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 07:13:26 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 32 2.78 23 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 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 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 15 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 2.78 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78 16 2.78 5 2.78 10 2.78 35 2.78 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77 33 2.77 16 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.78 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.77 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 27 2.77 43 2.77 20 2.78 40 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.79 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 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 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 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 30 2.77 46 2.77 40 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 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 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 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 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.440 0.337- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.466 0.404- 72 0.283 0.596 0.431- 73 0.399 0.472 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 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) 0.666660620 0.666694130 0.999826090 0.416682010 0.916671820 0.999824800 0.416683680 0.666692750 0.999828880 0.166674840 0.916685940 0.999803420 0.916659060 0.416667660 0.999825830 0.916638320 0.166654420 0.999798810 0.666677040 0.416676380 0.999803900 0.166661950 0.166670690 0.999824800 0.916646030 0.916741140 0.999806370 0.916649050 0.666724970 0.999826640 0.666676660 0.916689540 0.999804620 0.166666980 0.666716140 0.999830360 0.666734910 0.166656750 0.999801310 0.416710910 0.416674930 0.999829190 0.416715580 0.166659800 0.999826780 0.166675710 0.416684520 0.999809390 0.750028170 0.749941610 0.078054560 0.750029640 0.500034850 0.078049010 0.500028550 0.749984230 0.078093530 0.000181890 0.499889030 0.078154470 0.499979290 0.999990780 0.078049880 0.249898090 0.250138770 0.078137580 0.250055980 0.000007340 0.078040760 0.000150030 0.250115320 0.078101720 0.500006350 0.500051390 0.078041870 0.250053990 0.749997230 0.078045960 0.249928510 0.499917700 0.078121640 0.000108390 0.749805120 0.078075290 0.750099490 0.249924530 0.078046060 0.750037460 0.000040170 0.078048000 0.499840390 0.250066900 0.078069610 0.999980750 0.000047290 0.078038310 0.332596610 0.333091660 0.156111770 0.084195060 0.582037110 0.156317920 0.084455200 0.333481990 0.156599270 0.833621490 0.582904340 0.155699230 0.584094320 0.082950270 0.155474600 0.584017270 0.832802330 0.155617520 0.333942210 0.082395910 0.155613530 0.834038990 0.832902630 0.155444810 0.583896440 0.582527150 0.155736120 0.584531460 0.332155210 0.155263840 0.333800790 0.583247110 0.155491190 0.834184280 0.332560320 0.155467160 0.333670260 0.832781030 0.155666630 0.083483380 0.083047860 0.155447420 0.083279380 0.833199130 0.155368840 0.833870220 0.082758710 0.155834360 0.419959110 0.415164990 0.233441630 0.419681570 0.163022950 0.234513410 0.167876590 0.414664280 0.236902420 0.668186000 0.165064310 0.235211170 0.167702630 0.667443710 0.234455640 0.917565260 0.915600610 0.234974040 0.915822810 0.667054800 0.234737240 0.667931520 0.915238980 0.234876550 0.167947300 0.163143270 0.234602130 0.915570180 0.415639320 0.234740280 0.917556880 0.165321740 0.234960540 0.668005040 0.415351010 0.235039440 0.418047060 0.914685150 0.234917640 0.417941720 0.665611360 0.235342150 0.167692250 0.915287390 0.234853580 0.667215670 0.665601390 0.235005100 0.475170050 0.352354020 0.330770160 0.396236020 0.509969600 0.318160260 0.251563540 0.431209580 0.323210180 0.086016100 0.510924330 0.320851660 0.390029630 0.440490080 0.337443240 0.169223010 0.421926900 0.313848820 0.531895260 0.465896910 0.403914230 0.283244080 0.595630890 0.430506960 0.399187280 0.472265240 0.411109240 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) 0.66666062 0.66669413 0.99982609 0.41668201 0.91667182 0.99982480 0.41668368 0.66669275 0.99982888 0.16667484 0.91668594 0.99980342 0.91665906 0.41666766 0.99982583 0.91663832 0.16665442 0.99979881 0.66667704 0.41667638 0.99980390 0.16666195 0.16667069 0.99982480 0.91664603 0.91674114 0.99980637 0.91664905 0.66672497 0.99982664 0.66667666 0.91668954 0.99980462 0.16666698 0.66671614 0.99983036 0.66673491 0.16665675 0.99980131 0.41671091 0.41667493 0.99982919 0.41671558 0.16665980 0.99982678 0.16667571 0.41668452 0.99980939 0.75002817 0.74994161 0.07805456 0.75002964 0.50003485 0.07804901 0.50002855 0.74998423 0.07809353 0.00018189 0.49988903 0.07815447 0.49997929 0.99999078 0.07804988 0.24989809 0.25013877 0.07813758 0.25005598 0.00000734 0.07804076 0.00015003 0.25011532 0.07810172 0.50000635 0.50005139 0.07804187 0.25005399 0.74999723 0.07804596 0.24992851 0.49991770 0.07812164 0.00010839 0.74980512 0.07807529 0.75009949 0.24992453 0.07804606 0.75003746 0.00004017 0.07804800 0.49984039 0.25006690 0.07806961 0.99998075 0.00004729 0.07803831 0.33259661 0.33309166 0.15611177 0.08419506 0.58203711 0.15631792 0.08445520 0.33348199 0.15659927 0.83362149 0.58290434 0.15569923 0.58409432 0.08295027 0.15547460 0.58401727 0.83280233 0.15561752 0.33394221 0.08239591 0.15561353 0.83403899 0.83290263 0.15544481 0.58389644 0.58252715 0.15573612 0.58453146 0.33215521 0.15526384 0.33380079 0.58324711 0.15549119 0.83418428 0.33256032 0.15546716 0.33367026 0.83278103 0.15566663 0.08348338 0.08304786 0.15544742 0.08327938 0.83319913 0.15536884 0.83387022 0.08275871 0.15583436 0.41995911 0.41516499 0.23344163 0.41968157 0.16302295 0.23451341 0.16787659 0.41466428 0.23690242 0.66818600 0.16506431 0.23521117 0.16770263 0.66744371 0.23445564 0.91756526 0.91560061 0.23497404 0.91582281 0.66705480 0.23473724 0.66793152 0.91523898 0.23487655 0.16794730 0.16314327 0.23460213 0.91557018 0.41563932 0.23474028 0.91755688 0.16532174 0.23496054 0.66800504 0.41535101 0.23503944 0.41804706 0.91468515 0.23491764 0.41794172 0.66561136 0.23534215 0.16769225 0.91528739 0.23485358 0.66721567 0.66560139 0.23500510 0.47517005 0.35235402 0.33077016 0.39623602 0.50996960 0.31816026 0.25156354 0.43120958 0.32321018 0.08601610 0.51092433 0.32085166 0.39002963 0.44049008 0.33744324 0.16922301 0.42192690 0.31384882 0.53189526 0.46589691 0.40391423 0.28324408 0.59563089 0.43050696 0.39918728 0.47226524 0.41110924 position of ions in cartesian coordinates (Angst): 11.08698520 6.40128839 29.04735751 9.70123618 8.80145844 29.04732003 8.31550822 6.40127514 29.04743856 6.92950996 8.80159402 29.04669889 12.47268367 4.00064998 29.04734995 11.08651783 1.60013859 29.04656496 9.70120635 4.00073370 29.04671283 2.77169501 1.60029481 29.04732003 15.24467154 8.80212402 29.04678459 13.85875289 6.40158450 29.04737348 12.47300009 8.80162858 29.04673375 5.54372773 6.40149972 29.04748156 8.31587663 1.60016096 29.04663759 6.92984883 4.00071978 29.04744757 5.54395423 1.60019024 29.04737755 4.15778673 4.00081186 29.04687233 12.47275114 7.20059215 2.26767308 11.08742180 4.80110314 2.26751184 9.70126661 7.20100137 2.26880525 2.77312644 4.79970304 2.27057571 11.08661928 9.60144852 2.26753711 4.15722690 2.40171667 2.27008501 2.77238633 0.00007048 2.26727216 1.38816514 2.40149151 2.26904319 8.31553028 4.80126195 2.26730441 6.92989573 7.20112619 2.26742323 5.54220117 4.79997832 2.26962192 4.15770890 7.19928164 2.26827534 9.70172217 2.39965963 2.26742613 8.31581300 0.00038569 2.26748250 6.92791378 2.40102661 2.26811032 11.08694873 0.00045406 2.26720098 5.53394232 3.19819191 4.53542315 4.15995583 5.58845088 4.54141230 2.78498709 3.20193968 4.54958620 12.47357916 5.59677762 4.52343787 6.93562599 0.79645009 4.51691183 11.09153915 7.99618243 4.52106400 4.15914150 0.79112738 4.52094808 13.86406096 7.99714546 4.51604635 9.70281157 5.59315601 4.52450961 8.32192764 3.18920056 4.51078874 6.93401717 5.60006874 4.51739380 11.09204920 3.19309023 4.51669568 8.31584881 7.99597791 4.52249076 1.38594355 0.79738710 4.51612218 5.54210788 7.99999232 4.51383924 9.70380451 0.79461082 4.52736372 6.95749102 3.98622203 6.78204195 5.55667717 1.56527089 6.81317974 4.15990167 3.98141445 6.88258624 8.32313711 1.58487109 6.83345135 5.55924312 6.40848551 6.81150138 15.24854048 8.79117318 6.82656215 13.85142084 6.40475138 6.81968254 12.47887149 8.78770098 6.82372983 2.76639148 1.56642615 6.81575727 12.45491082 3.99077633 6.81977086 11.08931417 1.58734281 6.82616994 9.70858263 3.98800811 6.82846218 9.70535734 8.78238336 6.82492360 8.32346135 6.39089213 6.83725663 6.93303709 8.78816579 6.82306250 11.08708144 6.39079641 6.82746452 7.22141972 3.38314018 9.60967031 7.22002011 4.89649201 9.24332232 5.17944856 4.14027476 9.39003467 3.78593538 4.90565888 9.32151398 6.76605424 4.22938182 9.80353936 4.21508926 4.05114676 9.11806460 8.47974578 4.47332644 11.73468182 6.44214885 5.71897206 12.50726471 7.04372820 4.53447220 11.94371420 -------------------------------------------------------------------------------------------------------- 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 4764 (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) : 0.4221602E+04 (-0.2538615E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.898310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003514 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866581 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -400383.76294216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29879204 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00087972 eigenvalues EBANDS = 2458.09877263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.60233247 eV energy without entropy = 4221.60145276 energy(sigma->0) = 4221.60203923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4326239E+04 (-0.3929091E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.898310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003514 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866581 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -400383.76294216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29879204 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00235245 eigenvalues EBANDS = -1868.13729911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.63697144 eV energy without entropy = -104.63461899 energy(sigma->0) = -104.63618729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3216968E+03 (-0.3012201E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.898310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003514 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866581 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -400383.76294216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29879204 