy-change (2. order) :-0.1353163E+01 (-0.6459700E-01) number of electron 674.0000015 magnetization 2.2620394 augmentation part 199.9948526 magnetization 2.3993574 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.118232 electrons x Angstroem Tr[quadrupol] -14411.225627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000409 eV added-field ion interaction 3.905955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56637E+00 rms(broyden)= 0.56636E+00 rms(prec ) = 0.60669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2570 13.7752 2.6994 2.6994 2.0682 1.4068 1.4068 0.8232 0.8232 0.8903 0.8903 0.5090 0.5090 0.5733 0.4908 0.4908 0.1327 0.3018 0.3018 0.3253 0.3033 0.2483 0.2483 0.2094 0.1992 0.1732 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.55772678 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400097.15969997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43397816 PAW double counting = 62360.10809980 -60738.23295809 entropy T*S EENTRO = 0.00873059 eigenvalues EBANDS = -2395.55693394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54293542 eV energy without entropy = -413.55166601 energy(sigma->0) = -413.54584562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11597 total energy-change (2. order) :-0.2222315E+00 (-0.8601798E-02) number of electron 674.0000015 magnetization 5.4763831 augmentation part 199.9865535 magnetization 5.4039341 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.077723 electrons x Angstroem Tr[quadrupol] -14411.311432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction 2.567684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42482E+00 rms(broyden)= 0.42482E+00 rms(prec ) = 0.46968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 13.8057 2.7384 2.7384 1.9891 1.6065 1.6065 0.8533 0.8533 0.8558 0.8558 0.7647 0.7647 0.5966 0.5156 0.5156 0.1327 0.3446 0.3446 0.3012 0.3012 0.2824 0.2521 0.2449 0.2094 0.1992 0.1732 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21968726 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400098.33574476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26228218 PAW double counting = 62381.22483867 -60759.41605673 entropy T*S EENTRO = 0.00844165 eigenvalues EBANDS = -2393.02673648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.76516694 eV energy without entropy = -413.77360860 energy(sigma->0) = -413.76798083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11548 total energy-change (2. order) :-0.5491425E+00 (-0.9899504E-02) number of electron 674.0000015 magnetization 3.2312626 augmentation part 199.9780349 magnetization 2.4997692 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.050049 electrons x Angstroem Tr[quadrupol] -14411.055100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 1.653447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32834E+00 rms(broyden)= 0.32833E+00 rms(prec ) = 0.36420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 16.0875 2.7127 2.7127 1.8930 1.7099 1.7099 1.0915 1.0915 0.7879 0.7879 0.6952 0.6952 0.5870 0.5870 0.5463 0.4099 0.1327 0.3713 0.3024 0.3024 0.2945 0.2728 0.2482 0.2464 0.2094 0.1992 0.1732 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30555435 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400089.05866351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61215706 PAW double counting = 62430.61164604 -60809.11583917 entropy T*S EENTRO = 0.00493960 eigenvalues EBANDS = -2400.97222510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31430948 eV energy without entropy = -414.31924908 energy(sigma->0) = -414.31595602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11163 total energy-change (2. order) :-0.5194269E+00 (-0.5423203E-02) number of electron 674.0000015 magnetization 0.8371506 augmentation part 200.0316192 magnetization 0.5776676 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.067741 electrons x Angstroem Tr[quadrupol] -14410.731339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction 2.237937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33078E+00 rms(broyden)= 0.33077E+00 rms(prec ) = 0.39033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 18.3506 2.5741 2.5741 1.8010 1.8010 1.7604 1.2464 1.2464 0.7978 0.7978 0.7037 0.7037 0.6439 0.6439 0.5059 0.4105 0.4105 0.1327 0.3024 0.3024 0.3187 0.2915 0.2494 0.2466 0.1992 0.2087 0.2087 0.1732 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88998252 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400064.42576304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84968240 PAW double counting = 62439.24980007 -60818.22213848 entropy T*S EENTRO = 0.00608959 eigenvalues EBANDS = -2425.47951068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83373636 eV energy without entropy = -414.83982595 energy(sigma->0) = -414.83576622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10799 total energy-change (2. order) :-0.2100777E+00 (-0.3919713E-02) number of electron 674.0000015 magnetization 0.2402664 augmentation part 200.0860147 magnetization 0.4530284 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.086900 electrons x Angstroem Tr[quadrupol] -14410.347316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000221 eV added-field ion interaction 2.870867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30270E+00 rms(broyden)= 0.30270E+00 rms(prec ) = 0.36626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4547 21.2541 2.4140 2.4140 2.0645 2.0645 1.5407 1.4046 1.4046 0.8262 0.8262 0.7128 0.7128 0.7338 0.7338 0.5314 0.4593 0.4593 0.1327 0.3427 0.3016 0.3016 0.3062 0.2727 0.2501 0.2452 0.2094 0.1992 0.1829 0.1732 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.52282655 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400041.75854104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41955464 PAW double counting = 62437.98144646 -60817.28310156 entropy T*S EENTRO = 0.00673763 eigenvalues EBANDS = -2448.23085798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04381403 eV energy without entropy = -415.05055167 energy(sigma->0) = -415.04605991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) :-0.3372722E+00 (-0.2601969E-02) number of electron 674.0000015 magnetization 1.3036183 augmentation part 200.1289471 magnetization 1.5837438 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.090262 electrons x Angstroem Tr[quadrupol] -14409.831691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000238 eV added-field ion interaction 5.405719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22254E+00 rms(broyden)= 0.22254E+00 rms(prec ) = 0.25122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 21.3200 2.4697 2.4697 2.2083 2.2083 1.4506 1.4506 1.4214 0.8335 0.8335 0.6927 0.6927 0.7436 0.7436 0.5416 0.4874 0.4874 0.1327 0.3492 0.3397 0.3019 0.3019 0.2946 0.2664 0.2471 0.2471 0.2094 0.1992 0.1830 0.1732 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.05766040 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400015.60025512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88817236 PAW double counting = 62450.57311298 -60830.12532838 entropy T*S EENTRO = 0.00585501 eigenvalues EBANDS = -2476.47842477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38108627 eV energy without entropy = -415.38694128 energy(sigma->0) = -415.38303794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10491 total energy-change (2. order) :-0.3969156E+00 (-0.1449596E-02) number of electron 674.0000015 magnetization 2.4755466 augmentation part 200.1348894 magnetization 2.5405915 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.116908 electrons x Angstroem Tr[quadrupol] -14409.523629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction 8.745567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17357E+00 rms(broyden)= 0.17357E+00 rms(prec ) = 0.20959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 20.9533 2.4981 2.4981 2.3519 2.3519 1.5618 1.5618 1.3370 0.8342 0.8342 0.8024 0.8024 0.6812 0.6812 0.5884 0.5884 0.5391 0.4261 0.1327 0.3524 0.3020 0.3020 0.3096 0.2921 0.2598 0.2512 0.2446 0.2094 0.1992 0.1829 0.1732 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.39734736 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -400003.67633728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44677344 PAW double counting = 62472.35522844 -60852.00653682 entropy T*S EENTRO = 0.00494823 eigenvalues EBANDS = -2491.59754651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77800189 eV energy without entropy = -415.78295012 energy(sigma->0) = -415.77965130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.2807066E+00 (-0.1620490E-02) number of electron 674.0000015 magnetization 3.2651297 augmentation part 200.1338255 magnetization 3.0532949 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.158502 electrons x Angstroem Tr[quadrupol] -14408.563175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000735 eV added-field ion interaction 8.073821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13139E+00 rms(broyden)= 0.13138E+00 rms(prec ) = 0.15830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 20.8962 2.4700 2.4700 2.5152 2.5152 1.5722 1.5722 1.3592 0.9927 0.9927 0.8162 0.8162 0.6875 0.6875 0.6113 0.6113 0.5690 0.4506 0.4506 0.1327 0.3427 0.3018 0.3018 0.3075 0.2798 0.2507 0.2498 0.2436 0.2094 0.1992 0.1829 0.1732 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72526644 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399981.67789200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09426996 PAW double counting = 62508.12763638 -60887.95282263 entropy T*S EENTRO = 0.00346808 eigenvalues EBANDS = -2512.67675603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05870854 eV energy without entropy = -416.06217662 energy(sigma->0) = -416.05986456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11450 total energy-change (2. order) :-0.1624859E+00 (-0.2107826E-02) number of electron 674.0000015 magnetization 2.8124580 augmentation part 200.1476133 magnetization 2.3886023 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.222392 electrons x Angstroem Tr[quadrupol] -14407.266499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001447 eV added-field ion interaction 7.347053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11743E+00 rms(broyden)= 0.11743E+00 rms(prec ) = 0.12572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4178 21.3939 2.4285 2.4285 2.6875 2.5026 2.5026 1.2661 1.2661 1.0696 1.0696 0.8121 0.8121 0.6685 0.6685 0.6792 0.6792 0.6060 0.4957 0.4957 0.1327 0.3585 0.3018 0.3018 0.3322 0.3025 0.2738 0.2488 0.2488 0.2422 0.2094 0.1992 0.1829 0.1732 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.99778594 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399949.21793159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83725065 PAW double counting = 62533.86796815 -60913.80906195 entropy T*S EENTRO = 0.00305778 eigenvalues EBANDS = -2544.19838469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22119444 eV energy without entropy = -416.22425222 energy(sigma->0) = -416.22221370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10950 total energy-change (2. order) :-0.8527312E-01 (-0.1135845E-02) number of electron 674.0000015 magnetization 2.1677241 augmentation part 200.1717395 magnetization 1.7944678 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.272366 electrons x Angstroem Tr[quadrupol] -14406.490908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002170 eV added-field ion interaction 12.248576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94027E-01 rms(broyden)= 0.94025E-01 rms(prec ) = 0.95289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 21.7094 3.0042 2.6754 2.6754 2.4074 2.4074 1.3436 1.3436 1.0848 1.0848 0.8144 0.8144 0.6624 0.6624 0.7240 0.7240 0.6081 0.5054 0.5054 0.4463 0.1327 0.3018 0.3018 0.3410 0.3320 0.3016 0.2747 0.2484 0.2484 0.2412 0.2094 0.1992 0.1829 0.1732 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.89858595 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399920.05745369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66625753 PAW double counting = 62527.40751801 -60907.29811299 entropy T*S EENTRO = 0.00266700 eigenvalues EBANDS = -2578.22405064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30646757 eV energy without entropy = -416.30913457 energy(sigma->0) = -416.30735657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10965 total energy-change (2. order) :-0.1285798E+00 (-0.8656497E-03) number of electron 674.0000015 magnetization 1.7390109 augmentation part 200.1860705 magnetization 1.4661919 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.304586 electrons x Angstroem Tr[quadrupol] -14405.772998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002714 eV added-field ion interaction 13.697539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75900E-01 rms(broyden)= 0.75899E-01 rms(prec ) = 0.78198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 21.8931 3.4902 2.7477 2.7477 2.4019 2.4019 1.3797 1.3797 1.1591 1.1591 0.8156 0.8156 0.6688 0.6688 0.7031 0.7031 0.6490 0.5812 0.4873 0.4873 0.3855 0.1327 0.3453 0.3018 0.3018 0.3065 0.2794 0.2630 0.2482 0.2482 0.2407 0.2094 0.1992 0.1829 0.1732 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.34700562 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399898.15859519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48433455 PAW double counting = 62517.95647297 -60897.75110290 entropy T*S EENTRO = 0.00290668 eigenvalues EBANDS = -2601.61419039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43504739 eV energy without entropy = -416.43795408 energy(sigma->0) = -416.43601629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11151 total energy-change (2. order) :-0.6869535E-01 (-0.7203277E-03) number of electron 674.0000015 magnetization 1.3806470 augmentation part 200.1904706 magnetization 1.1571106 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.330070 electrons x Angstroem Tr[quadrupol] -14405.053894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003187 eV added-field ion interaction 13.858765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73298E-01 rms(broyden)= 0.73297E-01 rms(prec ) = 0.78852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 22.0887 4.2456 2.6999 2.6999 2.4072 2.4072 1.4077 1.4077 1.2151 1.2151 0.8160 0.8160 0.6750 0.6750 0.7957 0.7035 0.7035 0.5903 0.5006 0.5006 0.4785 0.1327 0.3458 0.3018 0.3018 0.3213 0.2969 0.2748 0.2485 0.2485 0.2420 0.2094 0.1992 0.1732 0.1829 0.2054 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.50775757 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399878.63970357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37383869 PAW double counting = 62519.10954408 -60898.85634223 entropy T*S EENTRO = 0.00234155 eigenvalues EBANDS = -2621.29930010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50374274 eV energy without entropy = -416.50608430 energy(sigma->0) = -416.50452326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10931 total energy-change (2. order) :-0.4523081E-01 (-0.4668255E-03) number of electron 674.0000015 magnetization 0.7791714 augmentation part 200.1890767 magnetization 0.6002906 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.341984 electrons x Angstroem