vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.03 00:10:15 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 5 2.77 10 2.77 11 2.77 7 2.77 17 2.77 18 2.77 19 2.78 2 0.417 0.917 1.000- 8 2.77 1 2.77 3 2.77 4 2.77 15 2.77 11 2.77 21 2.77 23 2.77 19 2.78 3 0.417 0.667 1.000- 1 2.77 14 2.77 7 2.77 2 2.77 12 2.77 4 2.77 25 2.77 26 2.77 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 26 2.77 32 2.78 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.77 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.77 32 2.77 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 13 2.77 1 2.77 6 2.77 25 2.77 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.78 22 2.78 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 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.77 17 2.77 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.77 30 2.77 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.77 21 2.77 22 2.78 16 0.167 0.417 1.000- 12 2.77 14 2.77 8 2.77 15 2.77 5 2.77 10 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.77 10 2.77 11 2.78 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 20 2.77 29 2.77 1 2.77 5 2.77 7 2.78 19 0.500 0.750 0.078- 45 2.76 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 2.78 1 2.78 2 2.78 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 2.78 5 2.78 10 2.78 34 2.78 35 2.79 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.77 11 2.78 22 0.250 0.250 0.078- 39 2.77 20 2.77 27 2.77 24 2.77 33 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.77 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 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.77 14 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 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.78 12 2.78 14 2.78 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 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 48 2.77 6 2.77 13 2.77 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77 28 2.77 9 2.77 13 2.77 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.78 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 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 31 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 24 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 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 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 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 19 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 33 2.78 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 2.76 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 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 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 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 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.18 66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.338- 66 0.98 65 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.283 0.595 0.431- 73 0.398 0.474 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 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666680180 0.666682410 0.999936200 0.416682410 0.916679860 0.999936250 0.416684010 0.666680970 0.999938040 0.166683960 0.916679510 0.999931810 0.916672590 0.416674810 0.999930530 0.916667010 0.166664950 0.999927140 0.666680090 0.416681410 0.999930860 0.166678600 0.166671120 0.999931370 0.916671490 0.916703710 0.999930730 0.916671460 0.666700110 0.999932170 0.666682180 0.916681950 0.999930060 0.166678820 0.666694240 0.999935570 0.666706130 0.166669070 0.999929020 0.416697600 0.416677170 0.999934950 0.416700760 0.166670610 0.999932350 0.166684530 0.416681660 0.999926220 0.750014390 0.749987360 0.077966260 0.750013240 0.500025440 0.077964770 0.500017660 0.750001340 0.077978400 0.000078690 0.499964170 0.077999080 0.500000950 0.000003660 0.077964390 0.249967410 0.250064820 0.077993090 0.250029430 0.000007040 0.077962230 0.000058070 0.250046270 0.077980880 0.500007880 0.500031800 0.077963520 0.250031970 0.750004190 0.077963740 0.249978170 0.499974970 0.077991010 0.000046940 0.749937770 0.077974750 0.750044450 0.249972190 0.077963330 0.750024640 0.000024550 0.077964910 0.499954210 0.250030350 0.077972690 0.999992690 0.000024470 0.077962920 0.332595750 0.333086340 0.156093790 0.084193450 0.582036780 0.156295530 0.084457540 0.333482240 0.156578420 0.833616630 0.582911660 0.155670940 0.584102800 0.082940600 0.155447070 0.584015470 0.832791120 0.155594880 0.333949930 0.082382070 0.155584300 0.834038440 0.832902440 0.155417600 0.583888570 0.582544430 0.155714270 0.584542550 0.332156220 0.155235900 0.333801710 0.583262410 0.155463460 0.834186580 0.332564650 0.155437920 0.333690040 0.832770870 0.155643860 0.083489760 0.083042090 0.155421330 0.083284850 0.833201440 0.155341160 0.833873310 0.082751020 0.155812340 0.419985570 0.415148100 0.233434130 0.419710930 0.162992830 0.234512690 0.167863750 0.414672030 0.236976470 0.668192080 0.165056230 0.235217220 0.167693340 0.667485930 0.234451210 0.917568660 0.915588110 0.234986090 0.915801790 0.667078150 0.234742760 0.667939260 0.915239340 0.234889180 0.167949880 0.163113950 0.234602470 0.915544260 0.415643240 0.234745700 0.917566530 0.165329150 0.234968860 0.668022230 0.415345550 0.235049110 0.418057550 0.914683550 0.234929560 0.417947360 0.665625840 0.235341000 0.167689250 0.915291990 0.234867000 0.667219110 0.665604040 0.235017270 0.474794490 0.352573940 0.330814960 0.396092200 0.509313150 0.318469540 0.251822350 0.431162300 0.323272090 0.086042940 0.510897200 0.320828910 0.390857170 0.440792620 0.338358110 0.169482410 0.421935090 0.313812380 0.532221690 0.465035870 0.403782630 0.283388040 0.594690590 0.430762760 0.397801340 0.474200300 0.409717240 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 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66668018 0.66668241 0.99993620 0.41668241 0.91667986 0.99993625 0.41668401 0.66668097 0.99993804 0.16668396 0.91667951 0.99993181 0.91667259 0.41667481 0.99993053 0.91666701 0.16666495 0.99992714 0.66668009 0.41668141 0.99993086 0.16667860 0.16667112 0.99993137 0.91667149 0.91670371 0.99993073 0.91667146 0.66670011 0.99993217 0.66668218 0.91668195 0.99993006 0.16667882 0.66669424 0.99993557 0.66670613 0.16666907 0.99992902 0.41669760 0.41667717 0.99993495 0.41670076 0.16667061 0.99993235 0.16668453 0.41668166 0.99992622 0.75001439 0.74998736 0.07796626 0.75001324 0.50002544 0.07796477 0.50001766 0.75000134 0.07797840 0.00007869 0.49996417 0.07799908 0.50000095 0.00000366 0.07796439 0.24996741 0.25006482 0.07799309 0.25002943 0.00000704 0.07796223 0.00005807 0.25004627 0.07798088 0.50000788 0.50003180 0.07796352 0.25003197 0.75000419 0.07796374 0.24997817 0.49997497 0.07799101 0.00004694 0.74993777 0.07797475 0.75004445 0.24997219 0.07796333 0.75002464 0.00002455 0.07796491 0.49995421 0.25003035 0.07797269 0.99999269 0.00002447 0.07796292 0.33259575 0.33308634 0.15609379 0.08419345 0.58203678 0.15629553 0.08445754 0.33348224 0.15657842 0.83361663 0.58291166 0.15567094 0.58410280 0.08294060 0.15544707 0.58401547 0.83279112 0.15559488 0.33394993 0.08238207 0.15558430 0.83403844 0.83290244 0.15541760 0.58388857 0.58254443 0.15571427 0.58454255 0.33215622 0.15523590 0.33380171 0.58326241 0.15546346 0.83418658 0.33256465 0.15543792 0.33369004 0.83277087 0.15564386 0.08348976 0.08304209 0.15542133 0.08328485 0.83320144 0.15534116 0.83387331 0.08275102 0.15581234 0.41998557 0.41514810 0.23343413 0.41971093 0.16299283 0.23451269 0.16786375 0.41467203 0.23697647 0.66819208 0.16505623 0.23521722 0.16769334 0.66748593 0.23445121 0.91756866 0.91558811 0.23498609 0.91580179 0.66707815 0.23474276 0.66793926 0.91523934 0.23488918 0.16794988 0.16311395 0.23460247 0.91554426 0.41564324 0.23474570 0.91756653 0.16532915 0.23496886 0.66802223 0.41534555 0.23504911 0.41805755 0.91468355 0.23492956 0.41794736 0.66562584 0.23534100 0.16768925 0.91529199 0.23486700 0.66721911 0.66560404 0.23501727 0.47479449 0.35257394 0.33081496 0.39609220 0.50931315 0.31846954 0.25182235 0.43116230 0.32327209 0.08604294 0.51089720 0.32082891 0.39085717 0.44079262 0.33835811 0.16948241 0.42193509 0.31381238 0.53222169 0.46503587 0.40378263 0.28338804 0.59469059 0.43076276 0.39780134 0.47420030 0.40971724 position of ions in cartesian coordinates (Angst): 11.08713709 6.40117586 29.05055647 9.70128518 8.80153564 29.05055792 8.31544657 6.40116203 29.05060992 6.92957543 8.80153228 29.05042893 12.47287331 4.00071863 29.05039174 11.08689429 1.60023969 29.05029325 9.70126805 4.00078200 29.05040133 2.77188199 1.60029893 29.05041614 15.24474632 8.80176464 29.05039755 13.85886353 6.40134581 29.05043939 12.47301922 8.80155571 29.05037808 5.54373759 6.40128945 29.05053816 8.31562585 1.60027925 29.05034787 6.92971368 4.00074129 29.05052015 5.54384985 1.60029404 29.05044461 4.15786866 4.00078440 29.05026652 12.47285197 7.20103142 2.26510775 11.08718782 4.80101279 2.26506446 9.70124072 7.20116565 2.26546045 2.77239881 4.80042450 2.26606125 5.54348082 0.00003514 2.26505342 4.15758550 2.40100663 2.26588723 2.77209031 0.00006759 2.26499067 1.38676281 2.40082853 2.26553250 8.31543865 4.80107385 2.26502815 6.92969018 7.20119302 2.26503454 5.54306922 4.80052820 2.26582680 4.15776295 7.20055528 2.26535441 9.70137615 2.40011724 2.26502263 8.31558427 0.00023572 2.26506853 6.92897307 2.40067567 2.26529456 11.08695460 0.00023495 2.26501072 5.53390329 3.19814083 4.53490079 4.15993615 5.58844771 4.54076182 2.78501442 3.20194208 4.54898046 12.47356586 5.59684790 4.52261598 6.93566640 0.79635724 4.51611201 11.09145705 7.99607479 4.52040625 4.15915036 0.79099450 4.52009887 13.86405381 7.99714364 4.51525584 9.70282011 5.59332193 4.52387482 8.32205620 3.18921025 4.50997702 6.93411219 5.60021564 4.51658818 11.09209870 3.19313181 4.51584618 8.31601178 7.99588036 4.52182924 1.38598229 0.79733170 4.51536420 5.54218133 8.00001450 4.51303507 9.70379614 0.79453698 4.52672399 6.95769075 3.98605986 6.78182406 5.55683571 1.56498170 6.81315882 4.15980227 3.98148886 6.88473757 8.32315973 1.58479351 6.83362712 5.55937417 6.40889089 6.81137268 15.24850888 8.79105316 6.82691223 13.85131724 6.40497557 6.81984291 12.47895930 8.78770443 6.82409676 2.76625755 1.56614463 6.81576715 12.45464517 3.99081397 6.81992832 11.08946224 1.58741396 6.82641166 9.70874295 3.98795569 6.82874312 9.70546478 8.78236799 6.82526990 8.32360415 6.39103116 6.83722322 6.93302933 8.78820995 6.82345238 11.08713427 6.39082185 6.82781809 7.21847504 3.38525175 9.61097186 7.21478659 4.89018908 9.25230765 5.18205586 4.13982080 9.39183330 3.78608255 4.90539839 9.32085304 6.77690621 4.23228667 9.83011854 4.21801061 4.05122540 9.11700593 8.47859175 4.46505914 11.73085852 6.43853241 5.70994373 12.51469632 7.03908933 4.55305175 11.90327324 -------------------------------------------------------------------------------------------------------- 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 4762 (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) : 0.4223235E+04 (-0.2538748E+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] -14405.293187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792800 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400498.08071822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47906181 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00082840 eigenvalues EBANDS = 2457.91215661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.23486083 eV energy without entropy = 4223.23403243 energy(sigma->0) = 4223.23458470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327606E+04 (-0.3930499E+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] -14405.293187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792800 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400498.08071822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47906181 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00175931 eigenvalues EBANDS = -1869.69106171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.37094521 eV energy without entropy = -104.36918590 energy(sigma->0) = -104.37035877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3217110E+03 (-0.3012197E+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] -14405.293187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792800 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400498.08071822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47906181 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01423098 eigenvalues EBANDS = -2191.41808682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.08198002 eV energy without entropy = -426.09621100 energy(sigma->0) = -426.08672368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.8462522E+01 (-0.8338420E+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] -14405.293187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792800 