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01010537 eigenvalues EBANDS = -2189.84657997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.33379448 eV energy without entropy = -426.34389984 energy(sigma->0) = -426.33716293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8516083E+01 (-0.8359364E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.898310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003514 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866581 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -400383.76294216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29879204 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01556167 eigenvalues EBANDS = -2198.36811899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.84987719 eV energy without entropy = -434.86543886 energy(sigma->0) = -434.85506441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2854266E+00 (-0.2847366E+00) number of electron 674.0000014 magnetization 69.8839627 augmentation part 188.3767929 magnetization 53.6087544 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.898310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10104E+02 rms(broyden)= 0.10104E+02 rms(prec ) = 0.10177E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866581 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -400383.76294216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29879204 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01567670 eigenvalues EBANDS = -2198.65366062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.13530379 eV energy without entropy = -435.15098050 energy(sigma->0) = -435.14052936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.4608028E+02 (-0.1070592E+02) number of electron 674.0000015 magnetization 67.0895633 augmentation part 199.5126703 magnetization 51.3994399 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.899075 electrons x Angstroem Tr[quadrupol] -14389.687757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023648 eV added-field ion interaction 16.288898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73328E+01 rms(broyden)= 0.73323E+01 rms(prec ) = 0.78864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 0.8933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.91742908 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399533.25161742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.56689346 PAW double counting = 52188.09192906 -50480.30154283 entropy T*S EENTRO = 0.01077718 eigenvalues EBANDS = -2934.55513140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05502213 eV energy without entropy = -389.06579932 energy(sigma->0) = -389.05861453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11482 total energy-change (2. order) :-0.4500962E+03 (-0.4842055E+02) number of electron 674.0000013 magnetization 65.5400639 augmentation part 180.7897555 magnetization 44.7423149 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -6.850859 electrons x Angstroem Tr[quadrupol] -14395.570543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.373089 eV added-field ion interaction -389.845815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15362E+02 rms(broyden)= 0.15362E+02 rms(prec ) = 0.20720E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6003 1.0555 0.1451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 962.43327601 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -400393.41324009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.74011490 PAW double counting = 56092.85232493 -54417.74922089 entropy T*S EENTRO = 0.00183006 eigenvalues EBANDS = -2077.48259731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -839.15127165 eV energy without entropy = -839.15310171 energy(sigma->0) = -839.15188167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10000 total energy-change (2. order) : 0.3408975E+03 (-0.1204283E+02) number of electron 674.0000015 magnetization 62.6936564 augmentation part 195.5747401 magnetization 50.3835706 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 2.250420 electrons x Angstroem Tr[quadrupol] -14405.798156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.148162 eV added-field ion interaction 107.916072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92191E+01 rms(broyden)= 0.92187E+01 rms(prec ) = 0.10357E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6284 1.3975 0.3311 0.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1461.42009023 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -400113.15552741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.41539982 PAW double counting = 58091.10290503 -56441.03695104 entropy T*S EENTRO = -0.01085412 eigenvalues EBANDS = -2490.45505746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.25375421 eV energy without entropy = -498.24290009 energy(sigma->0) = -498.25013617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.8169196E+02 (-0.6789568E+01) number of electron 674.0000015 magnetization 60.1527580 augmentation part 200.4336807 magnetization 48.8674080 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.329237 electrons x Angstroem Tr[quadrupol] -14382.541241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003171 eV added-field ion interaction -10.876545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57472E+01 rms(broyden)= 0.57470E+01 rms(prec ) = 0.76225E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7092 1.6823 0.6612 0.3728 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.77246372 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399479.67580091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12901660 PAW double counting = 60881.72473176 -59261.85589226 entropy T*S EENTRO = -0.01907155 eigenvalues EBANDS = -2898.10347881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56179073 eV energy without entropy = -416.54271918 energy(sigma->0) = -416.55543354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) : 0.1815706E+02 (-0.4359062E+01) number of electron 674.0000015 magnetization 58.3800073 augmentation part 199.5017633 magnetization 43.7119682 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.791099 electrons x Angstroem Tr[quadrupol] -14414.446657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.227908 eV added-field ion interaction -67.222709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46735E+01 rms(broyden)= 0.46731E+01 rms(prec ) = 0.66955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6881 1.8325 0.5719 0.5719 0.3401 0.1245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.20156299 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -400206.17640725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96066521 PAW double counting = 61356.85427853 -59729.40724453 entropy T*S EENTRO = -0.01214341 eigenvalues EBANDS = -2105.29168753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.40473526 eV energy without entropy = -398.39259185 energy(sigma->0) = -398.40068746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) : 0.1530353E+02 (-0.2330156E+01) number of electron 674.0000016 magnetization 56.8545933 augmentation part 199.3879848 magnetization 39.9584315 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.371984 electrons x Angstroem Tr[quadrupol] -14426.021815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.055069 eV added-field ion interaction -53.511271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41931E+01 rms(broyden)= 0.41928E+01 rms(prec ) = 0.51261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6575 2.0899 0.6429 0.4293 0.4293 0.1255 0.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.08584013 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -400444.50960794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.46348074 PAW double counting = 61933.13836555 -60307.67883375 entropy T*S EENTRO = -0.01607728 eigenvalues EBANDS = -1866.05061287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10120470 eV energy without entropy = -383.08512742 energy(sigma->0) = -383.09584560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9990 total energy-change (2. order) : 0.1076597E+02 (-0.7309944E+00) number of electron 674.0000015 magnetization 55.7725808 augmentation part 200.4654173 magnetization 39.2306991 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.575910 electrons x Angstroem Tr[quadrupol] -14417.315403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009703 eV added-field ion interaction -27.617032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25491E+01 rms(broyden)= 0.25483E+01 rms(prec ) = 0.31540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6366 2.0779 0.5377 0.5377 0.4573 0.4573 0.1251 0.2630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.02544453 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -400240.17016802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38944609 PAW double counting = 62648.97018177 -61032.03854319 entropy T*S EENTRO = 0.00181618 eigenvalues EBANDS = -2074.97965349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.33523540 eV energy without entropy = -372.33705158 energy(sigma->0) = -372.33584079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) :-0.1390662E+01 (-0.3868890E+00) number of electron 674.0000015 magnetization 55.0485495 augmentation part 200.8136334 magnetization 39.1702281 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.058664 electrons x Angstroem Tr[quadrupol] -14410.635722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -2.288066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20758E+01 rms(broyden)= 0.20757E+01 rms(prec ) = 0.25299E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6065 2.0774 0.5699 0.5699 0.4695 0.4695 0.1252 0.3332 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.36401316 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -400077.07114606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.19390383 PAW double counting = 62562.50159127 -60945.82680669 entropy T*S EENTRO = -0.00204107 eigenvalues EBANDS = -2262.35165300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.72589783 eV energy without entropy = -373.72385676 energy(sigma->0) = -373.72521747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.1858103E+00 (-0.1414060E+00) number of electron 674.0000015 magnetization 53.4520650 augmentation part 200.8761656 magnetization 37.5090326 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.113036 electrons x Angstroem Tr[quadrupol] -14406.421895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction 3.734202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13305E+01 rms(broyden)= 0.13304E+01 rms(prec ) = 0.14749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6408 2.1034 0.8390 0.8390 0.4538 0.4538 0.4945 0.1252 0.2613 