Tr[quadrupol] -14404.558840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003421 eV added-field ion interaction 13.338621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64738E-01 rms(broyden)= 0.64737E-01 rms(prec ) = 0.71058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 22.4887 5.3792 2.4217 2.4217 2.5941 2.5941 1.8592 1.2592 1.2592 1.0887 1.0887 0.8175 0.8175 0.7717 0.7717 0.6734 0.6734 0.5789 0.5789 0.4937 0.4937 0.1327 0.3545 0.3442 0.3018 0.3018 0.3031 0.2850 0.2672 0.2483 0.2483 0.2410 0.2094 0.1992 0.1829 0.1732 0.1653 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.98738019 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399866.05485503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30156189 PAW double counting = 62523.65099285 -60903.38657680 entropy T*S EENTRO = 0.00215458 eigenvalues EBANDS = -2633.34775249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54897355 eV energy without entropy = -416.55112813 energy(sigma->0) = -416.54969175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11365 total energy-change (2. order) :-0.1009443E+00 (-0.6052573E-03) number of electron 674.0000015 magnetization 0.2152724 augmentation part 200.1869442 magnetization 0.1304314 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.342028 electrons x Angstroem Tr[quadrupol] -14404.202179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003422 eV added-field ion interaction 13.340350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48566E-01 rms(broyden)= 0.48565E-01 rms(prec ) = 0.54336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 22.8395 6.0497 2.6687 2.6687 2.4264 2.4264 2.2066 1.2816 1.2816 1.1323 1.1323 0.8178 0.8178 0.6729 0.6729 0.7583 0.7583 0.6510 0.5542 0.4828 0.4828 0.4817 0.1327 0.3459 0.3018 0.3018 0.3279 0.3025 0.2741 0.2598 0.2495 0.2465 0.2403 0.2094 0.1992 0.1829 0.1732 0.1653 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.98910743 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399855.86263950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17458586 PAW double counting = 62527.33973890 -60907.08235392 entropy T*S EENTRO = 0.00207372 eigenvalues EBANDS = -2643.50855163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64991788 eV energy without entropy = -416.65199160 energy(sigma->0) = -416.65060912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.8449343E-01 (-0.4355569E-03) number of electron 674.0000015 magnetization 0.2928063 augmentation part 200.1870787 magnetization 0.3086994 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.324338 electrons x Angstroem Tr[quadrupol] -14404.130370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003078 eV added-field ion interaction 12.650386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33483E-01 rms(broyden)= 0.33482E-01 rms(prec ) = 0.37933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 22.8751 7.1744 2.7958 2.7958 2.5333 2.4188 2.4188 1.3185 1.3185 1.2428 1.2428 0.8176 0.8176 0.6741 0.6741 0.7911 0.7450 0.7450 0.6309 0.5919 0.4886 0.4886 0.1327 0.3724 0.3434 0.3018 0.3018 0.3178 0.3015 0.2748 0.2498 0.2498 0.2446 0.2399 0.2094 0.1992 0.1829 0.1732 0.1653 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.29948841 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399853.68543230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07970049 PAW double counting = 62524.97940224 -60904.72757412 entropy T*S EENTRO = 0.00236313 eigenvalues EBANDS = -2644.98048043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73441130 eV energy without entropy = -416.73677444 energy(sigma->0) = -416.73519902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11844 total energy-change (2. order) :-0.8960767E-01 (-0.7418985E-03) number of electron 674.0000015 magnetization 0.3475180 augmentation part 200.1847288 magnetization 0.3312693 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.300022 electrons x Angstroem Tr[quadrupol] -14404.085365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002633 eV added-field ion interaction 11.701973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26737E-01 rms(broyden)= 0.26736E-01 rms(prec ) = 0.30817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 22.8594 8.2667 2.7643 2.7643 2.7646 2.4171 2.4171 1.3301 1.3301 1.2810 1.2810 0.8181 0.8181 0.8840 0.8840 0.6739 0.6739 0.7000 0.7000 0.5551 0.4928 0.4928 0.4696 0.1327 0.3617 0.3471 0.3018 0.3018 0.3105 0.3007 0.2735 0.2094 0.2497 0.2497 0.2440 0.2395 0.1992 0.1829 0.1732 0.1653 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.35152021 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399853.29621548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99582799 PAW double counting = 62528.71632004 -60908.50186733 entropy T*S EENTRO = 0.00234550 eigenvalues EBANDS = -2644.39007116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82401897 eV energy without entropy = -416.82636447 energy(sigma->0) = -416.82480081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11343 total energy-change (2. order) :-0.5234751E-01 (-0.3300609E-03) number of electron 674.0000015 magnetization 0.2708592 augmentation part 200.1816567 magnetization 0.2300936 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.284959 electrons x Angstroem Tr[quadrupol] -14404.024438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002376 eV added-field ion interaction 11.114459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30610E-01 rms(broyden)= 0.30609E-01 rms(prec ) = 0.37930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 22.7961 9.3445 2.8394 2.8067 2.8067 2.4172 2.4172 1.4649 1.3471 1.3471 1.1574 1.1574 0.9705 0.8176 0.8176 0.6741 0.6741 0.6985 0.6985 0.5666 0.5666 0.4932 0.4932 0.3877 0.1327 0.3418 0.3390 0.3018 0.3018 0.3000 0.3000 0.2734 0.2094 0.1992 0.2496 0.2496 0.2442 0.2393 0.1829 0.1732 0.1653 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.76426343 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399852.44317488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95441178 PAW double counting = 62529.42486749 -60909.21217987 entropy T*S EENTRO = 0.00226364 eigenvalues EBANDS = -2644.66493932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87636648 eV energy without entropy = -416.87863012 energy(sigma->0) = -416.87712102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.5992152E-01 (-0.2390967E-03) number of electron 674.0000015 magnetization 0.1954270 augmentation part 200.1790513 magnetization 0.1590866 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.266441 electrons x Angstroem Tr[quadrupol] -14404.058982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002077 eV added-field ion interaction 10.392198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27963E-01 rms(broyden)= 0.27963E-01 rms(prec ) = 0.36790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 22.6967 10.4571 3.0141 3.0141 2.6283 2.4178 2.4178 1.6244 1.3194 1.3194 1.2939 1.0734 1.0734 0.8175 0.8175 0.6740 0.6740 0.7287 0.7287 0.6613 0.5547 0.5547 0.4886 0.4886 0.1327 0.3717 0.3483 0.3018 0.3018 0.3188 0.3044 0.2858 0.2730 0.2094 0.1992 0.2494 0.2494 0.2437 0.2393 0.1829 0.1732 0.1653 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.04230162 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399853.99562507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90950681 PAW double counting = 62526.43195344 -60906.20757783 entropy T*S EENTRO = 0.00235140 eigenvalues EBANDS = -2642.41731963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93628800 eV energy without entropy = -416.93863940 energy(sigma->0) = -416.93707180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.5360757E-01 (-0.1526715E-03) number of electron 674.0000015 magnetization 0.1179610 augmentation part 200.1773821 magnetization 0.0895983 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.250865 electrons x Angstroem Tr[quadrupol] -14404.149470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001841 eV added-field ion interaction 9.784681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16981E-01 rms(broyden)= 0.16981E-01 rms(prec ) = 0.20530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 22.6478 10.9650 3.2128 3.2128 2.4180 2.4180 2.2319 2.2319 1.3318 1.3318 1.3213 1.0834 1.0834 0.8175 0.8175 0.6741 0.6741 0.7748 0.6942 0.6942 0.5784 0.5784 0.4888 0.4888 0.3982 0.1327 0.3563 0.3473 0.3018 0.3018 0.3120 0.3012 0.2094 0.1992 0.2778 0.2723 0.2494 0.2494 0.2438 0.2393 0.1829 0.1732 0.1653 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.43501981 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399856.63487464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86309007 PAW double counting = 62525.08806547 -60904.87427282 entropy T*S EENTRO = 0.00228552 eigenvalues EBANDS = -2639.16733023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98989557 eV energy without entropy = -416.99218109 energy(sigma->0) = -416.99065741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.4053073E-01 (-0.7161945E-04) number of electron 674.0000015 magnetization -0.0615518 augmentation part 200.1765930 magnetization -0.0778161 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.238586 electrons x Angstroem Tr[quadrupol] -14404.224211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001665 eV added-field ion interaction 9.305722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11188E-01 rms(broyden)= 0.11187E-01 rms(prec ) = 0.12697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5685 22.9602 10.4270 3.2668 2.4648 2.4648 2.3643 2.3643 1.4425 1.4425 1.1557 1.1557 0.8072 0.8072 0.6432 0.6432 0.6638 0.6638 0.5387 0.5387 0.5316 0.5316 0.4199 0.3804 0.1366 0.3554 0.3342 0.1653 0.1677 0.1740 0.1829 0.3072 0.2999 0.1991 0.2132 0.2750 0.2690 0.2389 0.2498 0.2498 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.95623687 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399858.81916733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82985672 PAW double counting = 62523.21482210 -60903.00120427 entropy T*S EENTRO = 0.00236269 eigenvalues EBANDS = -2636.51145436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03042630 eV energy without entropy = -417.03278899 energy(sigma->0) = -417.03121386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10790 total energy-change (2. order) :-0.1811356E-01 (-0.3640065E-04) number of electron 674.0000015 magnetization -0.0697674 augmentation part 200.1764579 magnetization -0.0484109 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.226222 electrons x Angstroem Tr[quadrupol] -14404.329736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001497 eV added-field ion interaction 8.823505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82548E-02 rms(broyden)= 0.82543E-02 rms(prec ) = 0.95902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5812 22.9412 11.0322 3.7902 2.4623 2.4623 2.4542 2.4542 1.4940 1.4940 1.2223 1.2223 0.7926 0.7926 0.6450 0.6450 0.7276 0.7276 0.5339 0.5339 0.6020 0.5387 0.4367 0.4175 0.3832 0.1306 0.3501 0.3229 0.1653 0.1677 0.1742 0.1829 0.3044 0.2930 0.2132 0.1991 0.2747 0.2390 0.2440 0.2498 0.2498 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.47418826 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399861.88621631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82326238 PAW double counting = 62517.13487277 -60896.88672482 entropy T*S EENTRO = 0.00253979 eigenvalues EBANDS = -2633.00858320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04853986 eV energy without entropy = -417.05107965 energy(sigma->0) = -417.04938645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10063 total energy-change (2. order) :-0.2119044E-01 (-0.2172849E-04) number of electron 674.0000015 magnetization -0.0501358 augmentation part 200.1764913 magnetization -0.0281221 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.221072 electrons x Angstroem Tr[quadrupol] -14404.348065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001430 eV added-field ion interaction 8.622610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68266E-02 rms(broyden)= 0.68264E-02 rms(prec ) = 0.79945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5853 22.9160 11.6424 4.0738 2.4523 2.4523 2.5222 2.5222 1.5415 1.5415 1.2948 1.2948 0.8030 0.8030 0.6462 0.6462 0.7616 0.7616 0.6485 0.5343 0.5343 0.5299 0.5299 0.4176 0.3827 0.1303 0.3547 0.3381 0.3102 0.3019 0.1653 0.1677 0.1741 0.1829 0.1991 0.2134 0.2816 0.2734 0.2389 0.2537 0.2496 0.2496 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.27336024 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399862.58238072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80659194 PAW double counting = 62517.20024838 -60896.95016571 entropy T*S EENTRO = 0.00254365 eigenvalues EBANDS = -2632.11804934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06973030 eV energy without entropy = -417.07227395 energy(sigma->0) = -417.07057819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9445 total energy-change (2. order) :-0.1226728E-01 (-0.1397600E-04) number of electron 674.0000015 magnetization -0.0359883 augmentation part 200.1763414 magnetization -0.0194856 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.218556 electrons x Angstroem Tr[quadrupol] -14404.389249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001397 eV added-field ion interaction 9.176592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34432E-02 rms(broyden)= 0.34430E-02 rms(prec ) = 0.35445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5802 22.8975 11.9250 4.3045 2.4602 2.4602 2.5380 2.5380 1.5751 1.5751 1.3060 1.3060 0.8822 0.8822 0.7998 0.7998 0.6399 0.6399 0.6724 0.5674 0.5674 0.5680 0.5680 0.4177 0.3816 0.3816 0.1320 0.3468 0.3300 0.1653 0.1677 0.1737 0.1829 0.3086 0.3011 0.1992 0.2129 0.2742 0.2742 0.2390 0.2499 0.2499 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.82737496 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399862.95794865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79628493 PAW double counting = 62517.80281326 -60897.55074977 entropy T*S EENTRO = 0.00255866 eigenvalues EBANDS = -2632.30045222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08199758 eV energy without entropy = -417.08455624 energy(sigma->0) = -417.08285047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8124 total energy-change (2. order) :-0.3238675E-02 (-0.4479534E-05) number of electron 674.0000015 magnetization -0.0252524 augmentation part 200.1759945 magnetization -0.0128262 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.216998 electrons x Angstroem Tr[quadrupol] -14404.426654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction 9.758583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22344E-02 rms(broyden)= 0.22342E-02 rms(prec ) = 0.23169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5703 22.8488 12.0641 4.4509 2.4665 2.4665 2.5526 2.5526 1.5536 1.5536 1.3100 1.3100 1.3240 0.8059 0.8059 0.8202 0.6345 0.6345 0.6922 0.5821 0.5821 0.6191 0.5214 0.4376 0.4376 0.1340 0.3856 0.3856 0.3507 0.1653 0.1677 0.1737 0.1829 0.3265 0.1992 0.2988 0.3075 0.2130 0.2757 0.2724 0.2390 0.2444 0.2444 0.2499 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.40938529 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.27484610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79403919 