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400498.08071822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47906181 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01164518 eigenvalues EBANDS = -2199.87802276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54450176 eV energy without entropy = -434.55614694 energy(sigma->0) = -434.54838349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2867314E+00 (-0.2860062E+00) number of electron 674.0000015 magnetization 69.8538764 augmentation part 188.5428946 magnetization 53.9887203 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.293187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10149E+02 rms(broyden)= 0.10149E+02 rms(prec ) = 0.10218E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792800 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400498.08071822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47906181 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01160847 eigenvalues EBANDS = -2200.16471748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83123320 eV energy without entropy = -434.84284167 energy(sigma->0) = -434.83510269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9684 total energy-change (2. order) : 0.5073288E+02 (-0.1077711E+02) number of electron 674.0000016 magnetization 66.8555015 augmentation part 199.1791900 magnetization 50.0767999 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.632089 electrons x Angstroem Tr[quadrupol] -14393.025621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011689 eV added-field ion interaction 11.453944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71079E+01 rms(broyden)= 0.71075E+01 rms(prec ) = 0.75440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 0.9540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.09443502 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399701.11997357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.70650931 PAW double counting = 52226.47470073 -50518.39539040 entropy T*S EENTRO = 0.01017415 eigenvalues EBANDS = -2874.29249062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.09835485 eV energy without entropy = -384.10852900 energy(sigma->0) = -384.10174624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11270 total energy-change (2. order) :-0.4010990E+03 (-0.4275703E+02) number of electron 674.0000014 magnetization 65.1881563 augmentation part 182.0581039 magnetization 47.3873991 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.298206 electrons x Angstroem Tr[quadrupol] -14409.518549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.160492 eV added-field ion interaction -151.711426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14610E+02 rms(broyden)= 0.14610E+02 rms(prec ) = 0.19455E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6465 1.1273 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1200.78026193 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400531.73374669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.71339412 PAW double counting = 56585.58367747 -54914.66938489 entropy T*S EENTRO = 0.01364453 eigenvalues EBANDS = -2233.30890819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -785.19738120 eV energy without entropy = -785.21102573 energy(sigma->0) = -785.20192937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10088 total energy-change (2. order) : 0.2833564E+03 (-0.1192811E+02) number of electron 674.0000016 magnetization 62.5823337 augmentation part 196.3378716 magnetization 49.9311903 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.722491 electrons x Angstroem Tr[quadrupol] -14406.854397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.216841 eV added-field ion interaction 81.825298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92012E+01 rms(broyden)= 0.92008E+01 rms(prec ) = 0.10477E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6540 1.4566 0.3427 0.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.26063664 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400189.32062847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.11971469 PAW double counting = 58675.53049172 -57030.47942408 entropy T*S EENTRO = 0.01168049 eigenvalues EBANDS = -2501.38708956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.84093805 eV energy without entropy = -501.85261854 energy(sigma->0) = -501.84483155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) : 0.9492612E+02 (-0.6688002E+01) number of electron 674.0000015 magnetization 60.4359100 augmentation part 201.1822016 magnetization 48.0260911 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.285462 electrons x Angstroem Tr[quadrupol] -14384.766377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002384 eV added-field ion interaction 6.024513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53424E+01 rms(broyden)= 0.53423E+01 rms(prec ) = 0.68171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 1.7178 0.5659 0.4233 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.67430890 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399555.60299110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.54921570 PAW double counting = 61230.12981567 -59612.33160201 entropy T*S EENTRO = 0.00458008 eigenvalues EBANDS = -2941.76182855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.91482078 eV energy without entropy = -406.91940086 energy(sigma->0) = -406.91634747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) : 0.1035819E+02 (-0.4229199E+01) number of electron 674.0000016 magnetization 58.8249497 augmentation part 200.0108048 magnetization 44.2417718 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.892668 electrons x Angstroem Tr[quadrupol] -14405.805429 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.104799 eV added-field ion interaction -51.237695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46531E+01 rms(broyden)= 0.46526E+01 rms(prec ) = 0.66136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6869 1.8802 0.6384 0.3928 0.3928 0.1302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.30968598 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400089.43648152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.65958377 PAW double counting = 61586.68360181 -59960.76917931 entropy T*S EENTRO = -0.00566199 eigenvalues EBANDS = -2348.42186475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.55663550 eV energy without entropy = -396.55097351 energy(sigma->0) = -396.55474817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) : 0.1062403E+02 (-0.2371016E+01) number of electron 674.0000016 magnetization 56.6849682 augmentation part 200.1334053 magnetization 40.8816920 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.291654 electrons x Angstroem Tr[quadrupol] -14417.798200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002489 eV added-field ion interaction -12.246514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43110E+01 rms(broyden)= 0.43105E+01 rms(prec ) = 0.55081E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6901 2.2049 0.7753 0.4152 0.4152 0.1336 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.40317707 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400346.92107214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.62088483 PAW double counting = 62071.74580227 -60446.69257543 entropy T*S EENTRO = -0.01540660 eigenvalues EBANDS = -2121.49709374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.93260321 eV energy without entropy = -385.91719661 energy(sigma->0) = -385.92746767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9909 total energy-change (2. order) : 0.9516944E+01 (-0.6537428E+00) number of electron 674.0000016 magnetization 55.9429325 augmentation part 200.2891392 magnetization 40.4577144 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.222482 electrons x Angstroem Tr[quadrupol] -14412.311509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001448 eV added-field ion interaction 9.341971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28692E+01 rms(broyden)= 0.28691E+01 rms(prec ) = 0.35947E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6496 2.0885 0.6621 0.6621 0.3867 0.3867 0.1322 0.2289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.99270253 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400223.48198138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62760107 PAW double counting = 62956.13814569 -61340.61256525 entropy T*S EENTRO = -0.00013863 eigenvalues EBANDS = -2245.50310417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.41565962 eV energy without entropy = -376.41552099 energy(sigma->0) = -376.41561341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10145 total energy-change (2. order) : 0.2377759E+01 (-0.3327188E+00) number of electron 674.0000016 magnetization 55.3077934 augmentation part 200.8330827 magnetization 39.5498246 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.426312 electrons x Angstroem Tr[quadrupol] -14406.369176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005317 eV added-field ion interaction 12.812926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23136E+01 rms(broyden)= 0.23136E+01 rms(prec ) = 0.28966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6000 2.0839 0.6114 0.6114 0.4341 0.4341 0.1326 0.2916 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.45978917 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400082.10139914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.86410590 PAW double counting = 62647.83088638 -61030.43990360 entropy T*S EENTRO = -0.00503463 eigenvalues EBANDS = -2390.07002518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.03790057 eV energy without entropy = -374.03286594 energy(sigma->0) = -374.03622236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.4600280E+00 (-0.1309230E+00) number of electron 674.0000016 magnetization 54.0256599 augmentation part 200.9260354 magnetization 38.1605873 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.507236 electrons x Angstroem Tr[quadrupol] -14403.384616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007527 eV added-field ion interaction 22.812159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14204E+01 rms(broyden)= 0.14204E+01 rms(prec ) = 0.16191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6035 2.1319 0.6882 0.6882 0.5704 0.3970 0.3970 0.1324 0.2220 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.45681181 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400004.80952656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.79224279 PAW double counting = 62591.92230628 -60974.17082505 entropy T*S EENTRO = -0.01404469 eigenvalues EBANDS = -2475.17851765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.57787256 eV energy without entropy = -373.56382786 energy(sigma->0) = -373.57319099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.3411529E+01 (-0.1111290E+00) number of electron 674.0000016 magnetization 51.6275960 augmentation part 200.9943930 magnetization 35.7756531 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.578318 electrons x Angstroem Tr[quadrupol] -14399.565137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009785 eV added-field ion interaction 26.008985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11818E+01 rms(broyden)= 0.11817E+01 rms(prec ) = 0.12692E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6305 2.1371 0.8597 0.8597 0.5565 0.5565 0.3877 0.3877 0.1324 0.2264 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.65137981 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399934.20888110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.68588920 PAW double counting = 62737.80855207 -61121.48243896 entropy T*S EENTRO = -0.00468063 eigenvalues EBANDS = -2547.86290296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.98940205 eV energy without entropy = -376.98472142 energy(sigma->0) = -376.98784184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10698 total energy-change (2. order) :-0.6194049E+01 (-0.1307581E+00) number of electron 674.0000016 magnetization 49.1895972 augmentation part 200.8556565 magnetization 34.1163868 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.740556 electrons x Angstroem Tr[quadrupol] -14396.959464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016044 eV added-field ion interaction 24.467203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14555E+01 rms(broyden)= 0.14554E+01 rms(prec ) = 0.17581E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6475 1.8507 1.0676 1.0676 0.7549 0.7549 0.3855 0.3855 0.1325 0.3033 0.2282 0.