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38600806 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399992.94595875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.57629395 PAW double counting = 62532.95976152 -60916.17260197 entropy T*S EENTRO = -0.01243561 eigenvalues EBANDS = -2350.79739550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.54008757 eV energy without entropy = -373.52765197 energy(sigma->0) = -373.53594237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10460 total energy-change (2. order) :-0.5246806E+01 (-0.1581237E+00) number of electron 674.0000015 magnetization 51.2123929 augmentation part 201.0831462 magnetization 35.3651569 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.414720 electrons x Angstroem Tr[quadrupol] -14399.666129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005032 eV added-field ion interaction 23.599489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12980E+01 rms(broyden)= 0.12979E+01 rms(prec ) = 0.14664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6507 2.0769 1.0380 1.0380 0.5235 0.5235 0.3610 0.3610 0.1252 0.2457 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.24663717 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399854.54824321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.70131618 PAW double counting = 62570.69365262 -60954.31175398 entropy T*S EENTRO = -0.00697395 eigenvalues EBANDS = -2510.02776954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.78689397 eV energy without entropy = -378.77992002 energy(sigma->0) = -378.78456932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10616 total energy-change (2. order) :-0.5494247E+01 (-0.1599555E+00) number of electron 674.0000015 magnetization 48.4780190 augmentation part 201.0093498 magnetization 33.2418864 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.728758 electrons x Angstroem Tr[quadrupol] -14396.518799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015537 eV added-field ion interaction 52.341488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13647E+01 rms(broyden)= 0.13647E+01 rms(prec ) = 0.16610E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6667 1.7917 1.2642 1.2642 0.6451 0.6451 0.4177 0.4177 0.1252 0.2836 0.2836 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.97813066 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399784.68812827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.68434221 PAW double counting = 62554.43428102 -60936.56024054 entropy T*S EENTRO = -0.01835032 eigenvalues EBANDS = -2612.57741671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.28114121 eV energy without entropy = -384.26279089 energy(sigma->0) = -384.27502444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11169 total energy-change (2. order) :-0.4935720E+01 (-0.2202426E+00) number of electron 674.0000015 magnetization 47.0865743 augmentation part 200.7393599 magnetization 32.3830101 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.961043 electrons x Angstroem Tr[quadrupol] -14396.199748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027021 eV added-field ion interaction 71.892262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10554E+01 rms(broyden)= 0.10551E+01 rms(prec ) = 0.11499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6672 1.8753 1.8753 0.6573 0.6573 0.7054 0.7054 0.3617 0.3617 0.1252 0.2666 0.2241 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.51742103 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399782.94649956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.71190248 PAW double counting = 62485.78124670 -60865.12215964 entropy T*S EENTRO = -0.00165359 eigenvalues EBANDS = -2638.62335972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.21686157 eV energy without entropy = -389.21520798 energy(sigma->0) = -389.21631037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10145 total energy-change (2. order) :-0.9040628E+00 (-0.4105446E-01) number of electron 674.0000015 magnetization 46.6277055 augmentation part 200.7274692 magnetization 31.9836077 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.058033 electrons x Angstroem Tr[quadrupol] -14395.367439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032750 eV added-field ion interaction 53.893447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87205E+00 rms(broyden)= 0.87172E+00 rms(prec ) = 0.91430E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6323 1.9060 1.9060 0.6523 0.6523 0.6900 0.6900 0.3276 0.3276 0.1252 0.2781 0.1946 0.2354 0.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.51287683 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399793.37040994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.01156083 PAW double counting = 62475.05365021 -60853.92886431 entropy T*S EENTRO = -0.00894304 eigenvalues EBANDS = -2610.85703569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.12092437 eV energy without entropy = -390.11198134 energy(sigma->0) = -390.11794336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10237 total energy-change (2. order) :-0.7012270E+00 (-0.1135640E-01) number of electron 674.0000015 magnetization 43.6697217 augmentation part 200.4908333 magnetization 29.3649003 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.010035 electrons x Angstroem Tr[quadrupol] -14396.132714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029846 eV added-field ion interaction 66.516413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65446E+00 rms(broyden)= 0.65381E+00 rms(prec ) = 0.68031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6535 2.0062 2.0062 0.6807 0.6807 0.7042 0.7042 0.4617 0.4617 0.4191 0.1252 0.2539 0.2539 0.1959 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.13874730 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399799.00226040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.18733084 PAW double counting = 62475.87290381 -60855.00615355 entropy T*S EENTRO = -0.00937861 eigenvalues EBANDS = -2617.46958147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.82215135 eV energy without entropy = -390.81277274 energy(sigma->0) = -390.81902514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12120 total energy-change (2. order) :-0.4360710E+01 (-0.7486633E-01) number of electron 674.0000015 magnetization 39.1810239 augmentation part 200.5311807 magnetization 25.8698266 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.092444 electrons x Angstroem Tr[quadrupol] -14394.711723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034915 eV added-field ion interaction 71.943502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63294E+00 rms(broyden)= 0.63292E+00 rms(prec ) = 0.69090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7063 2.2103 2.2103 0.9399 0.9399 0.7501 0.6402 0.6402 0.4398 0.3794 0.3794 0.1252 0.2608 0.2608 0.2260 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.56076742 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399772.33492193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.80538942 PAW double counting = 62493.80414438 -60873.38564475 entropy T*S EENTRO = -0.01402571 eigenvalues EBANDS = -2650.08481089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.18286132 eV energy without entropy = -395.16883561 energy(sigma->0) = -395.17818609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13134 total energy-change (2. order) :-0.4479587E+01 (-0.1599854E+00) number of electron 674.0000015 magnetization 35.5956962 augmentation part 200.4496992 magnetization 23.9758600 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.112726 electrons x Angstroem Tr[quadrupol] -14394.185035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036223 eV added-field ion interaction 66.639270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57163E+00 rms(broyden)= 0.57157E+00 rms(prec ) = 0.60327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7343 2.4346 2.4346 1.1214 1.1214 0.6365 0.6365 0.5975 0.5975 0.3782 0.3782 0.3678 0.1252 0.2513 0.2513 0.1926 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.25522638 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399770.27157930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.61558742 PAW double counting = 62398.05127833 -60777.03957898 entropy T*S EENTRO = -0.01526383 eigenvalues EBANDS = -2648.72435873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.66244797 eV energy without entropy = -399.64718414 energy(sigma->0) = -399.65736003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12594 total energy-change (2. order) :-0.3498930E+01 (-0.9587957E-01) number of electron 674.0000015 magnetization 31.8122841 augmentation part 200.3297714 magnetization 21.3823184 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.072140 electrons x Angstroem Tr[quadrupol] -14393.884480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033629 eV added-field ion interaction 54.612021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54133E+00 rms(broyden)= 0.54131E+00 rms(prec ) = 0.57778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7763 3.3332 2.2763 1.2492 1.2492 0.6439 0.6439 0.6635 0.6635 0.3920 0.3920 0.4106 0.1252 0.2452 0.2452 0.1926 0.2393 0.2317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.23057191 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399776.40066134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.05704377 PAW double counting = 62327.33132408 -60705.75558851 entropy T*S EENTRO = -0.01231381 eigenvalues EBANDS = -2632.07799517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.16137834 eV energy without entropy = -403.14906453 energy(sigma->0) = -403.15727373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12618 total energy-change (2. order) :-0.3079974E+01 (-0.9779937E-01) number of electron 674.0000015 magnetization 26.9045640 augmentation part 200.1609427 magnetization 17.8799644 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.967471 electrons x Angstroem Tr[quadrupol] -14394.164640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027383 eV added-field ion interaction 46.393875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58985E+00 rms(broyden)= 0.58984E+00 rms(prec ) = 0.67272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8431 4.5267 2.3019 1.3685 1.3685 0.6689 0.6689 0.6809 0.6809 0.5427 0.3874 0.3874 0.1252 0.3332 0.2616 0.2616 0.2292 0.1923 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.01867109 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399788.64083081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.94851325 PAW double counting = 62259.58421374 -60637.49172302 entropy T*S EENTRO = -0.02058167 eigenvalues EBANDS = -2613.10585584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.24135252 eV energy without entropy = -406.22077085 energy(sigma->0) = -406.23449197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13118 total energy-change (2. order) :-0.3226321E+01 (-0.1361247E+00) number of electron 674.0000015 magnetization 24.8638408 augmentation part 200.0118836 magnetization 18.0626203 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.779351 electrons x Angstroem Tr[quadrupol] -14396.900315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017769 eV added-field ion interaction 65.276370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73202E+00 rms(broyden)= 0.73201E+00 rms(prec ) = 0.89284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8070 4.5775 2.3226 1.3809 1.3809 0.6732 0.6732 0.6783 0.6783 0.5474 0.3870 0.3870 0.1252 0.3326 0.2624 0.2624 0.2293 0.1923 0.1902 0.