PAW double counting = 62518.31473749 -60898.06089735 entropy T*S EENTRO = 0.00255820 eigenvalues EBANDS = -2632.56833423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08523625 eV energy without entropy = -417.08779446 energy(sigma->0) = -417.08608899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7144 total energy-change (2. order) :-0.9466155E-03 (-0.1906177E-05) number of electron 674.0000015 magnetization -0.0158508 augmentation part 200.1757940 magnetization -0.0067371 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.216071 electrons x Angstroem Tr[quadrupol] -14404.492952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001366 eV added-field ion interaction 11.006270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16524E-02 rms(broyden)= 0.16522E-02 rms(prec ) = 0.17987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5516 20.9107 11.8648 4.1026 1.9524 1.9524 2.3438 2.3438 1.8527 1.2087 1.0465 1.0465 0.7554 0.7554 0.8760 0.7730 0.7730 0.6028 0.6028 0.5234 0.5234 0.4441 0.1217 0.3877 0.3519 0.3519 0.1724 0.1654 0.1677 0.1830 0.1993 0.3245 0.3060 0.3042 0.2737 0.2725 0.2349 0.2530 0.2495 0.2449 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.65708460 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.50569490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79411991 PAW double counting = 62518.46012664 -60898.20371534 entropy T*S EENTRO = 0.00256123 eigenvalues EBANDS = -2633.58878627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08618287 eV energy without entropy = -417.08874410 energy(sigma->0) = -417.08703661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6787 total energy-change (2. order) :-0.4303014E-03 (-0.1214707E-05) number of electron 674.0000015 magnetization -0.0150618 augmentation part 200.1757514 magnetization -0.0088034 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.215436 electrons x Angstroem Tr[quadrupol] -14404.625600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001358 eV added-field ion interaction 13.545015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12892E-02 rms(broyden)= 0.12889E-02 rms(prec ) = 0.13934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 21.1014 11.9337 4.1274 1.9718 1.9718 2.3892 2.3892 1.9767 1.1175 1.1175 1.0453 0.7563 0.7563 0.8948 0.8948 0.8576 0.6271 0.6271 0.5396 0.5396 0.4480 0.1232 0.3889 0.3571 0.3532 0.1724 0.1655 0.1676 0.1829 0.1993 0.3300 0.3065 0.3044 0.2910 0.2297 0.2739 0.2696 0.2544 0.2495 0.2441 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.19583760 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.72082032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79464673 PAW double counting = 62518.58013582 -60898.32289676 entropy T*S EENTRO = 0.00257233 eigenvalues EBANDS = -2635.91420983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08661317 eV energy without entropy = -417.08918550 energy(sigma->0) = -417.08747062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5694 total energy-change (2. order) :-0.3029449E-03 (-0.4421147E-06) number of electron 674.0000015 magnetization -0.0117910 augmentation part 200.1760019 magnetization -0.0061176 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.215575 electrons x Angstroem Tr[quadrupol] -14404.687369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001360 eV added-field ion interaction 14.840187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10110E-02 rms(broyden)= 0.10107E-02 rms(prec ) = 0.10536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 21.0781 12.0079 4.2091 2.5529 2.5529 1.9520 1.9520 2.0399 1.2985 1.2985 0.9908 0.9908 0.7480 0.7480 0.9065 0.8590 0.6540 0.6540 0.6154 0.5894 0.5035 0.4482 0.1198 0.3853 0.3509 0.3509 0.1726 0.1655 0.1676 0.1830 0.2005 0.1969 0.3201 0.3066 0.3040 0.2762 0.2716 0.2580 0.2494 0.2455 0.2455 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.49100767 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.69059198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79404603 PAW double counting = 62518.53813622 -60898.28083963 entropy T*S EENTRO = 0.00256870 eigenvalues EBANDS = -2637.23936440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08691612 eV energy without entropy = -417.08948481 energy(sigma->0) = -417.08777235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5140 total energy-change (2. order) :-0.2108322E-03 (-0.3330513E-06) number of electron 674.0000015 magnetization -0.0113022 augmentation part 200.1759740 magnetization -0.0070930 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.215742 electrons x Angstroem Tr[quadrupol] -14404.716650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001362 eV added-field ion interaction 15.495375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96198E-03 rms(broyden)= 0.96171E-03 rms(prec ) = 0.10793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 21.2460 12.0467 4.2000 2.6173 2.6173 1.9697 1.9697 2.1086 1.4107 1.4107 0.9963 0.9963 0.7548 0.7548 0.8982 0.8592 0.7502 0.6315 0.6315 0.5883 0.4729 0.4729 0.4595 0.1156 0.3793 0.3540 0.3467 0.1725 0.1654 0.1676 0.1828 0.2007 0.1940 0.3172 0.3064 0.3025 0.2762 0.2715 0.2558 0.2493 0.2443 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.14619345 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.74399974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79426035 PAW double counting = 62518.63595165 -60898.37919576 entropy T*S EENTRO = 0.00257200 eigenvalues EBANDS = -2637.84103016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08712695 eV energy without entropy = -417.08969894 energy(sigma->0) = -417.08798428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.1243784E-03 (-0.1098572E-06) number of electron 674.0000015 magnetization -0.0064695 augmentation part 200.1759812 magnetization -0.0026464 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.216048 electrons x Angstroem Tr[quadrupol] -14404.646051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001366 eV added-field ion interaction 14.228131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86113E-03 rms(broyden)= 0.86084E-03 rms(prec ) = 0.90930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5366 21.3842 12.0514 4.2567 3.0481 1.9997 1.9997 2.4139 2.3067 1.5942 1.3352 1.3352 0.9769 0.9769 0.7213 0.7213 0.8735 0.7769 0.6844 0.6267 0.6267 0.5498 0.5498 0.4514 0.1175 0.3884 0.3775 0.3535 0.1655 0.1724 0.1676 0.1995 0.1831 0.1906 0.3309 0.3141 0.3063 0.2962 0.2764 0.2713 0.2549 0.2492 0.2453 0.2453 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.87894532 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.72537339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79422998 PAW double counting = 62518.66511215 -60898.40893774 entropy T*S EENTRO = 0.00257081 eigenvalues EBANDS = -2636.59191973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08725133 eV energy without entropy = -417.08982214 energy(sigma->0) = -417.08810827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4577 total energy-change (2. order) :-0.1644252E-03 (-0.1939265E-06) number of electron 674.0000015 magnetization -0.0062670 augmentation part 200.1759098 magnetization -0.0036382 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.216338 electrons x Angstroem Tr[quadrupol] -14404.638805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001369 eV added-field ion interaction 14.247205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49479E-03 rms(broyden)= 0.49430E-03 rms(prec ) = 0.52289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2374 11.7196 7.8351 2.8553 2.8553 2.4515 1.7891 1.7891 1.8837 1.8837 1.3269 1.3269 1.0704 0.6541 0.6541 0.7850 