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.10333811 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399907.26782575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.16141841 PAW double counting = 62785.95354991 -61169.14017244 entropy T*S EENTRO = -0.02218993 eigenvalues EBANDS = -2576.39524953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18345070 eV energy without entropy = -383.16126077 energy(sigma->0) = -383.17605406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10963 total energy-change (2. order) :-0.3654066E+01 (-0.1531050E+00) number of electron 674.0000016 magnetization 47.0339356 augmentation part 200.5120245 magnetization 31.8495296 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.719689 electrons x Angstroem Tr[quadrupol] -14397.631904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015153 eV added-field ion interaction 19.483184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99282E+00 rms(broyden)= 0.99280E+00 rms(prec ) = 0.11739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6715 1.8277 1.8277 0.8436 0.7174 0.7174 0.5912 0.3756 0.3756 0.1324 0.2413 0.2168 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.12021063 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399943.26067995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.83113973 PAW double counting = 62590.43733098 -60970.15649260 entropy T*S EENTRO = -0.00526838 eigenvalues EBANDS = -2540.22743813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.83751719 eV energy without entropy = -386.83224882 energy(sigma->0) = -386.83576107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10672 total energy-change (2. order) :-0.3470204E+01 (-0.9363210E-01) number of electron 674.0000016 magnetization 44.3125316 augmentation part 200.3407003 magnetization 29.7764670 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.758585 electrons x Angstroem Tr[quadrupol] -14397.905945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016835 eV added-field ion interaction 18.272824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70118E+00 rms(broyden)= 0.70116E+00 rms(prec ) = 0.77453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6864 1.9856 1.9856 0.9389 0.6828 0.6828 0.7702 0.3864 0.3864 0.3245 0.1324 0.2391 0.2202 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.90816902 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399960.90473635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.35030521 PAW double counting = 62543.63520699 -60922.27447779 entropy T*S EENTRO = -0.00672859 eigenvalues EBANDS = -2523.43913982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.30772083 eV energy without entropy = -390.30099223 energy(sigma->0) = -390.30547796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.3740708E+01 (-0.7987737E-01) number of electron 674.0000016 magnetization 41.1682236 augmentation part 200.4033732 magnetization 27.5378600 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.855535 electrons x Angstroem Tr[quadrupol] -14397.411100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021413 eV added-field ion interaction 38.476372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74077E+00 rms(broyden)= 0.74076E+00 rms(prec ) = 0.85615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 2.2147 2.0691 0.9502 0.9502 0.7606 0.7606 0.5047 0.3884 0.3884 0.1324 0.3183 0.2412 0.2183 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.10713866 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399934.21288527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.79059346 PAW double counting = 62573.36362569 -60952.65994445 entropy T*S EENTRO = -0.01046079 eigenvalues EBANDS = -2570.85017686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.04842904 eV energy without entropy = -394.03796825 energy(sigma->0) = -394.04494211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11416 total energy-change (2. order) :-0.3179484E+01 (-0.9369910E-01) number of electron 674.0000016 magnetization 37.5976538 augmentation part 200.4828813 magnetization 25.1389904 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.895911 electrons x Angstroem Tr[quadrupol] -14396.673995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023482 eV added-field ion interaction 42.965293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88691E+00 rms(broyden)= 0.88690E+00 rms(prec ) = 0.10700E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7378 2.5732 2.1020 1.0411 1.0411 0.7728 0.7728 0.5306 0.3822 0.3822 0.3792 0.1324 0.3176 0.2311 0.2194 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.59399026 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399912.33810354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.82220537 PAW double counting = 62552.45183585 -60932.10158806 entropy T*S EENTRO = -0.00950710 eigenvalues EBANDS = -2598.07042615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.22791286 eV energy without entropy = -397.21840576 energy(sigma->0) = -397.22474383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.2801723E+01 (-0.1094371E+00) number of electron 674.0000016 magnetization 34.5821555 augmentation part 200.4397733 magnetization 23.4030035 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.864330 electrons x Angstroem Tr[quadrupol] -14397.049822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021856 eV added-field ion interaction 44.029617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90104E+00 rms(broyden)= 0.90103E+00 rms(prec ) = 0.11035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7672 2.9675 2.2375 1.1538 1.1538 0.7038 0.7038 0.6107 0.6107 0.3828 0.3828 0.1324 0.3453 0.1893 0.2175 0.2416 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.65994127 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399917.12360912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.11652624 PAW double counting = 62484.44102290 -60863.80522554 entropy T*S EENTRO = -0.01111449 eigenvalues EBANDS = -2595.73085734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.02963557 eV energy without entropy = -400.01852108 energy(sigma->0) = -400.02593074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11649 total energy-change (2. order) :-0.2335687E+01 (-0.7479240E-01) number of electron 674.0000016 magnetization 28.2577653 augmentation part 200.2778911 magnetization 18.3818124 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.782335 electrons x Angstroem Tr[quadrupol] -14397.956195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017906 eV added-field ion interaction 37.518518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83400E+00 rms(broyden)= 0.83399E+00 rms(prec ) = 0.10136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8638 4.4067 2.3102 1.3783 1.3783 0.7013 0.7013 0.7067 0.7067 0.3851 0.3851 0.3711 0.1324 0.2877 0.2385 0.2177 0.1898 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.15279220 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399941.42064783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.50119233 PAW double counting = 62415.07975364 -60793.88695434 entropy T*S EENTRO = -0.02290365 eigenvalues EBANDS = -2566.19223525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.36532239 eV energy without entropy = -402.34241874 energy(sigma->0) = -402.35768784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13075 total energy-change (2. order) :-0.4449850E+01 (-0.2275417E+00) number of electron 674.0000016 magnetization 25.9557923 augmentation part 199.9950082 magnetization 18.9066010 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.540975 electrons x Angstroem Tr[quadrupol] -14400.255956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008562 eV added-field ion interaction 21.101387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74634E+00 rms(broyden)= 0.74633E+00 rms(prec ) = 0.89322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8343 4.5825 2.3297 1.3936 1.3936 0.7010 0.7010 0.7068 0.7068 0.3852 0.3852 0.3709 0.1324 0.2844 0.2400 0.2173 0.1897 0.1837 0.1132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.74500550 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399999.28716956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.22258345 PAW double counting = 62281.03767459 -60658.86354177 entropy T*S EENTRO = -0.02603384 eigenvalues EBANDS = -2494.06737165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.81517276 eV energy without entropy = -406.78913892 energy(sigma->0) = -406.80649481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11239 total energy-change (2. order) :-0.1155459E+01 (-0.2908849E-01) number of electron 674.0000016 magnetization 26.0785214 augmentation part 199.9269784 magnetization 20.0680102 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.443336 electrons x Angstroem Tr[quadrupol] -14401.233513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005750 eV added-field ion interaction 15.970111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69510E+00 rms(broyden)= 0.69510E+00 rms(prec ) = 0.82820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8086 4.5512 2.3145 1.3893 1.3893 0.7031 0.7031 0.7115 0.7115 0.3852 0.3852 0.2715 0.3762 0.1324 0.2872 0.2448 0.2163 0.2163 0.1879 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.61654035 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400016.98642305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.31735358 PAW double counting = 62233.15063872 -60610.76085463 entropy T*S EENTRO = -0.01940054 eigenvalues EBANDS = -2471.71216650 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.97063155 eV energy without entropy = -407.95123102 energy(sigma->0) = -407.96416471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10722 total energy-change (2. order) : 0.2510656E+00 (-0.1768602E-02) number of electron 674.0000016 magnetization 25.8578049 augmentation part 199.9277066 magnetization 19.7930924 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.448290 electrons x Angstroem Tr[quadrupol] -14401.236779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005879 eV added-field ion interaction 17.486086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69675E+00 rms(broyden)= 0.69675E+00 rms(prec ) = 0.83156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7701 4.5496 2.3153 1.3891 1.3891 0.7031 0.7031 0.7115 0.7115 0.2925 0.3852 0.3852 0.3762 0.1324 0.2871 0.2445 0.2151 0.2151 0.1880 0.1880 0.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.13238655 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400016.25906879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.55936037 PAW double counting = 62235.64396396 -60613.26355061 entropy T*S EENTRO = -0.01979152 eigenvalues EBANDS = -2473.93654645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.71956599 eV energy without entropy = -407.69977446 energy(sigma->0) = -407.71296881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10580 total energy-change (2. order) :-0.8757306E-01 (-0.7002244E-03) number of electron 674.0000016 magnetization 24.5783748 augmentation part 199.9230739 magnetization 18.6046785 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.438703 electrons x Angstroem Tr[quadrupol] -14401.409610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005631 eV added-field ion interaction 18.421073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69823E+00 rms(broyden)= 0.69823E+00 rms(prec ) = 0.83570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8203 4.7315 2.2790 1.3957 1.3957 0.8169 0.8169 0.7054 0.7054 0.7132 0.7132 0.3849 0.3849 0.3866 0.1324 0.2905 0.2905 0.2464 0.2464 0.2179 0.1892 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.06762212 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400017.30752104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.50275596 PAW double counting = 62237.02778384 -60614.66479989 entropy T*S EENTRO = -0.01885403 eigenvalues EBANDS = -2473.83780652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.80713904 eV energy without entropy = -407.78828501 energy(sigma->0) = -407.80085437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12346 total energy-change (2. order) :-0.6284486E+00 (-0.5854706E-02) number of electron 674.0000016 magnetization 23.4278808 augmentation part 199.9051057 magnetization 18.0223218 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.384510 electrons x Angstroem Tr[quadrupol] -14401.666202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004325 eV added-field ion interaction 13.851050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71897E+00 rms(broyden)= 0.71897E+00 rms(prec ) = 0.86900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8115 4.8176 2.2728 1.3987 1.3987 1.0163 1.0163 0.7066 0.7066 0.7129 0.7129 0.3848 0.3848 0.3876 0.1324 0.2833 0.2833 0.2488 0.2488 0.2173 0.1893 0.1831 0.1492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.49890467 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400023.53233827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.99888433 PAW double counting = 62240.96429141 -60618.69938617 entropy T*S EENTRO = -0.01380369 eigenvalues EBANDS = -2463.07582044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.43558764 