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.91078064 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399817.57270866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69595968 PAW double counting = 62163.40740979 -60540.94476095 entropy T*S EENTRO = -0.02604635 eigenvalues EBANDS = -2604.40454851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46767362 eV energy without entropy = -409.44162728 energy(sigma->0) = -409.45899151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11403 total energy-change (2. order) :-0.5650548E+00 (-0.2314024E-01) number of electron 674.0000015 magnetization 25.0511241 augmentation part 199.9509647 magnetization 19.1805882 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.688177 electrons x Angstroem Tr[quadrupol] -14398.661126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013855 eV added-field ion interaction 69.959532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67293E+00 rms(broyden)= 0.67293E+00 rms(prec ) = 0.81214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7985 4.5688 2.2986 1.3575 1.3575 0.4971 0.6712 0.6712 0.6867 0.6867 0.5810 0.3848 0.3848 0.3414 0.1252 0.2632 0.2632 0.2319 0.2203 0.1926 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.59785644 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399839.75524982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.32189092 PAW double counting = 62109.98655847 -60487.27546355 entropy T*S EENTRO = -0.02061711 eigenvalues EBANDS = -2587.35394453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.03272845 eV energy without entropy = -410.01211133 energy(sigma->0) = -410.02585608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) : 0.7904010E-01 (-0.1149316E-02) number of electron 674.0000015 magnetization 25.2647266 augmentation part 199.9543628 magnetization 19.3044214 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.718110 electrons x Angstroem Tr[quadrupol] -14398.831184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015087 eV added-field ion interaction 79.430221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66223E+00 rms(broyden)= 0.66223E+00 rms(prec ) = 0.79495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7882 4.5532 2.3065 1.3490 1.3490 0.8797 0.6730 0.6730 0.6933 0.6933 0.5989 0.3843 0.3843 0.3425 0.1252 0.2651 0.2651 0.2293 0.1916 0.1916 0.2026 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.06731426 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399837.85185223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.37070816 PAW double counting = 62113.84562633 -60491.14798333 entropy T*S EENTRO = -0.02155081 eigenvalues EBANDS = -2598.68219145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.95368835 eV energy without entropy = -409.93213754 energy(sigma->0) = -409.94650474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10505 total energy-change (2. order) : 0.5245518E-01 (-0.3220835E-03) number of electron 674.0000015 magnetization 25.0476133 augmentation part 199.9583782 magnetization 18.9878715 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.739357 electrons x Angstroem Tr[quadrupol] -14398.958469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015993 eV added-field ion interaction 86.192258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66691E+00 rms(broyden)= 0.66691E+00 rms(prec ) = 0.80198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7522 4.5590 2.2998 1.3483 1.3483 0.6642 0.6713 0.6713 0.6943 0.6943 0.5996 0.3845 0.3845 0.3452 0.1252 0.2648 0.2648 0.2293 0.2132 0.2132 0.1921 0.1908 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1439.82844488 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399835.18337793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.41275493 PAW double counting = 62114.95042107 -60492.24919697 entropy T*S EENTRO = -0.02191455 eigenvalues EBANDS = -2608.10460531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90123316 eV energy without entropy = -409.87931861 energy(sigma->0) = -409.89392831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10302 total energy-change (2. order) :-0.2691136E-01 (-0.1739105E-03) number of electron 674.0000015 magnetization 25.7176870 augmentation part 199.9533911 magnetization 19.7604292 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.742596 electrons x Angstroem Tr[quadrupol] -14399.272099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016133 eV added-field ion interaction 88.785557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64340E+00 rms(broyden)= 0.64340E+00 rms(prec ) = 0.76396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7776 4.5670 2.3192 1.4601 1.3558 1.3558 0.6808 0.6808 0.6792 0.6792 0.5984 0.3562 0.3562 0.3843 0.3843 0.3403 0.1252 0.2636 0.2636 0.2318 0.2160 0.2006 0.1930 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1442.42160427 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399837.75709582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36465320 PAW double counting = 62117.46527912 -60494.78258970 entropy T*S EENTRO = -0.02215515 eigenvalues EBANDS = -2608.08408118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.92814452 eV energy without entropy = -409.90598937 energy(sigma->0) = -409.92075947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11247 total energy-change (2. order) : 0.2271528E-01 (-0.5866919E-03) number of electron 674.0000015 magnetization 27.7800634 augmentation part 199.9571518 magnetization 21.4806390 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.761401 electrons x Angstroem Tr[quadrupol] -14398.996672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016960 eV added-field ion interaction 91.033893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65378E+00 rms(broyden)= 0.65378E+00 rms(prec ) = 0.78298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9057 4.6062 3.9810 2.2998 1.3743 1.3743 0.8274 0.8274 0.6448 0.6448 0.6895 0.6895 0.6073 0.3871 0.3871 0.3992 0.1252 0.3066 0.2584 0.2584 0.2660 0.2279 0.1925 0.1871 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1444.66911201 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399833.66112002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.40465906 PAW double counting = 62114.98927987 -60492.25642711 entropy T*S EENTRO = -0.02325050 eigenvalues EBANDS = -2614.49392329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90542924 eV energy without entropy = -409.88217874 energy(sigma->0) = -409.89767908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14844 total energy-change (2. order) : 0.3272266E+00 (-0.4511170E-02) number of electron 674.0000015 magnetization 32.8716018 augmentation part 199.9558812 magnetization 25.4596841 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.820264 electrons x Angstroem Tr[quadrupol] -14398.537383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019684 eV added-field ion interaction 98.071558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61554E+00 rms(broyden)= 0.61554E+00 rms(prec ) = 0.73555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0695 7.8183 4.9765 2.1994 1.3818 1.3818 0.9877 0.9877 0.7842 0.7842 0.6443 0.6443 0.5895 0.4544 0.3879 0.3879 0.1252 0.3236 0.3236 0.2598 0.2598 0.2516 0.2276 0.1925 0.1870 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1451.70405414 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399827.44854870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.74974431 PAW double counting = 62130.18575780 -60507.45885248 entropy T*S EENTRO = -0.02483638 eigenvalues EBANDS = -2627.75176202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57820260 eV energy without entropy = -409.55336622 energy(sigma->0) = -409.56992381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17243 total energy-change (2. order) : 0.9284085E-01 (-0.1906428E-01) number of electron 674.0000015 magnetization 33.1060877 augmentation part 199.9397806 magnetization 23.4538931 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.895797 electrons x Angstroem Tr[quadrupol] -14397.650037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023476 eV added-field ion interaction 107.102396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64487E+00 rms(broyden)= 0.64486E+00 rms(prec ) = 0.75369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0253 7.7249 4.9833 2.1994 1.3824 1.3824 0.9847 0.9847 0.7827 0.7827 0.6442 0.6442 0.5908 0.4557 0.3879 0.3879 0.1252 0.3231 0.3231 0.2598 0.2598 0.2515 0.2276 0.1925 0.1870 0.1770 0.0145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.73109933 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399821.33926432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.23335162 PAW double counting = 62180.97239419 -60558.46955839 entropy T*S EENTRO = -0.00963890 eigenvalues EBANDS = -2643.06998601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.48536175 eV energy without entropy = -409.47572286 energy(sigma->0) = -409.48214879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10796 total energy-change (2. order) :-0.6737223E-01 (-0.1562599E-03) number of electron 674.0000015 magnetization 23.2076894 augmentation part 199.9389411 magnetization 13.4855959 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.899461 electrons x Angstroem Tr[quadrupol] -14397.588615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023669 eV added-field ion interaction 107.540480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64786E+00 rms(broyden)= 0.64786E+00 rms(prec ) = 0.75680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9462 6.2853 2.5550 2.5550 2.1932 1.4578 1.4578 0.9015 0.9015 0.6401 0.6401 0.7051 0.7051 0.7043 0.5050 0.3878 0.3878 0.3670 0.1252 0.3107 0.2595 0.2595 0.2561 0.2276 0.1925 0.2024 0.1870 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1461.16899153 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399820.62955301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.18288109 PAW double counting = 62183.04150403 -60560.53169949 entropy T*S EENTRO = -0.00945624 eigenvalues EBANDS = -2644.24164263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.55273399 eV energy without entropy = -409.54327775 energy(sigma->0) = -409.54958191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17910 total energy-change (2. order) :-0.2045300E+01 (-0.8115865E-01) number of electron 674.0000015 magnetization 15.8306057 augmentation part 199.8501374 magnetization 10.5961786 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.659296 electrons x Angstroem Tr[quadrupol] -14400.432620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012717 eV added-field ion interaction 76.859040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66939E+00 rms(broyden)= 0.66937E+00 rms(prec ) = 0.72907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0086 6.8196 3.4497 3.4497 2.2655 1.4638 1.4638 0.9104 0.9104 0.7538 0.7538 0.6411 0.6411 0.5242 0.5242 0.4539 0.3882 0.3882 0.1252 0.3200 0.2585 0.2585 0.2731 0.2454 0.2276 0.1925 0.1871 0.1755 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.49850310 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399873.31637257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.08852421 PAW double counting = 62077.13791966 -60454.36684462 entropy T*S EENTRO = -0.02265178 eigenvalues EBANDS = -2561.08335235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59803361 eV energy without entropy = -411.57538183 energy(sigma->0) = -411.59048302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17724 total energy-change (2. order) :-0.1275510E+01 (-0.2707784E-01) number of electron 674.0000015 magnetization 5.0628042 augmentation part 199.7895640 magnetization 2.5633944 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.484479 electrons x Angstroem Tr[quadrupol] -14402.113960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006867 eV added-field ion interaction 55.033775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62473E+00 rms(broyden)= 0.62471E+00 rms(prec ) = 0.67708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 8.4778 4.0446 4.0446 2.3376 1.4482 1.4482 0.9229 0.9229 0.7649 0.7649 0.6429 0.6429 0.5439 0.4145 0.4145 0.3787 0.3787 0.3706 0.3706 0.1252 0.3170 0.2593 0.2593 0.2521 0.2277 0.1925 0.1768 0.1867 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.67908788 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399901.50514669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.92868316 PAW double counting = 61964.02091646 -60340.71107491 entropy T*S EENTRO = 0.00786558 eigenvalues EBANDS = -2511.76011623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.87354401 eV energy without entropy = -412.88140959 energy(sigma->0) = -412.87616587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17887 total energy-change (2. order) :-0.9614657E+00 (-0.4592391E-01) number of electron 674.0000015 magnetization 4.0431122 augmentation part 199.8006881 magnetization 3.3637260 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.274220 electrons x Angstroem Tr[quadrupol] -14404.172840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002200 eV added-field ion interaction 30.331508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53042E+00 rms(broyden)= 0.53041E+00 rms(prec ) = 0.60313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0864 10.0948 3.5165 3.5165 2.2418 1.4947 1.4947 0.9027 0.9027 0.6509 0.6509 0.7039 0.7039 0.6717 0.4710 0.4710 0.4347 0.4347 0.3884 0.3884 0.1252 0.3197 0.2821 0.2588 0.2588 0.2490 0.2275 0.1925 0.1869 0.1770 0.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.98148767 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399926.40990994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16506900 PAW double counting = 61837.46634448 -60213.65551786 entropy T*S EENTRO = 0.00550541 eigenvalues EBANDS = -2462.85422920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.83500972 eV energy without entropy = -413.84051513 energy(sigma->0) = -413.83684485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17210 total energy-change (2. order) :-0.4513216E+00 (-0.1310895E-01) number of electron 674.0000015 magnetization 7.0341186 augmentation part 199.8408717 magnetization 6.6178494 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.090997 electrons x Angstroem Tr[quadrupol] -14404.548515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction 5.721132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49360E+00 rms(broyden)= 0.49360E+00 rms(prec ) = 0.58382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 10.8447 3.3764 3.3764 2.1485 1.5908 1.5908 0.9662 0.9662 0.7414 0.7414 0.6257 0.6257 0.6798 0.6025 0.6025 0.5058 0.4908 0.3875 0.3875 0.1252 0.3310 0.2924 0.2590 0.2590 0.2505 0.2276 0.2139 0.1925 0.1870 0.1772 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.37306943 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399936.02405099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80283618 PAW double counting = 61882.22078056 -60258.88077229 entropy T*S EENTRO = 0.00482347 eigenvalues EBANDS = -2428.24925843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28633134 eV energy without entropy = -414.29115482 energy(sigma->0) = -414.28793917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17436 total energy-change (2. order) :-0.1457510E+00 (-0.1111024E-01) number of electron 674.0000015 magnetization 4.9918008 augmentation part 199.8564166 magnetization 3.9388937 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.015901 electrons x Angstroem Tr[quadrupol] -14404.685092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.620196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42470E+00 rms(broyden)= 0.42470E+00 rms(prec ) = 0.49464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 13.7921 3.4909 3.4909 2.0221 1.7479 1.7479 1.0917 1.0917 0.8598 0.8598 0.6420 0.6420 0.6862 0.6862 0.5113 0.5113 0.4503 0.3868 0.3868 0.3693 0.1252 0.2985 0.2985 0.2590 0.2590 0.2510 0.2276 0.1925 0.1869 0.1803 0.1765 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27236817 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399941.42888350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64551965 PAW double counting = 61960.10236153 -60337.35622146 entropy T*S EENTRO = 0.00819885 eigenvalues EBANDS = -2417.14166635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43208239 eV energy without entropy = -414.44028124 energy(sigma->0) = -414.43481534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17575 total energy-change (2. order) :-0.8812037E+00 (-0.1550886E-01) number of electron 674.0000015 magnetization 2.3240612 augmentation part 199.9164308 magnetization 1.6687527 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.045961 electrons x Angstroem Tr[quadrupol] -14407.174388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -3.163920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30091E+00 rms(broyden)= 0.30090E+00 rms(prec ) = 0.32824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 16.6316 3.3957 3.3957 1.9639 1.9639 1.7533 1.1107 1.1107 0.9628 0.9628 0.6473 0.6473 0.6560 0.6560 0.5254 0.5254 0.4451 0.4451 0.3874 0.3874 0.1252 0.3403 0.3051 0.2589 0.2589 0.2776 0.2494 0.2276 0.1925 0.1870 0.1770 0.1794 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.48819754 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399959.69408017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66072920 PAW double counting = 61995.87387987 -60373.85435030 entropy T*S EENTRO = 0.00705981 eigenvalues EBANDS = -2394.26096273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31328605 eV energy without entropy = -415.32034586 energy(sigma->0) = -415.31563932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16441 total energy-change (2. order) :-0.5595364E+00 (-0.6229751E-02) number of electron 674.0000015 magnetization 2.1057040 augmentation part 199.9827207 magnetization 2.0051727 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.176042 electrons x Angstroem Tr[quadrupol] -14408.036041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000907 eV added-field ion interaction -7.916630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23290E+00 rms(broyden)= 0.23289E+00 rms(prec ) = 0.24640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 18.2984 3.4259 3.4259 2.1395 2.1395 1.5567 1.1033 1.1033 1.1007 1.1007 0.6700 0.6700 0.6438 0.6438 0.6013 0.5087 0.5087 0.4448 0.4448 0.3874 0.3874 0.1252 0.3191 0.3007 0.2591 0.2591 0.2636 0.2482 0.2276 0.1925 0.1870 0.1770 0.1795 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.73464303 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399957.25896427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.93406883 PAW double counting = 62000.12538272 -60378.62449213 entropy T*S EENTRO = 0.00489117 eigenvalues EBANDS = -2391.25459255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87282248 eV energy without entropy = -415.87771365 energy(sigma->0) = -415.87445287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15459 total energy-change (2. order) :-0.3293476E+00 (-0.2953899E-02) number of electron 674.0000015 magnetization 1.8815003 augmentation part 200.0400312 magnetization 1.8052741 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.161632 electrons x Angstroem Tr[quadrupol] -14407.859531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000764 eV added-field ion interaction -10.644380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19590E+00 rms(broyden)= 0.19590E+00 rms(prec ) = 0.21178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 19.4749 3.3772 3.3772 2.1306 2.1306 1.5572 1.3732 1.3732 1.0009 1.0009 0.7488 0.7488 0.6381 0.6381 0.5812 0.5812 0.5033 0.5033 0.4643 0.3871 0.3871 0.3714 0.1252 0.3151 0.2942 0.2590 0.2590 0.2566 0.2276 0.2448 0.1925 0.1870 0.1771 0.1794 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.00703544 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399938.40206126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43394198 PAW double counting = 62025.80007616 -60404.74589664 entropy T*S EENTRO = 0.00450538 eigenvalues EBANDS = -2406.76601190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20217009 eV energy without entropy = -416.20667548 energy(sigma->0) = -416.20367189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14533 total energy-change (2. order) :-0.1584627E+00 (-0.1339055E-02) number of electron 674.0000015 magnetization 1.5516689 augmentation part 200.0668462 magnetization 1.4995287 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.107443 electrons x Angstroem Tr[quadrupol] -14407.433234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000338 eV added-field ion interaction -8.037467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17447E+00 rms(broyden)= 0.17447E+00 rms(prec ) = 0.18627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 20.1531 3.3050 3.3050 2.1314 2.1314 1.5449 1.5449 