0.7392 0.7392 0.5951 0.5601 0.5601 0.5271 0.1242 0.3887 0.3683 0.3611 0.1727 0.1654 0.1675 0.1833 0.1884 0.3270 0.3158 0.3111 0.2939 0.2744 0.2702 0.2403 0.2514 0.2451 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.89801558 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.69671346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79419668 PAW double counting = 62518.75431117 -60898.49893890 entropy T*S EENTRO = 0.00256896 eigenvalues EBANDS = -2636.63897703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08741575 eV energy without entropy = -417.08998471 energy(sigma->0) = -417.08827207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3640 total energy-change (2. order) :-0.1299218E-03 (-0.8397499E-07) number of electron 674.0000015 magnetization -0.0057388 augmentation part 200.1759036 magnetization -0.0033507 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.216503 electrons x Angstroem Tr[quadrupol] -14404.634071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001371 eV added-field ion interaction 14.258084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40517E-03 rms(broyden)= 0.40457E-03 rms(prec ) = 0.41824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 11.7207 7.5953 3.1894 3.1894 1.8249 1.8249 2.4258 2.0563 1.9499 1.3192 1.3192 1.0750 0.6611 0.6611 0.7929 0.7929 0.7339 0.6328 0.5900 0.5556 0.5556 0.1245 0.3989 0.3832 0.1654 0.1675 0.1727 0.1832 0.1898 0.3615 0.3510 0.3156 0.3156 0.3092 0.2883 0.2737 0.2703 0.2400 0.2519 0.2450 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.90889261 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.66330611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79404838 PAW double counting = 62518.73224847 -60898.47704046 entropy T*S EENTRO = 0.00256887 eigenvalues EBANDS = -2636.68307870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08754567 eV energy without entropy = -417.09011455 energy(sigma->0) = -417.08840196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3604 total energy-change (2. order) :-0.1211634E-03 (-0.7661530E-07) number of electron 674.0000015 magnetization -0.0035757 augmentation part 200.1758855 magnetization -0.0014551 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.216624 electrons x Angstroem Tr[quadrupol] -14404.630175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001373 eV added-field ion interaction 14.266076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40491E-03 rms(broyden)= 0.40431E-03 rms(prec ) = 0.42042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2346 11.7206 7.5230 3.8492 3.1690 1.7648 1.7648 2.4551 2.2472 1.8452 1.3321 1.3321 1.1866 0.6590 0.6590 0.8499 0.8015 0.7253 0.6959 0.5877 0.5560 0.5560 0.4449 0.1246 0.3872 0.3658 0.3658 0.1654 0.1676 0.1724 0.1829 0.1829 0.3284 0.3138 0.3138 0.2173 0.2927 0.2750 0.2703 0.2581 0.2514 0.2446 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.91688321 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.66460442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79403266 PAW double counting = 62518.71319428 -60898.45814328 entropy T*S EENTRO = 0.00256423 eigenvalues EBANDS = -2636.68971478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08766684 eV energy without entropy = -417.09023107 energy(sigma->0) = -417.08852158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3423 total energy-change (2. order) :-0.7655004E-04 (-0.6006171E-07) number of electron 674.0000015 magnetization -0.0027731 augmentation part 200.1758343 magnetization -0.0012836 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.216424 electrons x Angstroem Tr[quadrupol] -14404.758882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction 16.835800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28901E-03 rms(broyden)= 0.28817E-03 rms(prec ) = 0.32495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2404 11.7485 6.7438 5.0704 3.1245 1.7475 1.7475 2.4942 2.3209 1.8034 1.5921 1.2341 1.2341 1.1276 0.6597 0.6597 0.7782 0.7782 0.7203 0.6214 0.5816 0.5515 0.5515 0.1243 0.3921 0.1676 0.1654 0.1727 0.1763 0.1920 0.1835 0.3684 0.3684 0.3544 0.3267 0.3133 0.3133 0.2898 0.2750 0.2703 0.2446 0.2476 0.2503 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.48661036 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.68913705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79413669 PAW double counting = 62518.69515595 -60898.44013893 entropy T*S EENTRO = 0.00256700 eigenvalues EBANDS = -2639.23505867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08774339 eV energy without entropy = -417.09031039 energy(sigma->0) = -417.08859905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1082358E-03 (-0.4105701E-07) number of electron 674.0000015 magnetization -0.0028020 augmentation part 200.1758361 magnetization -0.0016585 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.216532 electrons x Angstroem Tr[quadrupol] -14404.820855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001372 eV added-field ion interaction 18.136293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20331E-03 rms(broyden)= 0.20211E-03 rms(prec ) = 0.21044E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2661 11.7991 6.4747 6.4747 3.1420 1.7123 1.7123 2.5618 2.3350 1.9721 1.8911 1.2727 1.2727 1.1658 0.6908 0.6908 0.7786 0.7786 0.7217 0.6399 0.5844 0.5590 0.5590 0.5171 0.1086 0.3914 0.1654 0.1676 0.1738 0.1749 0.1833 0.1919 0.3680 0.3598 0.3483 0.3252 0.3131 0.3057 0.2888 0.2744 0.2702 0.2443 0.2476 0.2503 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.78710145 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.67643489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79408219 PAW double counting = 62518.67201314 -60898.41709618 entropy T*S EENTRO = 0.00256584 eigenvalues EBANDS = -2640.54820443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08785162 eV energy without entropy = -417.09041747 energy(sigma->0) = -417.08870690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3311 total energy-change (2. order) :-0.1081967E-03 (-0.6010511E-07) number of electron 674.0000015 magnetization -0.0013018 augmentation part 200.1758318 magnetization -0.0003647 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.216727 electrons x Angstroem Tr[quadrupol] -14404.816950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction 18.152593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24610E-03 rms(broyden)= 0.24511E-03 rms(prec ) = 0.31794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 11.7659 5.9930 5.9930 3.1283 2.5005 2.3545 1.9332 1.1096 1.1096 1.3569 1.2073 1.2073 0.8255 0.8074 0.7562 0.7223 0.7223 0.5404 0.5404 0.6220 0.5457 0.0824 0.3818 0.3917 0.3650 0.1654 0.1675 0.1773 0.1831 0.1961 0.3346 0.3198 0.3029 0.3029 0.2898 0.2669 0.2711 0.2457 0.2480 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.80339867 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.65797660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79402461 PAW double counting = 62518.65039009 -60898.39545619 entropy T*S EENTRO = 0.00256535 eigenvalues EBANDS = -2640.58302701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08795982 eV energy without entropy = -417.09052517 energy(sigma->0) = -417.08881494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3497 total energy-change (2. order) :-0.5040702E-04 (-0.5972312E-07) number of electron 674.0000015 magnetization -0.0020930 augmentation part 200.1758152 magnetization -0.0016045 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.217210 electrons x Angstroem Tr[quadrupol] -14404.387547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001380 eV added-field ion interaction 