eV energy without entropy = -408.42178395 energy(sigma->0) = -408.43098641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11779 total energy-change (2. order) :-0.2922239E+00 (-0.3809320E-02) number of electron 674.0000016 magnetization 22.7939184 augmentation part 199.8905424 magnetization 17.8708078 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.370463 electrons x Angstroem Tr[quadrupol] -14402.989567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004015 eV added-field ion interaction 28.819589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68135E+00 rms(broyden)= 0.68134E+00 rms(prec ) = 0.81783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8320 4.9243 2.2916 1.3700 1.3700 1.3956 1.3956 0.7079 0.7079 0.7126 0.7126 0.3853 0.3853 0.3517 0.3517 0.3772 0.1324 0.2950 0.2542 0.2328 0.2192 0.1830 0.1895 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.46775367 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400029.67439462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74407198 PAW double counting = 62236.94675098 -60614.72261774 entropy T*S EENTRO = -0.01136696 eigenvalues EBANDS = -2471.90168937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72781155 eV energy without entropy = -408.71644459 energy(sigma->0) = -408.72402256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11003 total energy-change (2. order) :-0.2417537E+00 (-0.1073745E-02) number of electron 674.0000016 magnetization 19.6924425 augmentation part 199.8834528 magnetization 15.0468787 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.372202 electrons x Angstroem Tr[quadrupol] -14403.663170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004053 eV added-field ion interaction 36.728475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66120E+00 rms(broyden)= 0.66120E+00 rms(prec ) = 0.78633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8725 5.1826 2.3215 1.8131 1.8131 1.3862 1.3862 0.7086 0.7086 0.7131 0.7131 0.5276 0.5276 0.3844 0.3844 0.3858 0.1324 0.3008 0.3008 0.2527 0.2379 0.2183 0.1892 0.1844 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.37660196 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400032.63782158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.51156470 PAW double counting = 62229.94605879 -60607.71098664 entropy T*S EENTRO = -0.01045311 eigenvalues EBANDS = -2476.86820985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.96956521 eV energy without entropy = -408.95911210 energy(sigma->0) = -408.96608084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14874 total energy-change (2. order) :-0.1182010E+01 (-0.1503092E-01) number of electron 674.0000016 magnetization 12.6767822 augmentation part 199.8763620 magnetization 9.0956526 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.216476 electrons x Angstroem Tr[quadrupol] -14403.630211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001371 eV added-field ion interaction 14.256879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73385E+00 rms(broyden)= 0.73385E+00 rms(prec ) = 0.92145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 7.5141 2.3422 2.1901 2.1901 1.3977 1.3977 0.7247 0.7247 0.7639 0.7639 0.6715 0.6715 0.4968 0.3842 0.3842 0.3342 0.3342 0.1324 0.2844 0.2491 0.2360 0.2185 0.1892 0.1844 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.90768743 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400039.98860173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.57520880 PAW double counting = 62190.15591650 -60567.86580359 entropy T*S EENTRO = -0.00412759 eigenvalues EBANDS = -2447.35553529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.15157496 eV energy without entropy = -410.14744736 energy(sigma->0) = -410.15019909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17063 total energy-change (2. order) :-0.1405358E+01 (-0.5552481E-01) number of electron 674.0000016 magnetization 9.2650790 augmentation part 199.9017628 magnetization 7.3698371 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.095486 electrons x Angstroem Tr[quadrupol] -14406.179289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction 8.282879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56238E+00 rms(broyden)= 0.56237E+00 rms(prec ) = 0.65857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0770 9.9090 2.2550 2.2550 2.1980 1.4563 1.4563 0.8495 0.8495 0.7169 0.7169 0.6638 0.6151 0.6151 0.3842 0.3842 0.3876 0.3536 0.1324 0.2999 0.2530 0.2530 0.2359 0.2185 0.1892 0.1844 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.93479251 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400065.00033510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.22040549 PAW double counting = 62106.21778344 -60483.98495465 entropy T*S EENTRO = 0.01573883 eigenvalues EBANDS = -2416.38404386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55693282 eV energy without entropy = -411.57267165 energy(sigma->0) = -411.56217909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16451 total energy-change (2. order) :-0.1662073E+01 (-0.2357966E-01) number of electron 674.0000016 magnetization 6.0076463 augmentation part 199.8998515 magnetization 4.7564189 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.020977 electrons x Angstroem Tr[quadrupol] -14408.147358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.131165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42756E+00 rms(broyden)= 0.42755E+00 rms(prec ) = 0.45662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 12.5517 2.1841 2.1841 2.0248 1.6267 1.6267 0.8606 0.8606 0.7159 0.7159 0.6841 0.6841 0.5757 0.5332 0.3843 0.3843 0.3483 0.1324 0.3169 0.2793 0.2502 0.2361 0.2185 0.1892 0.1841 0.1919 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.78333216 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400089.14091850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.57406807 PAW double counting = 62090.51940254 -60468.52531983 entropy T*S EENTRO = 0.00905613 eigenvalues EBANDS = -2384.86230713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21900603 eV energy without entropy = -413.22806217 energy(sigma->0) = -413.22202475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15793 total energy-change (2. order) :-0.1271215E+01 (-0.1483897E-01) number of electron 674.0000016 magnetization 3.4156697 augmentation part 199.9049377 magnetization 2.7490076 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.050521 electrons x Angstroem Tr[quadrupol] -14409.954754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -3.779461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34039E+00 rms(broyden)= 0.34037E+00 rms(prec ) = 0.41247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2130 14.8963 2.0496 2.0496 1.9668 1.7991 1.7991 0.8835 0.8835 0.7161 0.7161 0.6981 0.6981 0.5815 0.5815 0.3843 0.3843 0.3912 0.1324 0.3235 0.3235 0.2878 0.2481 0.2362 0.2185 0.1892 0.1844 0.1692 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.87264373 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400110.19503968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33209051 PAW double counting = 62101.60176399 -60480.00808166 entropy T*S EENTRO = 0.00646613 eigenvalues EBANDS = -2358.52374431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49022077 eV energy without entropy = -414.49668690 energy(sigma->0) = -414.49237615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14648 total energy-change (2. order) :-0.1887996E+00 (-0.7338252E-02) number of electron 674.0000016 magnetization 2.2674671 augmentation part 199.9183843 magnetization 2.0925670 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.210583 electrons x Angstroem Tr[quadrupol] -14411.007159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001297 eV added-field ion interaction -10.098968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26081E+00 rms(broyden)= 0.26080E+00 rms(prec ) = 0.28925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2814 16.6205 2.2791 2.2791 2.0328 1.7842 1.7842 1.0241 1.0241 0.7186 0.7186 0.7861 0.7861 0.6502 0.5471 0.5471 0.3842 0.3842 0.3571 0.3367 0.1324 0.3010 0.2685 0.2476 0.2361 0.2185 0.1892 0.1844 0.1694 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.55191429 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400119.72799936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07536050 PAW double counting = 62093.75094531 -60472.31439179 entropy T*S EENTRO = 0.00453691 eigenvalues EBANDS = -2342.44306679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67902040 eV energy without entropy = -414.68355731 energy(sigma->0) = -414.68053270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14956 total energy-change (2. order) :-0.7032323E+00 (-0.9570059E-02) number of electron 674.0000016 magnetization 2.4132828 augmentation part 199.9271165 magnetization 2.4069665 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.286774 electrons x Angstroem Tr[quadrupol] -14411.414223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002406 eV added-field ion interaction -19.742295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27213E+00 rms(broyden)= 0.27213E+00 rms(prec ) = 0.31232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 17.6822 2.4920 2.4920 2.0074 1.7914 1.7914 1.2027 1.2027 0.7179 0.7179 0.7939 0.7939 0.6852 0.5786 0.5786 0.3843 0.3843 0.4149 0.3385 0.3385 0.1324 0.2907 0.2650 0.2475 0.2361 0.2185 0.1892 0.1844 0.1694 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.90747922 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400123.31132235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35981226 PAW double counting = 62098.32234332 -60476.96485148 entropy T*S EENTRO = 0.00500492 eigenvalues EBANDS = -2329.12439908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38225267 eV energy without entropy = -415.38725759 energy(sigma->0) = -415.38392097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14544 total energy-change (2. order) :-0.4627241E+00 (-0.6841983E-02) number of electron 674.0000016 magnetization 2.4091120 augmentation part 199.9320207 magnetization 2.3290251 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.286763 electrons x Angstroem Tr[quadrupol] -14411.326275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002406 eV added-field ion interaction -22.308326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28787E+00 rms(broyden)= 0.28787E+00 rms(prec ) = 0.34842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 18.8673 2.4808 2.4808 1.9130 1.9130 1.7058 1.3412 1.3412 0.8194 0.8194 0.7166 0.7166 0.6163 0.6163 0.6087 0.4878 0.3843 0.3843 0.3489 0.3489 0.1324 0.2961 0.2749 0.2500 0.2185 0.2365 0.2316 0.1892 0.1844 0.1694 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.34144818 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400115.71848438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.85870382 PAW double counting = 62117.91808373 -60496.70019877 entropy T*S EENTRO = 0.00541894 eigenvalues EBANDS = -2333.97362875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84497672 eV energy without entropy = -415.85039565 energy(sigma->0) = -415.84678303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12707 total energy-change (2. order) :-0.1479195E+00 (-0.2446797E-02) number of electron 674.0000016 magnetization 2.0723114 augmentation part 199.9601066 magnetization 1.9508709 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.264767 electrons x Angstroem Tr[quadrupol] -14410.941512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002051 eV added-field ion interaction -21.387140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25165E+00 rms(broyden)= 0.25165E+00 rms(prec ) = 0.30277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 19.9760 2.3888 2.3888 2.1414 2.1414 1.4354 1.4354 1.3934 0.8570 0.8570 0.7155 0.7155 0.6611 0.6611 0.5227 0.5227 0.3843 0.3843 0.4243 0.3576 0.1324 0.3174 0.2950 0.2648 0.2462 0.2360 0.2185 0.1892 0.1843 0.1692 0.1692 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.26298845 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400100.43683888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59795230 PAW double counting = 62131.96899604 -60510.95233087 entropy T*S EENTRO = 0.00342539 eigenvalues EBANDS = -2349.86076920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99289624 eV energy without entropy = -415.99632163 energy(sigma->0) = -415.99403804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11715 total energy-change (2. order) :-0.1277277E+00 (-0.1326564E-02) number of electron 674.0000016 magnetization 1.9058218 augmentation part 200.0011314 magnetization 1.8179170 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.242743 electrons x Angstroem Tr[quadrupol] -14410.455566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001724 eV added-field ion interaction -19.608112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18417E+00 rms(broyden)= 0.18417E+00 rms(prec ) = 0.21588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 20.9524 2.2800 2.2800 2.3267 2.3267 1.5410 1.5410 1.3384 0.9253 0.9253 0.7165 0.7165 0.7282 0.7282 0.5560 0.5560 0.5183 0.3843 0.3843 0.3587 0.3320 0.1324 0.3026 0.2788 0.2597 0.2476 0.2361 0.2185 0.1892 0.1844 0.1700 0.1700 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.04234407 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400081.47446990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32214527 PAW double counting = 62140.51738174 -60519.71716075 entropy T*S EENTRO = 0.00409166 eigenvalues EBANDS = -2370.23863659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12062399 eV energy without entropy = -416.12471564 energy(sigma->0) = -416.12198787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11254 total energy-change (2. order) :-0.1566439E+00 (-0.9918994E-03) number of electron 674.0000016 magnetization 1.8243554 augmentation part 200.0386671 magnetization 1.7376867 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.200069 electrons x Angstroem Tr[quadrupol] -14409.794280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001171 eV added-field ion interaction -16.161001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14329E+00 rms(broyden)= 0.14329E+00 rms(prec ) = 0.16275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 21.2929 2.2458 2.2458 2.3718 2.3718 1.5560 1.5560 1.4110 0.9523 0.9523 0.7172 0.7172 0.7678 0.7678 0.5492 0.5492 0.5388 0.3843 0.3843 0.3641 0.3343 0.3343 0.1324 0.3013 0.2719 0.2185 0.2553 0.2360 0.2450 0.1892 0.1844 0.1696 0.1696 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.49000797 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400058.89101520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03403823 PAW double counting = 62144.46625156 -60523.81260613 entropy T*S EENTRO = 0.00357080 eigenvalues EBANDS = -2395.99119567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27726792 eV energy without entropy = -416.28083872 energy(sigma->0) = -416.27845819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10668 total energy-change (2. order) :-0.9972687E-01 (-0.5122452E-03) number of electron 674.0000016 magnetization 1.6353669 augmentation part 200.0635641 magnetization 1.5435982 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.159308 electrons x Angstroem Tr[quadrupol] -14409.265494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000742 eV added-field ion interaction -12.393111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12370E+00 rms(broyden)= 0.12370E+00 rms(prec ) = 0.14236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 21.7227 2.2260 2.2260 2.4368 2.4368 1.6075 1.4927 1.4927 0.9914 0.9914 0.8548 0.8548 0.7174 0.7174 0.5901 0.5901 0.5311 0.5311 0.3843 0.3843 0.3722 0.3528 0.1324 0.3126 0.2906 0.2644 0.2185 0.2476 0.2358 0.2358 0.1892 0.1844 0.1695 0.1695 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.25832611 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400040.85631502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84960582 PAW double counting = 62145.01532506 -60524.42548909 entropy T*S EENTRO = 0.00348268 eigenvalues EBANDS = -2417.64561086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37699479 eV energy without entropy = -416.38047747 energy(sigma->0) = -416.37815568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10796 total energy-change (2. order) :-0.6899680E-01 (-0.4360714E-03) number of electron 674.0000016 magnetization 1.5240863 augmentation part 200.0855656 magnetization 1.4500218 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.113728 electrons x Angstroem Tr[quadrupol] -14408.698248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction -8.507943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12051E+00 rms(broyden)= 0.12050E+00 rms(prec ) = 0.14332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 21.9043 2.5369 2.5369 2.2281 2.2281 1.7669 1.4899 1.4899 0.9816 0.9816 0.9238 0.9238 0.7169 0.7169 0.6274 0.6274 0.5476 0.5476 0.3843 0.3843 0.3844 0.3510 0.3219 0.1324 0.2948 0.2673 0.2513 0.2485 0.2361 0.2185 0.1892 0.1844 0.2039 0.1695 0.1695 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.14385845 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400022.42641899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70723335 PAW double counting = 62146.45076821 -60525.91057086 entropy T*S EENTRO = 0.00334961 eigenvalues EBANDS = -2439.83789188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44599159 eV energy without entropy = -416.44934120 energy(sigma->0) = -416.44710812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11396 total energy-change (2. order) :-0.5181679E-01 (-0.5126692E-03) number of electron 674.0000016 magnetization 1.4643171 augmentation part 200.1037559 magnetization 1.3854041 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.057564 electrons x Angstroem Tr[quadrupol] -14407.936151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -4.134612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10534E+00 rms(broyden)= 0.10534E+00 rms(prec ) = 0.12806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 21.9150 2.7052 2.7052 2.2321 2.2321 1.8175 1.5476 1.5476 0.9779 0.9779 0.9927 0.9927 0.7166 0.7166 0.6847 0.6847 0.5448 0.5448 0.4813 0.3843 0.3843 0.3654 0.3401 0.1324 0.3117 0.2929 0.2657 0.2185 0.2489 0.2360 0.2385 0.1892 0.1844 0.1696 0.1696 0.1716 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.51747095 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -400000.10164227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57638733 PAW double counting = 62151.30180010 -60530.81104946 entropy T*S EENTRO = 0.00281860 eigenvalues EBANDS = -2466.40727415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49780838 eV energy without entropy = -416.50062698 energy(sigma->0) = -416.49874791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12334 total energy-change (2. order) :-0.1007054E+00 (-0.9817044E-03) number of electron 674.0000016 magnetization 1.4299586 augmentation part 200.1262972 magnetization 1.3188832 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.030866 electrons x Angstroem Tr[quadrupol] -14406.616928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.940726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80767E-01 rms(broyden)= 0.80765E-01 rms(prec ) = 0.98133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 21.8293 3.3001 2.2384 2.2384 2.3798 2.0094 1.6169 1.6169 1.2352 1.2352 0.9739 0.9739 0.7167 0.7167 0.7608 0.7608 0.5776 0.5489 0.5489 0.3843 0.3843 0.3911 0.3437 0.3437 0.1324 0.3081 0.2882 0.2649 0.2185 0.2481 0.2357 0.2372 0.1892 0.1844 0.1698 0.1698 0.1681 0.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59287749 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399964.15949378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36002585 PAW double counting = 62162.31576618 -60541.89859398 entropy T*S EENTRO = 0.00289087 eigenvalues EBANDS = -2508.23566690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59851374 eV energy without entropy = -416.60140462 energy(sigma->0) = -416.59947737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13450 total energy-change (2. order) :-0.1268112E+00 (-0.2043899E-02) number of electron 674.0000016 magnetization 1.1622048 augmentation part 200.1554814 magnetization 0.9949985 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.176153 electrons x Angstroem Tr[quadrupol] -14404.318422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000908 eV added-field ion interaction 9.498932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68664E-01 rms(broyden)= 0.68659E-01 rms(prec ) = 0.82787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 22.0344 4.6066 2.2544 2.2544 2.2465 2.2465 1.6693 1.4131 1.4131 1.2275 0.9614 0.9614 0.7168 0.7168 0.7770 0.7770 0.5701 0.5701 0.5757 0.5007 0.3843 0.3843 0.3706 0.3483 0.1324 0.3260 0.3045 0.2902 0.2639 0.2185 0.2480 0.2360 0.2365 0.1892 0.1844 0.1697 0.1697 0.1679 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.15020428 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399908.00061746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08553266 PAW double counting = 62175.59686800 -60555.23710654 entropy T*S EENTRO = 0.00228926 eigenvalues EBANDS = -2571.74617566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72532494 eV energy without entropy = -416.72761420 energy(sigma->0) = -416.72608802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12147 total energy-change (2. order) :-0.4613503E-01 (-0.8135393E-03) number of electron 674.0000016 magnetization 0.7531591 augmentation part 200.1764564 magnetization 0.6124954 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.256677 electrons x Angstroem Tr[quadrupol] -14402.851111 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001927 eV added-field ion interaction 11.543649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51867E-01 rms(broyden)= 0.51865E-01 rms(prec ) = 0.58915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 22.2894 5.4704 2.2653 2.2653 2.3350 2.3350 1.8373 1.4125 1.4125 1.1482 0.9562 0.9562 0.7167 0.7167 0.7528 0.7528 0.7421 0.6599 0.5463 0.5463 0.3843 0.3843 0.3978 0.3511 0.3511 0.1324 0.3102 0.2961 0.2758 0.2640 0.2185 0.2479 0.2367 0.2354 0.1892 0.1844 0.1697 0.1697 0.1680 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.19390099 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399874.94181822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94990967 PAW double counting = 62180.11183953 -60559.80403041 entropy T*S EENTRO = 0.00252083 eigenvalues EBANDS = -2606.70746289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77145997 eV energy without entropy = -416.77398080 energy(sigma->0) = -416.77230025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11582 total energy-change (2. order) :-0.5798795E-01 (-0.5465753E-03) number of electron 674.0000016 magnetization 0.4984900 augmentation part 200.1939877 magnetization 0.4221978 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.312161 electrons x Angstroem Tr[quadrupol] -14401.556065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002851 eV added-field ion interaction 11.244858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44842E-01 rms(broyden)= 0.44840E-01 rms(prec ) = 0.47382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 22.3518 6.1651 2.2720 2.2720 2.3193 2.3193 2.1685 1.4208 1.4208 1.0602 1.0602 0.9669 0.9669 0.7167 0.7167 0.7429 0.7429 0.6496 0.5583 0.5583 0.4983 0.3843 0.3843 0.3694 0.1324 0.3518 0.3346 0.3071 0.2877 0.2665 0.2185 0.2555 0.2475 0.2359 0.2359 0.1892 0.1844 0.1697 0.1697 0.1679 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.89418728 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399849.01893270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82632004 PAW double counting = 62183.40451428 -60563.15665868 entropy T*S EENTRO = 0.00231548 eigenvalues EBANDS = -2632.20487412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82944792 eV energy without entropy = -416.83176340 energy(sigma->0) = -416.83021975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11086 total energy-change (2. order) :-0.2379880E-01 (-0.3034593E-03) number of electron 674.0000016 magnetization 0.3146020 augmentation part 200.1981082 magnetization 0.2747244 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.344707 electrons x Angstroem Tr[quadrupol] -14400.650855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003476 eV added-field ion interaction 10.360281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52123E-01 rms(broyden)= 0.52122E-01 rms(prec ) = 0.60633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4029 22.4175 6.7782 2.2766 2.2766 2.4068 2.4068 2.4258 1.4555 1.4555 1.1039 1.1039 0.9976 0.9976 0.7167 0.7167 0.7762 0.7762 0.6697 0.5972 0.5617 0.5617 0.3843 0.3843 0.3902 0.3902 0.3516 0.1324 0.3227 0.3060 0.2900 0.2645 0.2185 0.2488 0.2443 0.2361 0.2352 0.1892 0.1844 0.1697 0.1697 0.1680 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.00898428 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399832.68247389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77477326 PAW double counting = 62189.81726305 -60569.62059063 entropy T*S EENTRO = 0.00208804 eigenvalues EBANDS = -2647.57697136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85324673 eV energy without entropy = -416.85533477 energy(sigma->0) = -416.85394274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11124 total energy-change (2. order) :-0.6941908E-01 (-0.2691926E-03) number of electron 674.0000016 magnetization 0.0333784 augmentation part 200.1920500 magnetization 0.0194335 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.356469 electrons x Angstroem