1.5025 1.0031 1.0031 0.7870 0.7870 0.6409 0.6409 0.6288 0.6288 0.5081 0.5081 0.3872 0.3872 0.4183 0.4183 0.1252 0.3204 0.2986 0.2590 0.2590 0.2698 0.2489 0.2281 0.2281 0.1925 0.1870 0.1771 0.1794 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.61437479 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399919.67357782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17216872 PAW double counting = 62036.73105026 -60415.80070908 entropy T*S EENTRO = 0.00407906 eigenvalues EBANDS = -2427.87425943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36063276 eV energy without entropy = -416.36471182 energy(sigma->0) = -416.36199245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13138 total energy-change (2. order) :-0.9630299E-01 (-0.7161039E-03) number of electron 674.0000015 magnetization 1.1677373 augmentation part 200.0863173 magnetization 1.1651242 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.066331 electrons x Angstroem Tr[quadrupol] -14407.056820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -5.159904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15590E+00 rms(broyden)= 0.15590E+00 rms(prec ) = 0.16715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 20.6090 3.2379 3.2379 2.1866 2.1866 1.7086 1.7086 1.3835 1.0227 1.0227 0.8221 0.8221 0.6436 0.6436 0.6546 0.6546 0.5162 0.5162 0.4419 0.4419 0.3874 0.3874 0.3525 0.1252 0.3075 0.2991 0.2591 0.2591 0.2543 0.2458 0.2277 0.1925 0.1870 0.1656 0.1797 0.1770 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.49214685 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399904.01951623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99754021 PAW double counting = 62043.14188065 -60422.29565881 entropy T*S EENTRO = 0.00380871 eigenvalues EBANDS = -2446.24337786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45693575 eV energy without entropy = -416.46074445 energy(sigma->0) = -416.45820532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13440 total energy-change (2. order) :-0.8638299E-01 (-0.9252054E-03) number of electron 674.0000015 magnetization 0.8495718 augmentation part 200.1119222 magnetization 0.9030617 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.018510 electrons x Angstroem Tr[quadrupol] -14406.479199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -1.439932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12137E+00 rms(broyden)= 0.12137E+00 rms(prec ) = 0.12876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 21.0493 3.1804 3.1804 2.2892 2.2892 1.8944 1.8944 1.3068 1.0495 1.0495 0.9215 0.9215 0.6464 0.6464 0.6736 0.6736 0.5218 0.5218 0.5299 0.3873 0.3873 0.4307 0.4307 0.1252 0.3315 0.3192 0.2865 0.2590 0.2590 0.2552 0.2276 0.2426 0.1925 0.1870 0.1794 0.1770 0.1653 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21223817 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399882.07048565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.79317479 PAW double counting = 62052.27480803 -60431.57154009 entropy T*S EENTRO = 0.00334729 eigenvalues EBANDS = -2471.65110200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54331873 eV energy without entropy = -416.54666603 energy(sigma->0) = -416.54443450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14418 total energy-change (2. order) :-0.1788338E+00 (-0.1611257E-02) number of electron 674.0000015 magnetization 0.8605792 augmentation part 200.1458812 magnetization 0.9432289 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.051787 electrons x Angstroem Tr[quadrupol] -14405.531577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 3.874021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90013E-01 rms(broyden)= 0.90011E-01 rms(prec ) = 0.95124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 21.3418 3.1560 3.1560 2.2473 2.2473 2.1684 2.1684 1.3594 1.0511 1.0511 1.0419 1.0419 0.7021 0.7021 0.6451 0.6451 0.5731 0.5152 0.5152 0.4820 0.4820 0.3873 0.3873 0.3749 0.1252 0.3200 0.2942 0.2884 0.2590 0.2590 0.2530 0.2276 0.2427 0.1925 0.1870 0.1770 0.1794 0.1658 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52612196 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399849.41189788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43856303 PAW double counting = 62062.75475464 -60442.23516752 entropy T*S EENTRO = 0.00277660 eigenvalues EBANDS = -2509.26354410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72215255 eV energy without entropy = -416.72492915 energy(sigma->0) = -416.72307808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13853 total energy-change (2. order) :-0.1537212E+00 (-0.1239049E-02) number of electron 674.0000015 magnetization 1.0288847 augmentation part 200.1657704 magnetization 1.0684308 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.120082 electrons x Angstroem Tr[quadrupol] -14404.517671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction 8.266381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71851E-01 rms(broyden)= 0.71848E-01 rms(prec ) = 0.81876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 21.5524 3.1310 3.1310 2.9092 2.4440 2.4440 1.9093 1.3138 1.1387 1.1387 1.0394 1.0394 0.7288 0.7288 0.6437 0.6437 0.6449 0.6449 0.5147 0.5147 0.3873 0.3873 0.4272 0.4272 0.1252 0.3437 0.3094 0.2972 0.2590 0.2590 0.2717 0.2530 0.2276 0.2416 0.1925 0.1870 0.1770 0.1794 0.1659 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.91813861 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399820.33507979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14374692 PAW double counting = 62067.99246606 -60447.55150558 entropy T*S EENTRO = 0.00263455 eigenvalues EBANDS = -2542.51251523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87587373 eV energy without entropy = -416.87850828 energy(sigma->0) = -416.87675191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13975 total energy-change (2. order) :-0.1332782E+00 (-0.1491152E-02) number of electron 674.0000015 magnetization 0.9454120 augmentation part 200.1774280 magnetization 0.8917613 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.201261 electrons x Angstroem Tr[quadrupol] -14403.083158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001185 eV added-field ion interaction 12.653695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49840E-01 rms(broyden)= 0.49837E-01 rms(prec ) = 0.58058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 21.8130 3.5472 3.1247 3.1247 2.4304 2.4304 1.9205 1.0404 1.0404 1.1906 1.1906 1.1751 0.7342 0.7342 0.6440 0.6440 0.7207 0.7207 0.5152 0.5152 0.4632 0.4632 0.3873 0.3873 0.3942 0.1252 0.3340 0.3135 0.2885 0.2590 0.2590 0.2690 0.2276 0.2514 0.2422 0.1925 0.1870 0.1770 0.1794 0.1658 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.30469022 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399786.77259914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86260624 PAW double counting = 62070.01035456 -60449.60428716 entropy T*S EENTRO = 0.00223673 eigenvalues EBANDS = -2580.27839407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00915188 eV energy without entropy = -417.01138862 energy(sigma->0) = -417.00989746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12576 total energy-change (2. order) :-0.7220550E-01 (-0.6170480E-03) number of electron 674.0000015 magnetization 0.6225998 augmentation part 200.1851540 magnetization 0.5473813 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.247125 electrons x Angstroem Tr[quadrupol] -14402.030678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001787 eV added-field ion interaction 13.325212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41192E-01 rms(broyden)= 0.41190E-01 rms(prec ) = 0.44067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 22.0989 4.1278 3.1323 3.1323 2.3986 2.3986 1.7034 1.7034 1.0432 1.0432 1.1028 1.1028 0.8728 0.8728 0.7274 0.7274 0.6441 0.6441 0.6057 0.5154 0.5154 0.3873 0.3873 0.4337 0.4337 0.1252 0.3458 0.3188 0.3020 0.2985 0.2590 0.2590 0.2276 0.2614 0.2514 0.2418 0.1925 0.1870 0.1770 0.1794 0.1658 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.97560525 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399765.63958455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69707826 PAW double counting = 62071.34823458 -60450.98267849 entropy T*S EENTRO = 0.00206030 eigenvalues EBANDS = -2601.94831346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08135738 eV energy without entropy = -417.08341768 energy(sigma->0) = -417.08204415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11892 total energy-change (2. order) :-0.3087859E-01 (-0.4202865E-03) number of electron 674.0000015 magnetization 0.5877948 augmentation part 200.1915459 magnetization 0.5453988 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.281076 electrons x Angstroem Tr[quadrupol] -14400.904791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002311 eV added-field ion interaction 9.285519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47426E-01 rms(broyden)= 0.47425E-01 rms(prec ) = 0.54049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 22.1339 4.8398 3.1364 3.1364 2.4283 2.4283 1.9269 1.9269 1.1882 1.1882 1.0392 1.0392 0.8881 0.8881 0.7310 0.7310 0.6439 0.6439 0.6333 0.5143 0.5143 0.4578 0.4578 0.3873 0.3873 0.4046 0.1252 0.3601 0.3097 0.2973 0.2590 0.2590 0.2830 0.2276 0.2573 0.2511 0.2414 0.1925 0.1870 0.1770 0.1794 0.1658 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.93538731 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399747.69865803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59033257 PAW double counting = 62071.82887804 -60451.48978733 entropy T*S EENTRO = 0.00185249 eigenvalues EBANDS = -2615.74648175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11223597 eV energy without entropy = -417.11408846 energy(sigma->0) = -417.11285346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11508 total energy-change (2. order) :-0.8383984E-02 (-0.3035605E-03) number of electron 674.0000015 magnetization 0.6454805 augmentation part 200.1924925 magnetization 0.5832460 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.296286 electrons x Angstroem Tr[quadrupol] -14400.139990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002568 eV added-field ion interaction 8.019947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48557E-01 rms(broyden)= 0.48556E-01 rms(prec ) = 0.57470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 22.0856 5.5356 3.1342 3.1342 2.4802 2.4802 1.9929 1.9929 1.2327 1.2327 1.0366 1.0366 0.9706 0.7375 0.7375 0.7641 0.7641 0.6438 0.6438 0.5736 0.5142 0.5142 0.4567 0.4567 0.3873 0.3873 0.3820 0.1252 0.3283 0.3148 0.2590 0.2590 0.2889 0.2774 0.2276 0.2541 0.2478 0.2421 0.1925 0.1870 0.1794 0.1770 0.1658 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.66955885 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399734.82518211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53529188 