9.768120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37626E-03 rms(broyden)= 0.37561E-03 rms(prec ) = 0.55354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 11.7868 6.1565 6.1565 3.5006 2.6666 2.3576 1.9459 1.1276 1.1276 1.3623 1.2281 1.2281 0.8138 0.8138 0.8475 0.7700 0.7019 0.6659 0.5241 0.5241 0.5897 0.0564 0.5132 0.4021 0.3887 0.3592 0.1654 0.1675 0.1779 0.1831 0.1961 0.3334 0.3170 0.3018 0.2987 0.2871 0.2669 0.2711 0.2457 0.2478 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.41892014 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.65133918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79406854 PAW double counting = 62518.66565307 -60898.41069869 entropy T*S EENTRO = 0.00256491 eigenvalues EBANDS = -2632.20530027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08801023 eV energy without entropy = -417.09057514 energy(sigma->0) = -417.08886520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2478 total energy-change (2. order) :-0.1533535E-04 (-0.1183425E-07) number of electron 674.0000015 magnetization -0.0013720 augmentation part 200.1758122 magnetization -0.0007187 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.217243 electrons x Angstroem Tr[quadrupol] -14404.189823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001381 eV added-field ion interaction 5.880595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21632E-03 rms(broyden)= 0.21520E-03 rms(prec ) = 0.30879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2741 11.8267 6.2313 6.2313 3.6583 2.6569 2.3997 2.0864 1.1444 1.1444 1.3792 1.2297 1.2297 0.9863 0.0479 0.7835 0.7835 0.7706 0.7706 0.5466 0.5466 0.6879 0.6134 0.5504 0.4052 0.3888 0.1654 0.1674 0.1779 0.1831 0.1965 0.3619 0.3477 0.3316 0.3196 0.3003 0.2977 0.2856 0.2660 0.2703 0.2454 0.2486 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.53139452 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.64226954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79403007 PAW double counting = 62518.64851660 -60898.39349528 entropy T*S EENTRO = 0.00256551 eigenvalues EBANDS = -2628.32688870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08802556 eV energy without entropy = -417.09059108 energy(sigma->0) = -417.08888073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2779 total energy-change (2. order) :-0.1719451E-04 (-0.2293264E-07) number of electron 674.0000015 magnetization -0.0020653 augmentation part 200.1757837 magnetization -0.0016329 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.217042 electrons x Angstroem Tr[quadrupol] -14404.123281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction 4.580007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22605E-03 rms(broyden)= 0.22495E-03 rms(prec ) = 0.30879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 11.8286 6.5427 6.5427 3.6718 2.7312 2.3964 2.0667 1.1390 1.1390 1.3778 1.2623 1.2623 0.9117 0.9117 0.9089 0.8323 0.8060 0.0116 0.6926 0.6185 0.6185 0.5002 0.5002 0.5266 0.3942 0.3876 0.1654 0.1674 0.1846 0.1846 0.1777 0.3615 0.3351 0.3173 0.2301 0.3011 0.2986 0.2885 0.2724 0.2657 0.2459 0.2503 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.23080883 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.63769603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79402814 PAW double counting = 62518.65732802 -60898.40225899 entropy T*S EENTRO = 0.00256420 eigenvalues EBANDS = -2627.03093819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08804276 eV energy without entropy = -417.09060695 energy(sigma->0) = -417.08889749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2281 total energy-change (2. order) :-0.1212767E-04 (-0.6772487E-08) number of electron 674.0000015 magnetization -0.0012965 augmentation part 200.1757908 magnetization -0.0007609 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.216936 electrons x Angstroem Tr[quadrupol] -14404.090390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001377 eV added-field ion interaction 3.930520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20291E-03 rms(broyden)= 0.20172E-03 rms(prec ) = 0.27638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 11.8318 7.1775 6.1297 3.6530 2.8592 2.4099 2.1323 1.2129 1.2129 1.3789 1.2837 1.2837 1.1899 0.9393 0.9393 0.8080 0.8080 0.0138 0.5045 0.5045 0.6813 0.6573 0.6168 0.5846 0.4924 0.3959 0.3876 0.1654 0.1675 0.1758 0.1809 0.1809 0.3594 0.3343 0.2176 0.3126 0.3020 0.2987 0.2913 0.2660 0.2721 0.2460 0.2488 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.58132390 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.64555609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79401481 PAW double counting = 62518.65111968 -60898.39611762 entropy T*S EENTRO = 0.00256539 eigenvalues EBANDS = -2626.37352622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08805488 eV energy without entropy = -417.09062027 energy(sigma->0) = -417.08891001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2605 total energy-change (2. order) :-0.1124577E-04 (-0.1709585E-07) number of electron 674.0000015 magnetization -0.0004249 augmentation part 200.1757887 magnetization -0.0001103 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.216815 electrons x Angstroem Tr[quadrupol] -14404.122713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001375 eV added-field ion interaction 4.575229 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21030E-03 rms(broyden)= 0.20915E-03 rms(prec ) = 0.29684E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 11.8259 6.5228 3.3841 3.3163 2.5155 1.9489 1.7908 1.7646 1.4197 1.1788 1.1788 0.9903 0.9903 0.0096 0.8595 0.7769 0.7517 0.6782 0.6228 0.6228 0.6134 0.5412 0.4123 0.1654 0.1673 0.1743 0.1791 0.3858 0.3621 0.2191 0.3297 0.2452 0.2513 0.2513 0.2723 0.2814 0.3105 0.2998 0.2998 0.2963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.22603421 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.65096241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79403766 PAW double counting = 62518.66285273 -60898.40788828 entropy T*S EENTRO = 0.00256432 eigenvalues EBANDS = -2627.01282563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08806613 eV energy without entropy = -417.09063045 energy(sigma->0) = -417.08892090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2230 total energy-change (2. order) :-0.2270172E-05 (-0.6244426E-08) number of electron 674.0000015 magnetization -0.0004249 augmentation part 200.1757887 magnetization -0.0001103 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.216790 electrons x Angstroem Tr[quadrupol] -14404.122609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001375 eV added-field ion interaction 4.574682 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.22548770 Ewald energy TEWEN = 350037.34748795 -Hartree energ DENC = -399863.65743674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79407257 PAW double counting = 62518.67554045 -60898.42060241 entropy T*S EENTRO = 0.00256478 eigenvalues EBANDS = -2627.00581601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08806840 eV energy without entropy = -417.09063318 energy(sigma->0) = -417.08892333 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0070 2 -74.0056 3 -74.0077 4 -74.0038 5 -74.0024 6 -73.9863 7 -74.0043 8 -74.0021 9 -73.9875 10 -74.0028 11 -74.0047 12 -74.0036 13 -73.9870 14 -74.0017 15 -74.0021 16 -73.9871 17 -74.5089 18 -74.5015 19 -74.5089 20 -74.4921 21 -74.5072 22 -74.4930 23 -74.5029 24 -74.4726 25 -74.5081 26 -74.5106 27 -74.4944 28 -74.4798 29 -74.5231 30 -74.5180 31 -74.4756 32 -74.5189 33 -74.4726 34 -74.4640 35 -74.4853 36 -74.4764 37 -74.4741 38 -74.4794 39 -74.4800 40 -74.4740 