Tr[quadrupol] -14400.224239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003718 eV added-field ion interaction 11.777350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41405E-01 rms(broyden)= 0.41404E-01 rms(prec ) = 0.48169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4280 22.9229 7.1953 2.5877 2.5877 2.5344 2.2756 2.2756 1.5485 1.5485 1.1534 1.1534 1.0211 1.0211 0.7168 0.7168 0.8046 0.8046 0.7480 0.7480 0.5544 0.5544 0.5377 0.3843 0.3843 0.3922 0.1324 0.3613 0.3417 0.3187 0.3023 0.2877 0.2645 0.2185 0.2481 0.2413 0.2364 0.2348 0.1892 0.1844 0.1697 0.1697 0.1680 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.42581235 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399825.41349237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70961808 PAW double counting = 62195.13247885 -60574.95378195 entropy T*S EENTRO = 0.00207210 eigenvalues EBANDS = -2656.24905338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92266581 eV energy without entropy = -416.92473791 energy(sigma->0) = -416.92335651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.6920376E-01 (-0.2187674E-03) number of electron 674.0000016 magnetization -0.1783848 augmentation part 200.1869338 magnetization -0.1383363 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.347013 electrons x Angstroem Tr[quadrupol] -14400.863513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003523 eV added-field ion interaction 25.960015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27007E-01 rms(broyden)= 0.27006E-01 rms(prec ) = 0.29063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 23.1236 7.0276 3.3878 2.2736 2.2736 2.3694 2.3694 1.5917 1.5917 1.2629 1.2629 1.0134 1.0134 0.7167 0.7167 0.8060 0.8060 0.7920 0.7920 0.5561 0.5561 0.5466 0.3843 0.3843 0.3953 0.3953 0.3444 0.3444 0.1324 0.3048 0.3024 0.2857 0.2642 0.2185 0.2481 0.2412 0.2360 0.2348 0.1892 0.1844 0.1697 0.1697 0.1680 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.60867214 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399825.92128235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65055399 PAW double counting = 62192.31205472 -60572.11380886 entropy T*S EENTRO = 0.00228632 eigenvalues EBANDS = -2669.95402606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99186957 eV energy without entropy = -416.99415589 energy(sigma->0) = -416.99263168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11195 total energy-change (2. order) :-0.4629127E-01 (-0.1694949E-03) number of electron 674.0000016 magnetization -0.0350964 augmentation part 200.1835969 magnetization 0.0452357 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.325575 electrons x Angstroem Tr[quadrupol] -14400.576387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003101 eV added-field ion interaction 17.556430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25894E-01 rms(broyden)= 0.25893E-01 rms(prec ) = 0.27220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 22.9146 6.4872 2.8345 2.2578 2.2578 2.0277 2.0277 1.2514 1.2514 1.2904 0.9361 0.9361 0.7216 0.7216 0.7874 0.5961 0.5961 0.5039 0.5039 0.5279 0.4221 0.3801 0.1335 0.3496 0.3226 0.3226 0.1640 0.1719 0.1692 0.1676 0.1844 0.1922 0.3081 0.2879 0.2792 0.2662 0.2287 0.2352 0.2406 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.20550881 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399829.03214741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61761553 PAW double counting = 62188.98040220 -60568.76187713 entropy T*S EENTRO = 0.00251547 eigenvalues EBANDS = -2658.47385883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03816084 eV energy without entropy = -417.04067631 energy(sigma->0) = -417.03899933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11867 total energy-change (2. order) :-0.1498352E-01 (-0.2195798E-03) number of electron 674.0000016 magnetization 0.1889231 augmentation part 200.1681543 magnetization 0.2336344 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.285734 electrons x Angstroem Tr[quadrupol] -14400.797409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002389 eV added-field ion interaction 12.850463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19980E-01 rms(broyden)= 0.19977E-01 rms(prec ) = 0.20988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 22.5723 7.2385 2.7963 2.2525 2.2525 2.2752 2.2752 1.3177 1.3177 1.0344 1.0344 1.0316 0.7273 0.7273 0.7294 0.6333 0.6333 0.5462 0.5462 0.5367 0.4191 0.4191 0.4047 0.1267 0.3450 0.3450 0.3217 0.1640 0.1716 0.1677 0.1693 0.1923 0.1844 0.3024 0.2832 0.2659 0.2618 0.2288 0.2479 0.2348 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.50025379 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399840.37924043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65111055 PAW double counting = 62184.83475571 -60564.54117216 entropy T*S EENTRO = 0.00264187 eigenvalues EBANDS = -2642.54517420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05314436 eV energy without entropy = -417.05578623 energy(sigma->0) = -417.05402498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11239 total energy-change (2. order) :-0.1763678E-01 (-0.1117649E-03) number of electron 674.0000016 magnetization 0.2783954 augmentation part 200.1623108 magnetization 0.2648315 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.280874 electrons x Angstroem Tr[quadrupol] -14400.693668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002308 eV added-field ion interaction 11.793839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15198E-01 rms(broyden)= 0.15197E-01 rms(prec ) = 0.16400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 22.4398 8.5083 2.2557 2.2557 2.7241 2.4018 2.4018 1.3026 1.3026 1.2029 1.2029 0.7455 0.7455 0.8675 0.7906 0.7906 0.5448 0.5448 0.5765 0.5765 0.4305 0.4305 0.4161 0.1269 0.3476 0.3404 0.3404 0.1640 0.1716 0.1677 0.1692 0.1844 0.1923 0.3137 0.3027 0.2835 0.2287 0.2644 0.2589 0.2478 0.2349 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.44371103 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399840.68505291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64691013 PAW double counting = 62184.79985510 -60564.48275832 entropy T*S EENTRO = 0.00254975 eigenvalues EBANDS = -2641.21967644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07078114 eV energy without entropy = -417.07333090 energy(sigma->0) = -417.07163106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11036 total energy-change (2. order) :-0.3383681E-01 (-0.7071397E-04) number of electron 674.0000016 magnetization 0.1915848 augmentation part 200.1605939 magnetization 0.1484966 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.281931 electrons x Angstroem Tr[quadrupol] -14400.561215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002325 eV added-field ion interaction 11.838235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12212E-01 rms(broyden)= 0.12212E-01 rms(prec ) = 0.12752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 22.5689 9.2368 2.2633 2.2633 2.6944 2.4150 2.4150 1.3968 1.3968 1.1937 1.1937 0.9902 0.7652 0.7652 0.8543 0.6466 0.6367 0.6367 0.5364 0.5364 0.5131 0.5131 0.4355 0.1300 0.3931 0.3362 0.3362 0.3400 0.1640 0.1719 0.1676 0.1692 0.1844 0.1921 0.3092 0.2932 0.2824 0.2656 0.2283 0.2348 0.2398 0.2483 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.48808897 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399838.48477578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61109490 PAW double counting = 62182.95075203 -60562.62421673 entropy T*S EENTRO = 0.00256525 eigenvalues EBANDS = -2643.47180711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10461795 eV energy without entropy = -417.10718320 energy(sigma->0) = -417.10547303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10776 total energy-change (2. order) :-0.3766824E-01 (-0.3443117E-04) number of electron 674.0000016 magnetization 0.0866374 augmentation part 200.1630216 magnetization 0.0577394 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.277883 electrons x Angstroem Tr[quadrupol] -14400.506180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002259 eV added-field ion interaction 11.668255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88675E-02 rms(broyden)= 0.88673E-02 rms(prec ) = 0.10438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4457 22.6570 9.9686 2.2601 2.2601 2.5896 2.4830 2.4830 1.4151 1.4151 1.3596 1.2050 1.2050 0.7633 0.7633 0.8592 0.5971 0.5971 0.6609 0.6609 0.6497 0.5086 0.5086 0.4359 0.4170 0.1309 0.3720 0.3394 0.3394 0.3275 0.1720 0.1692 0.1675 0.1640 0.1844 0.1920 0.3036 0.2852 0.2805 0.2655 0.2283 0.2348 0.2401 0.2473 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.31817520 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399837.11601339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56541962 PAW double counting = 62180.39088622 -60560.06586379 entropy T*S EENTRO = 0.00247741 eigenvalues EBANDS = -2644.66104798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14228620 eV energy without entropy = -417.14476361 energy(sigma->0) = -417.14311200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.4059057E-01 (-0.3514409E-04) number of electron 674.0000016 magnetization -0.0324574 augmentation part 200.1652635 magnetization -0.0427923 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.267798 electrons x Angstroem Tr[quadrupol] -14400.510594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002098 eV added-field ion interaction 11.244787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96056E-02 rms(broyden)= 0.96053E-02 rms(prec ) = 0.13757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 16.8791 6.6409 2.3610 2.3610 2.2336 2.2445 2.2445 1.5032 0.9718 0.9718 1.1079 0.9300 0.9300 0.8413 0.7127 0.7127 0.6758 0.5585 0.5585 0.4476 0.4476 0.4029 0.1399 0.3550 0.3254 0.3254 0.1641 0.1675 0.1685 0.1853 0.1753 0.2077 0.3002 0.3002 0.2743 0.2689 0.2344 0.2513 0.2408 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.89486883 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399837.05727110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51936769 PAW double counting = 62177.74191271 -60557.41585067 entropy T*S EENTRO = 0.00256278 eigenvalues EBANDS = -2644.29214752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18287676 eV energy without entropy = -417.18543955 energy(sigma->0) = -417.18373103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10485 total energy-change (2. order) :-0.8358967E-02 (-0.1261338E-04) number of electron 674.0000016 magnetization -0.0055700 augmentation part 200.1679491 magnetization 0.0098105 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.264654 electrons x Angstroem Tr[quadrupol] -14400.515401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002049 eV added-field ion interaction 10.323140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77895E-02 rms(broyden)= 0.77893E-02 rms(prec ) = 0.98878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 16.9011 7.4476 2.4483 2.4483 2.5255 2.5255 2.0113 2.0113 0.9264 0.9264 0.9765 0.9765 0.8933 0.8933 0.7415 0.7415 0.6947 0.5722 0.5722 0.4869 0.4869 0.4179 0.1236 0.3921 0.3542 0.1842 0.1641 0.1727 0.1674 0.1687 0.2098 0.3258 0.3166 0.2973 0.2973 0.2746 0.2681 0.2481 0.2345 0.2404 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.97327037 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399837.43967950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50733072 PAW double counting = 62177.36209036 -60557.04503988 entropy T*S EENTRO = 0.00261262 eigenvalues EBANDS = -2642.97550093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19123573 eV energy without entropy = -417.19384835 energy(sigma->0) = -417.19210660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9900 total energy-change (2. order) :-0.1370853E-01 (-0.1527887E-04) number of electron 674.0000016 magnetization 0.0373328 augmentation part 200.1665835 magnetization 0.0429848 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.255944 electrons x Angstroem Tr[quadrupol] -14400.566428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001916 eV added-field ion interaction 9.983416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42227E-02 rms(broyden)= 0.42225E-02 rms(prec ) = 0.53191E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 16.6757 8.8063 2.4105 2.4105 2.6742 2.6742 2.1594 1.9623 1.1434 1.1434 0.9212 0.9212 0.9124 0.9124 0.7371 0.7371 0.6992 0.5873 0.5873 0.5830 0.5324 0.4367 0.1210 0.3840 0.3840 0.3488 0.1842 0.1641 0.1728 0.1674 0.1686 0.2051 0.3176 0.3049 0.2949 0.2949 0.2750 0.2681 0.2497 0.2344 0.2428 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.63367965 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399839.10799467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49994490 PAW double counting = 62178.37298552 -60558.05622113 entropy T*S EENTRO = 0.00258710 eigenvalues EBANDS = -2640.97360616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20494426 eV energy without entropy = -417.20753137 energy(sigma->0) = -417.20580663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9149 total energy-change (2. order) :-0.2452262E-02 (-0.7508564E-05) number of electron 674.0000016 magnetization 0.0327175 augmentation part 200.1653124 magnetization 0.0279364 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.250778 electrons x Angstroem Tr[quadrupol] -14400.619353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001840 eV added-field ion interaction 9.781894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31184E-02 rms(broyden)= 0.31181E-02 rms(prec ) = 0.33210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 16.7152 9.2940 2.4154 2.4154 2.7247 2.7247 2.2321 1.9161 1.1892 1.1892 0.9236 0.9236 0.9280 0.9280 0.7405 0.7405 0.7162 0.7162 0.5977 0.5977 0.5059 0.3996 0.3996 0.1256 0.4036 0.3442 0.3393 0.3393 0.1843 0.1641 0.1733 0.1674 0.1686 0.2076 0.3084 0.2985 0.2895 0.2743 0.2672 0.2496 0.2344 0.2405 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.43223431 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399840.69918846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50358621 PAW double counting = 62179.29563230 -60558.97860660 entropy T*S EENTRO = 0.00254953 eigenvalues EBANDS = -2639.18728433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20739653 eV energy without entropy = -417.20994606 energy(sigma->0) = -417.20824637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7583 total energy-change (2. order) :-0.1268650E-02 (-0.2553162E-05) number of electron 674.0000016 magnetization -0.0029678 augmentation part 200.1650573 magnetization -0.0075365 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.248096 electrons x Angstroem Tr[quadrupol] -14400.606060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001801 eV added-field ion interaction 8.937070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24133E-02 rms(broyden)= 0.24131E-02 rms(prec ) = 0.25238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 16.8241 9.3698 2.4076 2.4076 2.7668 2.7668 2.2470 1.8328 1.8328 1.0614 1.0614 0.8777 0.8777 0.8960 0.8960 0.7471 0.7471 0.7116 0.5782 0.5782 0.5786 0.4438 0.4438 0.4015 0.1251 0.3784 0.3537 0.1843 0.1641 0.1674 0.1687 0.1731 0.2088 0.3260 0.3106 0.2992 0.2963 0.2751 0.2689 0.2571 0.2344 0.2494 0.2404 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.58744868 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399841.39699685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50439899 PAW double counting = 62179.66703570 -60559.35139936 entropy T*S EENTRO = 0.00255458 eigenvalues EBANDS = -2637.64538743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20866518 eV energy without entropy = -417.21121976 energy(sigma->0) = -417.20951670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7033 total energy-change (2. order) :-0.1281920E-02 (-0.1913183E-05) number of electron 674.0000016 magnetization -0.0094932 augmentation part 200.1656019 magnetization -0.0072161 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.245811 electrons x Angstroem Tr[quadrupol] -14400.619986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001768 eV added-field ion interaction 8.854743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11815E-02 rms(broyden)= 0.11812E-02 rms(prec ) = 0.14613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2109 12.6103 7.9181 2.7846 2.7846 1.9308 1.9308 1.8109 1.8109 1.2824 1.0796 0.8350 0.8350 0.8597 0.8597 0.8135 0.8135 0.6855 0.5837 0.5410 0.5410 0.0949 0.4205 0.3796 0.1842 0.1641 0.1713 0.1692 0.1671 0.3515 0.3223 0.3223 0.3194 0.2975 0.2738 0.2686 0.2537 0.2486 0.2431 0.2380 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.50515549 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399841.73968086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50331329 PAW double counting = 62179.73507373 -60559.42233806 entropy T*S EENTRO = 0.00254277 eigenvalues EBANDS = -2637.21769397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20994710 eV energy without entropy = -417.21248987 energy(sigma->0) = -417.21079469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6487 total energy-change (2. order) :-0.4394476E-03 (-0.7052104E-06) number of electron 674.0000016 magnetization -0.0012838 augmentation part 200.1656610 magnetization 0.0022159 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.243677 electrons x Angstroem Tr[quadrupol] -14401.008474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001737 eV added-field ion interaction 16.048331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16029E-02 rms(broyden)= 0.16026E-02 rms(prec ) = 0.21306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2102 12.7011 7.9752 3.3648 2.4631 1.9521 1.9521 1.7828 1.7828 1.5571 1.1089 0.7888 0.7888 0.8831 0.8831 0.8810 0.7830 0.7830 0.5805 0.5805 0.5060 0.4588 0.0951 0.3961 0.3798 0.3511 0.1841 0.1641 0.1712 0.1692 0.1671 0.3250 0.3176 0.3033 0.2837 0.2714 0.2665 0.2542 0.2455 0.2346 0.2378 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.69877353 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399842.19889927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50395028 PAW double counting = 62179.81857164 -60559.50627823 entropy T*S EENTRO = 0.00255380 eigenvalues EBANDS = -2643.95273881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21038654 eV energy without entropy = -417.21294035 energy(sigma->0) = -417.21123781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6449 total energy-change (2. order) :-0.3860575E-03 (-0.5795523E-06) number of electron 674.0000016 magnetization 0.0003140 augmentation part 200.1654401 magnetization 0.0015738 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.241672 electrons x Angstroem Tr[quadrupol] -14401.211522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001709 eV added-field ion interaction 19.521529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10870E-02 rms(broyden)= 0.10868E-02 rms(prec ) = 0.15265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 12.8207 8.0370 3.5089 1.9591 1.9591 2.3144 2.0072 1.8325 1.8325 1.3025 0.7882 0.7882 0.8814 0.8814 0.8292 0.8292 0.7778 0.7778 0.5726 0.5335 0.5335 0.0961 0.4243 0.3802 0.1842 0.1641 0.1711 0.1692 0.1671 0.3466 0.3466 0.3216 0.3318 0.3003 0.2778 0.2702 0.2626 0.2541 0.2451 0.2414 0.2350 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.17199965 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399842.75916424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50524507 PAW double counting = 62179.86913516 -60559.55600140 entropy T*S EENTRO = 0.00254549 eigenvalues EBANDS = -2646.86821285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21077260 eV energy without entropy = -417.21331809 energy(sigma->0) = -417.21162110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4934 total energy-change (2. order) :-0.3340168E-03 (-0.3379040E-06) number of electron 674.0000016 magnetization -0.0008258 augmentation part 200.1654433 magnetization -0.0003140 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.240424 electrons x Angstroem Tr[quadrupol] -14401.262195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001691 eV added-field ion interaction 20.138093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55380E-03 rms(broyden)= 0.55330E-03 rms(prec ) = 0.74045E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2231 12.8039 8.2315 3.8008 1.9697 1.9697 2.2734 2.2734 1.8285 1.8285 1.3955 0.7936 0.7936 0.9203 0.9203 0.8545 0.8545 0.7837 0.7837 0.5962 0.5508 0.5508 0.0973 0.4250 0.4181 0.3800 0.1843 0.1641 0.1711 0.1692 0.1671 0.3550 0.3280 0.3280 0.3219 0.3002 0.2747 0.2705 0.2540 0.2540 0.2448 0.2412 0.2326 0.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.78858136 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399843.15404811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50615683 PAW double counting = 62179.78844637 -60559.47426288 entropy T*S EENTRO = 0.00255425 eigenvalues EBANDS = -2647.09221496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21110662 eV energy without entropy = -417.21366086 energy(sigma->0) = -417.21195803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3967 total energy-change (2. order) :-0.1866295E-03 (-0.1522619E-06) number of electron 674.0000016 magnetization 0.0000602 augmentation part 200.1654249 magnetization 0.0006488 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.239705 electrons x Angstroem Tr[quadrupol] -14401.236394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001681 eV added-field ion interaction 19.362683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32067E-03 rms(broyden)= 0.31983E-03 rms(prec ) = 0.37001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 12.8076 8.2999 3.8872 1.9783 1.9783 2.3635 2.3635 1.8007 1.8007 1.3981 1.1966 0.8098 0.8098 0.9060 0.9060 0.7749 0.7749 0.7211 0.7211 0.5759 0.5285 0.5285 0.0908 0.4205 0.1844 0.1641 0.1712 0.1692 0.1671 0.3859 0.3721 0.3551 0.3269 0.3269 0.3189 0.2991 0.2745 0.2690 0.2554 0.2510 0.2310 0.2444 0.2400 0.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.01318145 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399843.43440197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50658526 PAW double counting = 62179.73937281 -60559.42520561 entropy T*S EENTRO = 0.00255273 eigenvalues EBANDS = -2646.03705843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21129325 eV energy without entropy = -417.21384598 energy(sigma->0) = -417.21214416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3064 total energy-change (2. order) :-0.6396132E-04 (-0.5271514E-07) number of electron 674.0000016 magnetization 0.0015652 augmentation part 200.1654081 magnetization 0.0018845 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.239335 electrons x Angstroem Tr[quadrupol] -14401.241591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001676 eV added-field ion interaction 19.332779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22289E-03 rms(broyden)= 0.22175E-03 rms(prec ) = 0.26423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1193 11.3156 4.0264 4.0264 2.3911 1.6083 1.6083 1.9144 1.9144 1.4893 1.2318 1.2318 0.9035 0.9035 0.8449 0.8052 0.8052 0.7307 0.5793 0.5378 0.5034 0.4952 0.0846 0.4029 0.3739 0.1641 0.1702 0.1694 0.1672 0.3576 0.3507 0.3153 0.3126 0.2970 0.2765 0.2647 0.2257 0.2528 0.2455 0.2346 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.98328324 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399843.57828387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50676829 PAW double counting = 62179.65860396 -60559.34422948 entropy T*S EENTRO = 0.00255480 eigenvalues EBANDS = -2645.86373465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21135721 eV energy without entropy = -417.21391201 energy(sigma->0) = -417.21220881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3699 total energy-change (2. order) :-0.6150618E-04 (-0.8511026E-07) number of electron 674.0000016 magnetization -0.0004750 augmentation part 200.1653683 magnetization -0.0005527 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.238939 electrons x Angstroem Tr[quadrupol] -14401.212259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001670 eV added-field ion interaction 18.587915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16886E-03 rms(broyden)= 0.16734E-03 rms(prec ) = 0.19729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 11.3458 4.2571 4.2571 2.3574 2.3574 1.6438 1.6438 1.9194 1.3789 1.3789 1.2242 0.9642 0.9642 0.8104 0.8104 0.7771 0.7771 0.6213 0.5801 0.5307 0.5004 0.0845 0.4096 0.3886 0.3738 0.1641 0.1701 0.1694 0.1672 0.3518 0.3396 0.3157 0.3115 0.2972 0.2765 0.2646 0.2249 0.2527 0.2455 0.2346 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.23842488 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399843.78445704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50713174 PAW double counting = 62179.60309428 -60559.28877426 entropy T*S EENTRO = 0.00255448 eigenvalues EBANDS = -2644.91307330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21141872 eV energy without entropy = -417.21397320 energy(sigma->0) = -417.21227021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3305 total energy-change (2. order) :-0.6156548E-04 (-0.5611968E-07) number of electron 674.0000016 magnetization -0.0004074 augmentation part 200.1653872 magnetization -0.0000861 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.238633 electrons x Angstroem Tr[quadrupol] -14401.180904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001666 eV added-field ion interaction 17.852061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16572E-03 rms(broyden)= 0.16418E-03 rms(prec ) = 0.18928E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 11.3642 4.3720 4.3720 2.4495 2.4495 