41 -74.4744 42 -74.4836 43 -74.4807 44 -74.4796 45 -74.4780 46 -74.4835 47 -74.4802 48 -74.4718 49 -74.0197 50 -73.9504 51 -74.2883 52 -73.9579 53 -73.9530 54 -73.9725 55 -73.9472 56 -73.9877 57 -73.9515 58 -73.9526 59 -73.9682 60 -73.9819 61 -73.9815 62 -73.9660 63 -73.9886 64 -73.9811 65 -41.5205 66 -41.2713 67 -40.0260 68 -40.8062 69 -78.1832 70 -77.3360 71 -75.7383 72 -76.1195 73 -94.1360 E-fermi : -0.3123 XC(G=0): -5.1525 alpha+bet : -5.3770 Fermi energy: -0.3123331099 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.3531 1.00000 2 -22.6531 1.00000 3 -21.6633 1.00000 4 -20.6224 1.00000 5 -10.3557 1.00000 6 -10.1654 1.00000 7 -9.9384 1.00000 8 -9.6671 1.00000 9 -8.5891 1.00000 10 -8.1097 1.00000 11 -8.1043 1.00000 12 -8.1025 1.00000 13 -8.0984 1.00000 14 -8.0924 1.00000 15 -8.0909 1.00000 16 -7.8207 1.00000 17 -7.4602 1.00000 18 -7.4072 1.00000 19 -7.2018 1.00000 20 -7.1686 1.00000 21 -7.1644 1.00000 22 -7.1176 1.00000 23 -7.0254 1.00000 24 -7.0239 1.00000 25 -7.0228 1.00000 26 -7.0184 1.00000 27 -7.0166 1.00000 28 -7.0147 1.00000 29 -7.0133 1.00000 30 -7.0112 1.00000 31 -6.8635 1.00000 32 -6.5638 1.00000 33 -6.5599 1.00000 34 -6.5545 1.00000 35 -6.2947 1.00000 36 -6.2713 1.00000 37 -6.2708 1.00000 38 -6.2697 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) -37.67558 E6 (eV) : -19.9061 E8 (eV) : -17.7695 % 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 385616.07286384836.24115************ -216.48405 360.52610 158.97456 Hartree395754.92310395151.63554************ -79.98008 232.31731 189.55488 E(xc) -2991.96830 -2992.73666 -3011.28824 -0.52782 0.46420 -0.17737 Local ************************799282.53340 266.98579 -583.99455 -360.15355 n-local 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-.277E+01 0.749E-04 0.140E-03 0.106E-02 ----------------------------------------------------------------------------------------------- -.154E+02 0.134E+01 0.398E+02 -.185E-12 -.256E-12 -.396E-10 0.154E+02 -.134E+01 -.396E+02 0.642E-03 0.434E-03 -.260E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08691 6.40110 29.05112 -0.007374 0.007076 -0.220923 9.70108 8.80142 29.05111 -0.001750 -0.003313 -0.223112 8.31525 6.40109 29.05114 0.004647 0.006914 -0.218464 6.92935 8.80146 29.05093 -0.002019 0.003859 -0.253432 12.47274 4.00065 29.05114 -0.012943 -0.003997 -0.216714 11.08680 1.60023 29.05092 -0.026248 -0.008661 -0.256151 9.70107 4.00066 29.05094 -0.002743 -0.001434 -0.251759 2.77171 1.60027 29.05113 -0.011106 -0.002119 -0.218840 15.24452 8.80159 29.05096 -0.002862 0.026364 -0.247929 13.85865 6.40117 29.05114 -0.005537 0.018597 -0.217640 12.47281 8.80147 29.05095 -0.000076 0.004935 -0.249833 5.54351 6.40115 29.05115 0.001581 0.015654 -0.215304 8.31535 1.60023 29.05093 0.020128 -0.008725 -0.253859 6.92944 4.00066 29.05114 0.012216 -0.001128 -0.216491 5.54356 1.60024 29.05114 0.010239 -0.007693 -0.217137 4.15763 4.00068 29.05102 -0.002627 0.002428 -0.237809 12.47271 7.20099 2.26426 -0.008135 -0.028343 0.202547 11.08699 4.80083 2.26421 0.015484 0.010563 0.195477 9.70105 7.20109 2.26454 0.002619 -0.010554 0.252246 2.77204 4.80048 2.26502 0.053596 -0.049828 0.334210 11.08678 9.60149 2.26422 -0.020047 -0.008107 0.197034 4.15745 2.40070 2.26490 -0.023191 0.054085 0.313409 8.31530 9.60153 2.26415 0.021846 -0.000550 0.184487 1.38641 2.40065 2.26463 0.093962 0.045000 0.265759 8.31522 4.80087 2.26414 0.008411 0.017401 0.183645 6.92942 7.20113 2.26418 0.018017 -0.004104 0.189689 5.54309 4.80055 2.26475 -0.061245 -0.037633 0.287638 4.15757 7.20066 2.26440 -0.002355 -0.083886 0.226680 9.70117 2.40018 2.26419 0.023073 -0.034266 0.191052 8.31529 0.00008 2.26420 0.019725 0.013582 0.192234 6.92891 2.40052 2.26436 -0.068648 0.023799 0.220605 11.08687 0.00010 2.26412 -0.004023 0.017266 0.178582 5.53373 3.19802 4.53556 -0.002737 0.005912 0.001704 4.15975 5.58854 4.54137 0.001535 -0.005617 0.010709 2.78477 3.20184 4.54987 0.003397 0.003076 0.004950 12.47329 5.59680 4.52323 0.004847 -0.005071 0.022478 6.93546 0.79629 4.51658 -0.000988 0.006260 0.026411 11.09126 7.99601 4.52090 0.006158 0.006817 0.016458 4.15892 0.79085 4.52072 0.001078 0.011260 0.025230 13.86384 7.99712 4.51566 0.001881 0.000007 0.027010 9.70260 5.59323 4.52434 0.001571 -0.008901 0.015004 8.32186 3.18914 4.51035 -0.004094 -0.002072 0.025437 6.93398 5.60023 4.51701 -0.006934 -0.009030 0.022395 11.09188 3.19307 4.51636 -0.000672 -0.002974 0.028644 8.31579 7.99581 4.52228 -0.007598 0.006504 0.017326 1.38580 0.79725 4.51586 -0.001531 0.005376 0.023122 5.54198 8.00000 4.51336 -0.003696 -0.000623 0.029030 9.70360 0.79446 4.52713 0.002123 0.005793 0.017873 6.95741 3.98589 6.78095 -0.009921 0.016514 0.052326 5.55659 1.56496 6.81339 -0.008620 0.017703 0.003735 4.15941 3.98154 6.88559 0.007784 -0.004286 -0.146188 8.32289 1.58476 6.83383 0.001757 0.004570 -0.009851 5.55911 6.40896 6.81137 -0.004959 -0.027389 0.013601 15.24827 8.79103 6.82708 0.003645 0.008591 -0.020348 13.85107 6.40501 6.82001 0.007415 -0.013638 -0.007984 12.47872 8.78770 6.82431 -0.003867 -0.000888 -0.021668 2.76601 1.56611 6.81613 0.009787 0.017290 -0.000477 12.45435 3.99077 6.82023 0.018306 -0.001965 -0.008875 11.08923 1.58739 6.82665 -0.008077 -0.004845 -0.014445 9.70852 3.98792 6.82895 -0.008950 0.003558 -0.015894 9.70522 8.78234 6.82547 -0.004594 0.001039 -0.019474 8.32338 6.39101 6.83737 -0.008104 -0.009808 0.005548 6.93281 8.78818 6.82361 0.001680 -0.002205 -0.022134 11.08689 6.39078 6.82801 -0.001629 -0.000667 -0.019753 7.22066 3.38810 9.60768 0.174455 -0.258800 -0.014060 7.21674 4.88978 9.25336 0.208416 0.328029 -0.502768 5.18535 4.14093 9.39138 -0.411925 -0.008245 -0.150581 3.78748 4.90828 9.32055 -0.026929 0.012214 0.040288 6.77983 4.23176 9.83866 -0.644876 0.009742 -2.092101 4.21554 4.05283 9.11645 0.118794 -0.008578 0.139116 8.46984 4.46201 11.73350 1.175518 0.690272 0.099033 6.44445 5.69188 12.50324 -0.683217 2.824653 0.610836 7.04655 4.57078 11.90076 0.061154 -3.582759 1.888442 ----------------------------------------------------------------------------------- total drift: 0.000035 0.000277 -0.003905 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7636441931 eV energy without entropy= -454.7662089709 energy(sigma->0) = -454.76449912 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.218 7.204 7.798 2 0.377 0.218 7.204 7.798 3 0.377 0.218 7.204 7.798 4 0.376 0.217 7.204 7.798 5 0.376 0.218 7.204 7.798 6 0.377 0.217 7.206 7.799 7 0.376 0.217 7.204 7.798 8 0.376 0.218 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.218 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.218 7.204 7.798 15 0.376 0.218 7.204 7.798 16 0.377 0.217 7.204 7.799 17 0.367 0.277 7.198 7.842 18 0.367 0.277 7.199 7.843 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.199 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.203 7.845 32 0.367 0.277 7.197 7.842 33 0.366 0.273 7.197 7.835 34 0.365 0.272 7.197 7.833 35 0.365 0.273 7.193 7.831 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.271 7.198 7.834 42 0.366 0.273 7.199 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.618 0.353 2.122 66 1.148 0.634 0.351 2.133 67 1.128 0.700 0.328 2.155 68 1.167 0.622 0.349 2.139 69 0.149 0.644 0.000 0.793 70 0.147 0.639 0.000 0.786 71 0.154 0.628 0.000 0.782 72 0.154 0.630 0.000 0.784 73 0.523 0.702 0.130 1.355 -------------------------------------------------- tot 29.45 21.55 462.37 513.37 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): 5934.551 User time (sec): 4719.692 System time (sec): 1214.859 Elapsed time (sec): 5939.658 Maximum memory used (kb): 216340. Average memory used (kb): N/A Minor page faults: 140443 Major page faults: 0 Voluntary context switches: 3425