1.6406 1.6406 1.9343 1.4730 1.4730 1.1217 1.1217 0.8977 0.8977 0.8202 0.8044 0.8044 0.6981 0.5788 0.5463 0.4921 0.0872 0.4522 0.3951 0.3747 0.1641 0.1700 0.1697 0.1672 0.3463 0.3518 0.2181 0.3149 0.3114 0.3058 0.2949 0.2766 0.2647 0.2517 0.2455 0.2340 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.50257497 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399843.92275959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50719831 PAW double counting = 62179.54573279 -60559.23168245 entropy T*S EENTRO = 0.00255181 eigenvalues EBANDS = -2644.03877665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21148028 eV energy without entropy = -417.21403209 energy(sigma->0) = -417.21233089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2929 total energy-change (2. order) :-0.2889097E-04 (-0.3679782E-07) number of electron 674.0000016 magnetization 0.0000224 augmentation part 200.1653739 magnetization 0.0002687 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.238457 electrons x Angstroem Tr[quadrupol] -14401.183225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001664 eV added-field ion interaction 17.838927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16975E-03 rms(broyden)= 0.16824E-03 rms(prec ) = 0.21608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1410 11.3647 4.5175 4.5175 2.9881 2.2853 1.5982 1.5982 1.9351 1.5957 1.5957 1.1714 1.1714 0.9226 0.9226 0.8322 0.8322 0.7607 0.7607 0.0892 0.5793 0.5628 0.5142 0.5006 0.4136 0.1706 0.1640 0.1681 0.1671 0.3781 0.3781 0.3520 0.3440 0.2142 0.3167 0.3114 0.2970 0.2318 0.2347 0.2455 0.2498 0.2636 0.2768 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.48944275 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399844.00094692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50731173 PAW double counting = 62179.54257834 -60559.22859000 entropy T*S EENTRO = 0.00255332 eigenvalues EBANDS = -2643.94753891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21150917 eV energy without entropy = -417.21406250 energy(sigma->0) = -417.21236028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2835 total energy-change (2. order) :-0.1581823E-04 (-0.2923577E-07) number of electron 674.0000016 magnetization -0.0003137 augmentation part 200.1653651 magnetization -0.0001963 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.238390 electrons x Angstroem Tr[quadrupol] -14401.149170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001663 eV added-field ion interaction 17.122663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92732E-04 rms(broyden)= 0.89953E-04 rms(prec ) = 0.10519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 11.4632 4.6128 4.6128 3.2768 2.3125 1.6392 1.6392 1.9388 1.6080 1.6080 1.2289 1.2289 0.9391 0.9391 0.8278 0.8278 0.7941 0.7941 0.6206 0.5807 0.5441 0.5117 0.0961 0.4434 0.4016 0.3774 0.1706 0.1640 0.1674 0.1674 0.3612 0.3512 0.2021 0.3252 0.3159 0.3114 0.2966 0.2768 0.2645 0.2234 0.2348 0.2565 0.2454 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.77318062 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399844.06720332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50742666 PAW double counting = 62179.54206383 -60559.22810321 entropy T*S EENTRO = 0.00255188 eigenvalues EBANDS = -2643.16512197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21152499 eV energy without entropy = -417.21407687 energy(sigma->0) = -417.21237562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2577 total energy-change (2. order) :-0.1079879E-04 (-0.1509896E-07) number of electron 674.0000016 magnetization -0.0002148 augmentation part 200.1653630 magnetization -0.0000675 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.238308 electrons x Angstroem Tr[quadrupol] -14401.149948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001661 eV added-field ion interaction 17.116751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89273E-04 rms(broyden)= 0.86386E-04 rms(prec ) = 0.11400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1721 11.5077 5.3443 4.1993 2.8798 2.1548 2.0009 1.6220 1.6220 1.3491 1.1277 1.1277 0.9205 0.9205 0.8639 0.7810 0.7228 0.6457 0.6187 0.6187 0.4912 0.1119 0.4123 0.4123 0.1641 0.1670 0.1701 0.3687 0.1958 0.2075 0.3493 0.3427 0.3246 0.3101 0.3031 0.2316 0.2767 0.2748 0.2523 0.2450 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.76726937 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399844.10045795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50746617 PAW double counting = 62179.53226557 -60559.21829883 entropy T*S EENTRO = 0.00255283 eigenvalues EBANDS = -2643.12601347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21153579 eV energy without entropy = -417.21408862 energy(sigma->0) = -417.21238673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2478 total energy-change (2. order) :-0.4313995E-05 (-0.1663246E-07) number of electron 674.0000016 magnetization -0.0002148 augmentation part 200.1653630 magnetization -0.0000675 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.238241 electrons x Angstroem Tr[quadrupol] -14401.151222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001661 eV added-field ion interaction 17.111964 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.76248366 Ewald energy TEWEN = 350021.47304720 -Hartree energ DENC = -399844.13802624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50754645 PAW double counting = 62179.53122890 -60559.21726081 entropy T*S EENTRO = 0.00255233 eigenvalues EBANDS = -2643.08374492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21154010 eV energy without entropy = -417.21409243 energy(sigma->0) = -417.21239088 -------------------------------------------------------------------------------------------------------- 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 -74.0332 2 -74.0319 3 -74.0340 4 -74.0303 5 -74.0283 6 -74.0127 7 -74.0306 8 -74.0281 9 -74.0139 10 -74.0288 11 -74.0310 12 -74.0298 13 -74.0134 14 -74.0278 15 -74.0281 16 -74.0130 17 -74.5369 18 -74.5294 19 -74.5370 20 -74.5203 21 -74.5352 22 -74.5212 23 -74.5308 24 -74.5007 25 -74.5360 26 -74.5385 27 -74.5226 28 -74.5077 29 -74.5510 30 -74.5459 31 -74.5036 32 -74.5468 33 -74.5012 34 -74.4933 35 -74.5146 36 -74.5053 37 -74.5030 38 -74.5082 39 -74.5090 40 -74.5028 41 -74.5032 42 -74.5120 43 -74.5094 44 -74.5084 45 -74.5068 46 -74.5124 47 -74.5088 48 -74.5007 49 -74.0454 50 -73.9781 51 -74.3148 52 -73.9858 53 -73.9805 54 -74.0001 55 -73.9748 56 -74.0155 57 -73.9792 58 -73.9801 59 -73.9960 60 -74.0097 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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) -37.67613 E6 (eV) : -19.9063 E8 (eV) : -17.7699 % 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 385607.42236384834.02997************ -205.58969 353.21774 161.05406 Hartree395743.69633395143.67913************ -77.73183 230.86700 188.45268 E(xc) -2991.66502 -2992.41779 -3011.00051 -0.51702 0.46112 -0.17737 Local ************************799288.31428 255.11515 -576.03504 -360.36075 n-local 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-.202E+01 -.337E-04 -.686E-04 0.762E-04 ----------------------------------------------------------------------------------------------- -.141E+02 0.318E+00 0.372E+02 -.711E-13 -.114E-12 0.309E-10 0.141E+02 -.317E+00 -.372E+02 -.362E-03 -.361E-03 -.254E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08714 6.40118 29.05056 -0.007650 0.007284 -0.210060 9.70129 8.80154 29.05056 -0.001645 -0.003720 -0.212220 8.31545 6.40116 29.05061 0.004955 0.007148 -0.207905 6.92958 8.80153 29.05043 -0.002285 0.004109 -0.242291 12.47287 4.00072 29.05039 -0.011828 -0.003963 -0.203489 11.08689 1.60024 29.05029 -0.024262 -0.007345 -0.244024 9.70127 4.00078 29.05040 -0.002604 -0.001848 -0.240311 2.77188 1.60030 29.05042 -0.010827 -0.001012 -0.206100 15.24475 8.80176 29.05040 -0.002999 0.024758 -0.236188 13.85886 6.40135 29.05044 -0.005401 0.017225 -0.204640 12.47302 8.80156 29.05038 0.000077 0.005037 -0.238133 5.54374 6.40129 29.05054 0.001215 0.014754 -0.202913 8.31563 1.60028 29.05035 0.018654 -0.007801 -0.242268 6.92971 4.00074 29.05052 0.011223 -0.001036 -0.203893 5.54385 1.60029 29.05044 0.009389 -0.006812 -0.204392 4.15787 4.00078 29.05027 -0.003014 0.002390 -0.225317 12.47285 7.20103 2.26511 -0.006489 -0.027592 0.181129 11.08719 4.80101 2.26506 0.015772 0.008439 0.173903 9.70124 7.20117 2.26546 0.002731 -0.009961 0.230457 2.77240 4.80042 2.26606 0.050294 -0.047302 0.307339 5.54348 0.00004 2.26505 -0.019169 -0.007426 0.175856 4.15759 2.40101 2.26589 -0.022354 0.049669 0.286853 2.77209 0.00007 2.26499 0.020773 0.000269 0.163362 1.38676 2.40083 2.26553 0.091802 0.043740 0.242094 8.31544 4.80107 2.26503 0.007799 0.015033 0.162989 6.92969 7.20119 2.26503 0.016046 -0.003671 0.169269 5.54307 4.80053 2.26583 -0.057403 -0.035759 0.262193 4.15776 7.20056 2.26535 -0.002158 -0.081837 0.204642 9.70138 2.40012 2.26502 0.023125 -0.031280 0.170278 8.31558 0.00024 2.26507 0.017787 0.011789 0.171623 6.92897 2.40068 2.26529 -0.067020 0.023328 0.198186 11.08695 0.00023 2.26501 -0.001629 0.015722 0.157932 5.53390 3.19814 4.53490 0.001273 0.004742 0.016945 4.15994 5.58845 4.54076 0.002034 -0.002661 0.025400 2.78501 3.20194 4.54898 0.001547 0.001763 0.020376 12.47357 5.59685 4.52262 0.003733 -0.004503 0.036992 6.93567 0.79636 4.51611 -0.001213 0.006361 0.038815 11.09146 7.99607 4.52041 0.006311 0.006995 0.029354 4.15915 0.79099 4.52010 0.001159 0.010286 0.039235 13.86405 7.99714 4.51526 0.001844 0.000026 0.039054 9.70282 5.59332 4.52387 0.001296 -0.009289 0.027845 8.32206 3.18921 4.50998 -0.005706 -0.000781 0.039853 6.93411 5.60022 4.51659 -0.005995 -0.009403 0.037919 11.09210 3.19313 4.51585 -0.001113 -0.002331 0.041278 8.31601 7.99588 4.52183 -0.008119 0.006570 0.029956 1.38598 0.79733 4.51536 -0.001141 0.004654 0.035771 5.54218 8.00001 4.51304 -0.003389 -0.001181 0.040770 9.70380 0.79454 4.52672 0.001891 0.005394 0.029775 6.95769 3.98606 6.78182 -0.010342 0.013225 0.030481 5.55684 1.56498 6.81316 -0.008360 0.018380 0.000394 4.15980 3.98149 6.88474 0.009870 -0.005243 -0.144461 8.32316 1.58479 6.83363 0.000964 0.005245 -0.012215 5.55937 6.40889 6.81137 -0.005432 -0.026715 0.009150 15.24851 8.79105 6.82691 0.003665 0.008021 -0.022794 13.85132 6.40498 6.81984 0.007963 -0.014237 -0.010739 12.47896 8.78770 6.82410 -0.003843 -0.000495 -0.024138 2.76626 1.56614 6.81577 0.010095 0.017664 -0.003029 12.45465 3.99081 6.81993 0.018758 -0.001983 -0.011525 11.08946 1.58741 6.82641 -0.007806 -0.004514 -0.016768 9.70874 3.98796 6.82874 -0.009090 0.003437 -0.018719 9.70546 8.78237 6.82527 -0.004783 0.001113 -0.022440 8.32360 6.39103 6.83722 -0.007717 -0.009122 0.001207 6.93303 8.78821 6.82345 0.001946 -0.002462 -0.024971 11.08713 6.39082 6.82782 -0.001576 -0.001057 -0.022751 7.21848 3.38525 9.61097 0.170687 -0.192539 -0.037926 7.21479 4.89019 9.25231 0.304464 0.418030 -0.578218 5.18206 4.13982 9.39183 -0.243180 0.015577 -0.113110 3.78608 4.90540 9.32085 -0.010277 -0.014019 0.040242 6.77691 4.23229 9.83012 -0.702984 -0.150423 -1.817721 4.21801 4.05123 9.11701 -0.094957 -0.001596 0.089601 8.47859 4.46506 11.73086 0.295254 0.591275 0.175147 6.43853 5.70994 12.51470 0.046849 1.095904 -0.230695 7.03909 4.55305 11.90327 0.202516 -1.752434 2.502701 ----------------------------------------------------------------------------------- total drift: 0.000293 0.000483 0.002380 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8876729097 eV energy without entropy= -454.8902252403 energy(sigma->0) = -454.88852369 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.217 7.204 7.798 2 0.377 0.217 7.204 7.798 3 0.377 0.217 7.204 7.798 4 0.376 0.217 7.204 7.798 5 0.376 0.217 7.204 7.797 6 0.376 0.217 7.206 7.799 7 0.376 0.217 7.204 7.798 8 0.376 0.217 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.217 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.798 15 0.376 0.217 7.204 7.798 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 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 7.202 7.844 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 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.271 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 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 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.617 0.353 2.118 66 1.153 0.640 0.354 2.147 67 1.135 0.709 0.333 2.176 68 1.166 0.621 0.348 2.136 69 0.148 0.644 0.000 0.793 70 0.147 0.639 0.000 0.787 71 0.154 0.626 0.000 0.780 72 0.155 0.625 0.000 0.780 73 0.525 0.693 0.118 1.336 -------------------------------------------------- tot 29.46 21.54 462.37 513.37 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): 6488.800 User time (sec): 4946.109 System time (sec): 1542.691 Elapsed time (sec): 6490.816 Maximum memory used (kb): 215280. Average memory used (kb): N/A Minor page faults: 186927 Major page faults: 0 Voluntary context switches: 3338