PAW double counting = 62075.62715548 -60455.29826780 entropy T*S EENTRO = 0.00190852 eigenvalues EBANDS = -2627.29732551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12061995 eV energy without entropy = -417.12252847 energy(sigma->0) = -417.12125612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11322 total energy-change (2. order) :-0.3426061E-01 (-0.2144914E-03) number of electron 674.0000015 magnetization 0.0800919 augmentation part 200.1899320 magnetization -0.0114619 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.297771 electrons x Angstroem Tr[quadrupol] -14399.722935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002594 eV added-field ion interaction 7.171716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37838E-01 rms(broyden)= 0.37838E-01 rms(prec ) = 0.42583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 22.1907 4.3090 2.9950 2.9950 2.7683 1.7698 1.7698 1.6647 1.0481 1.0481 0.9925 0.9925 0.7819 0.7819 0.6170 0.5630 0.5630 0.5073 0.5073 0.5363 0.4442 0.4100 0.3875 0.1274 0.3296 0.3088 0.2817 0.2817 0.1649 0.1657 0.1760 0.1796 0.1865 0.1934 0.2811 0.2714 0.2328 0.2441 0.2523 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.82130184 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399728.87265250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48674344 PAW double counting = 62080.10361750 -60459.77328578 entropy T*S EENTRO = 0.00206565 eigenvalues EBANDS = -2632.38891144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15488056 eV energy without entropy = -417.15694621 energy(sigma->0) = -417.15556911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12637 total energy-change (2. order) :-0.4609564E-01 (-0.4495453E-03) number of electron 674.0000015 magnetization 0.1077253 augmentation part 200.1764197 magnetization 0.1426082 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.242338 electrons x Angstroem Tr[quadrupol] -14400.217910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001718 eV added-field ion interaction 5.836624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21341E-01 rms(broyden)= 0.21337E-01 rms(prec ) = 0.21989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 22.1161 4.7094 2.9705 2.9705 2.6636 1.8285 1.8285 1.4259 1.4259 1.0532 1.0532 1.0137 0.7999 0.7999 0.5826 0.5826 0.6236 0.6007 0.5050 0.5050 0.4595 0.4558 0.1218 0.4120 0.3570 0.1649 0.1657 0.1761 0.1796 0.1864 0.1932 0.3226 0.2838 0.2838 0.3024 0.2326 0.2774 0.2722 0.2437 0.2516 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.48708552 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399742.74162149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50759562 PAW double counting = 62072.16115207 -60451.73205780 entropy T*S EENTRO = 0.00233068 eigenvalues EBANDS = -2617.35170154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20097620 eV energy without entropy = -417.20330688 energy(sigma->0) = -417.20175310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11094 total energy-change (2. order) :-0.4076755E-01 (-0.1233737E-03) number of electron 674.0000015 magnetization 0.1047990 augmentation part 200.1705035 magnetization 0.1271171 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.236438 electrons x Angstroem Tr[quadrupol] -14400.017352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001635 eV added-field ion interaction 4.989092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16004E-01 rms(broyden)= 0.16004E-01 rms(prec ) = 0.18070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 22.0469 6.0426 2.9805 2.9805 2.5788 2.0734 2.0734 1.5712 1.5712 1.0510 1.0510 1.0055 0.7993 0.7993 0.7598 0.6279 0.5796 0.5796 0.5024 0.5024 0.5045 0.1234 0.4317 0.4178 0.4047 0.3611 0.1649 0.1657 0.1762 0.1931 0.1864 0.1795 0.2842 0.2842 0.3160 0.3035 0.2322 0.2772 0.2726 0.2435 0.2516 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.63963646 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399740.97609747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47675890 PAW double counting = 62075.76785605 -60455.32741757 entropy T*S EENTRO = 0.00229598 eigenvalues EBANDS = -2618.29101682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24174375 eV energy without entropy = -417.24403973 energy(sigma->0) = -417.24250908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11615 total energy-change (2. order) :-0.4324815E-01 (-0.1686073E-03) number of electron 674.0000015 magnetization -0.0190397 augmentation part 200.1642590 magnetization -0.0063041 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.229757 electrons x Angstroem Tr[quadrupol] -14399.868386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001544 eV added-field ion interaction 4.848121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13153E-01 rms(broyden)= 0.13153E-01 rms(prec ) = 0.15317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 22.2121 7.0816 2.9861 2.9861 2.6925 2.1187 2.1187 1.5278 1.5278 1.0519 1.0519 0.9405 0.9405 0.7961 0.7961 0.5855 0.5855 0.6334 0.4985 0.4985 0.5504 0.4948 0.4395 0.1232 0.4125 0.3710 0.1649 0.1657 0.1762 0.1930 0.1864 0.1795 0.3250 0.3250 0.2837 0.2837 0.2936 0.2325 0.2766 0.2693 0.2436 0.2487 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.49875609 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399739.54459566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44920925 PAW double counting = 62079.84420973 -60459.39051510 entropy T*S EENTRO = 0.00222203 eigenvalues EBANDS = -2619.61051897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28499190 eV energy without entropy = -417.28721393 energy(sigma->0) = -417.28573258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10917 total energy-change (2. order) :-0.4013255E-01 (-0.5519106E-04) number of electron 674.0000015 magnetization -0.1135811 augmentation part 200.1653229 magnetization -0.0834474 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.226566 electrons x Angstroem Tr[quadrupol] -14399.795951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001502 eV added-field ion interaction 4.780782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10263E-01 rms(broyden)= 0.10263E-01 rms(prec ) = 0.10850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4177 22.4391 8.0076 2.9756 2.9756 2.8504 2.1883 2.1883 1.5617 1.5617 1.0620 1.0620 1.0548 1.0548 0.7907 0.7907 0.6464 0.6464 0.5965 0.5965 0.5016 0.5016 0.4814 0.4722 0.4155 0.3874 0.3874 0.1200 0.3303 0.2827 0.2827 0.1648 0.1657 0.1765 0.1795 0.1929 0.1862 0.3072 0.2832 0.2317 0.2700 0.2435 0.2485 0.2619 0.2557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.43145979 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399738.53383844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41163021 PAW double counting = 62079.30647165 -60458.84766016 entropy T*S EENTRO = 0.00224299 eigenvalues EBANDS = -2620.56167123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32512445 eV energy without entropy = -417.32736744 energy(sigma->0) = -417.32587211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11126 total energy-change (2. order) :-0.4645549E-01 (-0.4900769E-04) number of electron 674.0000015 magnetization -0.0964350 augmentation part 200.1675038 magnetization -0.0559157 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.220934 electrons x Angstroem Tr[quadrupol] -14399.728159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001428 eV added-field ion interaction 4.661940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10619E-01 rms(broyden)= 0.10619E-01 rms(prec ) = 0.11765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 15.8469 7.4308 2.9877 2.9877 2.6003 2.0130 2.0130 1.3224 0.9333 0.9333 1.0665 1.0665 0.7425 0.7425 0.6449 0.6449 0.6296 0.5023 0.5023 0.5343 0.4858 0.3997 0.3963 0.1279 0.3446 0.3054 0.3054 0.1653 0.1640 0.1865 0.1774 0.1794 0.2180 0.2180 0.2877 0.2666 0.2539 0.2539 0.2433 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.31269185 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399737.72731151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36533100 PAW double counting = 62077.90467196 -60457.44488861 entropy T*S EENTRO = 0.00231687 eigenvalues EBANDS = -2621.25063223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37157994 eV energy without entropy = -417.37389682 energy(sigma->0) = -417.37235223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11645 total energy-change (2. order) :-0.4345073E-01 (-0.5143351E-04) number of electron 674.0000015 magnetization -0.0095083 augmentation part 200.1686306 magnetization 0.0187617 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.210503 electrons x Angstroem Tr[quadrupol] -14400.118180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001296 eV added-field ion interaction 13.234729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10202E-01 rms(broyden)= 0.10202E-01 rms(prec ) = 0.12730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 15.8487 8.1217 3.0265 3.0265 2.4923 2.0985 2.0985 1.4375 0.9428 0.9428 1.1028 1.1028 0.7565 0.7565 0.6765 0.6765 0.5638 0.5198 0.5198 0.4850 0.4850 0.4702 0.3910 0.3910 0.1274 0.3333 0.1640 0.1653 0.1865 0.1775 0.1794 0.2183 0.2183 0.3065 0.2971 0.2882 0.2658 0.2532 0.2532 0.2425 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.88561285 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399738.00669204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32512259 PAW double counting = 62078.28345240 -60457.83292704 entropy T*S EENTRO = 0.00227283 eigenvalues EBANDS = -2629.53811299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41503067 eV energy without entropy = -417.41730350 energy(sigma->0) = -417.41578828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10759 total energy-change (2. order) :-0.1094358E-01 (-0.1580415E-04) number of electron 674.0000015 magnetization 0.0057704 augmentation part 200.1678636 magnetization 0.0122201 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.201827 electrons x Angstroem Tr[quadrupol] -14400.320529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001192 eV added-field ion interaction 16.904500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73323E-02 rms(broyden)= 0.73321E-02 rms(prec ) = 0.10465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 16.0563 8.4936 3.0276 3.0276 2.3149 2.3149 1.8598 1.7715 1.1528 1.1528 0.9446 0.9446 0.7721 0.7721 0.7043 0.7043 0.5681 0.5681 0.5523 0.5112 0.5112 0.4578 0.4131 0.3925 0.3523 0.1278 0.3158 0.3096 0.1640 0.1653 0.1866 0.1775 0.1792 0.2189 0.2189 0.2869 0.2869 0.2650 0.2527 0.2527 0.2422 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.55548766 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399738.54076303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31760041 PAW double counting = 62079.42432415 -60458.97827426 entropy T*S EENTRO = 0.00225761 eigenvalues EBANDS = -2632.67284752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42597425 eV energy without entropy = -417.42823186 energy(sigma->0) = -417.42672679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8476 total energy-change (2. order) :-0.2941011E-02 (-0.4981011E-05) number of electron 674.0000015 magnetization 0.0180493 augmentation part 200.1680701 magnetization 0.0193550 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.196907 electrons x Angstroem Tr[quadrupol] -14400.434682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001134 eV added-field ion interaction 18.254872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33631E-02 rms(broyden)= 0.33627E-02 rms(prec ) = 0.43679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2996 16.0753 9.1083 3.0199 3.0199 2.3600 2.3600 1.9264 1.9264 0.9420 0.9420 1.1183 1.1183 0.8528 0.8528 0.7264 0.7264 0.5882 0.5882 0.6123 0.6123 0.4933 0.4933 0.1011 0.4414 0.3850 0.3850 0.3506 0.1655 0.1642 0.1863 0.1774 0.1790 0.2195 0.2195 0.3119 0.3064 0.2838 0.2919 0.2674 0.2515 0.2406 0.2443 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.90591764 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399739.25121996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31622442 PAW double counting = 62079.25510872 -60458.81113549 entropy T*S EENTRO = 0.00227832 eigenvalues EBANDS = -2633.31232964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42891526 eV energy without entropy = -417.43119358 energy(sigma->0) = -417.42967470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8082 total energy-change (2. order) :-0.1700892E-02 (-0.3811488E-05) number of electron 674.0000015 magnetization 0.0405614 augmentation part 200.1683487 magnetization 0.0378344 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.192942 electrons x Angstroem Tr[quadrupol] -14400.499168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001089 eV added-field ion interaction 18.462985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31151E-02 rms(broyden)= 0.31147E-02 rms(prec ) = 0.35084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 16.2207 9.8014 2.9939 2.9939 2.3889 2.3889 1.9531 1.9531 0.9517 0.9517 1.1344 1.1344 1.1306 0.7978 0.7636 0.7636 0.6412 0.5700 0.5700 0.5955 0.5193 0.5193 0.0864 0.4383 0.3907 0.3907 0.3886 0.3387 0.1657 0.1644 0.1865 0.1773 0.1790 0.2156 0.2156 0.3118 0.3034 0.2917 0.2790 0.2666 0.2414 0.2475 0.2475 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.11407557 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399740.19199838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31696986 PAW double counting = 62078.33868515 -60457.89463172 entropy T*S EENTRO = 0.00230344 eigenvalues EBANDS = -2632.58226079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43061615 eV energy without entropy = -417.43291959 energy(sigma->0) = -417.43138397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7295 total energy-change (2. order) :-0.9076061E-03 (-0.2244188E-05) number of electron 674.0000015 magnetization 0.0318108 augmentation part 200.1682551 magnetization 0.0235262 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.190375 electrons x Angstroem Tr[quadrupol] -14400.513804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001060 eV added-field ion interaction 18.217370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27397E-02 rms(broyden)= 0.27396E-02 rms(prec ) = 0.29022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2346 13.9930 9.1042 2.0931 2.0931 2.3794 2.0625 1.5389 1.5389 0.9936 0.9936 1.1453 0.9380 0.9380 0.7349 0.6949 0.5887 0.5887 0.5753 0.5424 0.4918 0.4918 0.0814 0.3977 0.3977 0.3642 0.1656 0.1644 0.1871 0.1774 0.1783 0.3280 0.3094 0.2989 0.2902 0.2693 0.2649 0.2576 0.2410 0.2458 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.86848922 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399740.78274184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31807661 PAW double counting = 62077.66988860 -60457.22496636 entropy T*S EENTRO = 0.00230303 eigenvalues EBANDS = -2631.74881376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43152376 eV energy without entropy = -417.43382679 energy(sigma->0) = -417.43229144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7390 total energy-change (2. order) : 0.8827382E-03 (-0.3324558E-05) number of electron 674.0000015 magnetization 0.0089248 augmentation part 200.1680484 magnetization 0.0041996 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.188820 electrons x Angstroem Tr[quadrupol] -14400.545231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001043 eV added-field ion interaction 18.068593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24376E-02 rms(broyden)= 0.24373E-02 rms(prec ) = 0.31956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 15.2896 9.9704 2.0679 2.0679 2.3844 2.3844 1.6999 1.6999 0.9983 0.9983 1.1453 0.9490 0.9490 0.8250 0.6937 0.5846 0.5846 0.5806 0.5407 0.5053 0.5053 0.0747 0.4097 0.4097 0.3802 0.3654 0.1656 0.1645 0.1866 0.1775 0.1783 0.3185 0.3090 0.2945 0.2901 0.2688 0.2624 0.2624 0.2412 0.2458 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.71972926 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399741.61544851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32460429 PAW double counting = 62077.32752672 -60456.88180304 entropy T*S EENTRO = 0.00228102 eigenvalues EBANDS = -2630.77377150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43064102 eV energy without entropy = -417.43292204 energy(sigma->0) = -417.43140136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7085 total energy-change (2. order) :-0.1352509E-02 (-0.1861417E-05) number of electron 674.0000015 magnetization 0.0008424 augmentation part 200.1689583 magnetization -0.0005540 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.187558 electrons x Angstroem Tr[quadrupol] -14400.524977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001029 eV added-field ion interaction 17.388162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13456E-02 rms(broyden)= 0.13451E-02 rms(prec ) = 0.15560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3003 16.3301 10.0907 2.0687 2.0687 2.4661 2.4661 1.7113 1.7113 1.2621 0.9901 0.9901 0.9565 0.9565 0.8415 0.6050 0.6050 0.6922 0.6042 0.5275 0.5275 0.5371 0.0746 0.4206 0.4088 0.4088 0.3638 0.3541 0.1645 0.1656 0.1866 0.1784 0.1775 0.3105 0.3068 0.2904 0.2774 0.2683 0.2601 0.2568 0.2403 0.2456 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.03931247 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399741.79793817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32320493 PAW double counting = 62076.98447844 -60456.54148668 entropy T*S EENTRO = 0.00229843 eigenvalues EBANDS = -2629.90810369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43199353 eV energy without entropy = -417.43429197 energy(sigma->0) = -417.43275968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6464 total energy-change (2. order) :-0.3051665E-03 (-0.6142991E-06) number of electron 674.0000015 magnetization 0.0103496 augmentation part 200.1693220 magnetization 0.0102200 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.187102 electrons x Angstroem Tr[quadrupol] -14400.522907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001024 eV added-field ion interaction 17.345882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95529E-03 rms(broyden)= 0.95493E-03 rms(prec ) = 0.10465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 16.4173 10.1615 2.1326 2.1326 2.3987 2.3987 1.9856 1.5656 1.5656 0.9914 0.9914 0.9674 0.9674 0.8232 0.8232 0.6908 0.5624 0.5624 0.5902 0.5403 0.5122 0.5122 0.0751 0.4104 0.4104 0.3672 0.3672 0.1867 0.1776 0.1784 0.1656 0.1645 0.3139 0.3139 0.2989 0.2905 0.2715 0.2667 0.2375 0.2561 0.2495 0.2436 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.99703722 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399741.77170592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32257250 PAW double counting = 62076.80687516 -60456.36453203 entropy T*S EENTRO = 0.00231716 eigenvalues EBANDS = -2629.89110352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43229870 eV energy without entropy = -417.43461585 energy(sigma->0) = -417.43307108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6663 total energy-change (2. order) :-0.3278848E-03 (-0.6370875E-06) number of electron 674.0000015 magnetization 0.0126748 augmentation part 200.1692963 magnetization 0.0101582 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.187582 electrons x Angstroem Tr[quadrupol] -14400.488120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001029 eV added-field ion interaction 16.830765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74089E-03 rms(broyden)= 0.74045E-03 rms(prec ) = 0.79750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2949 16.4957 10.1783 2.1326 2.1326 2.3743 2.3085 2.3085 1.6136 1.6136 1.0214 1.0214 0.9294 0.9294 0.9362 0.9362 0.6928 0.5651 0.5651 0.5805 0.5805 0.5864 0.4990 0.4990 0.0751 0.4075 0.4075 0.3670 0.3670 0.1645 0.1656 0.1865 0.1781 0.1781 0.3182 0.3098 0.2970 0.2905 0.2705 0.2661 0.2352 0.2565 0.2482 0.2438 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.48191545 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399741.74539426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32274774 PAW double counting = 62077.03572228 -60456.59358297 entropy T*S EENTRO = 0.00230850 eigenvalues EBANDS = -2629.40258405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43262658 eV energy without entropy = -417.43493508 energy(sigma->0) = -417.43339608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4633 total energy-change (2. order) :-0.1808790E-03 (-0.2731200E-06) number of electron 674.0000015 magnetization 0.0052848 augmentation part 200.1691144 magnetization 0.0020564 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.187841 electrons x Angstroem Tr[quadrupol] -14400.460285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001032 eV added-field ion interaction 16.293480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79029E-03 rms(broyden)= 0.78990E-03 rms(prec ) = 0.84322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0810 11.7443 4.4459 2.4037 2.4037 1.9267 1.9267 1.6439 1.6439 1.3185 1.0452 1.0452 0.7472 0.7472 0.8384 0.8384 0.6809 0.6809 0.5855 0.5855 0.0643 0.4860 0.4541 0.4541 0.4095 0.1645 0.1656 0.1795 0.1786 0.3689 0.3632 0.3326 0.3007 0.2911 0.2729 0.2707 0.2616 0.2355 0.2477 0.2431 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.94462702 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399741.83572464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32320502 PAW double counting = 62077.16763748 -60456.72508731 entropy T*S EENTRO = 0.00230440 eigenvalues EBANDS = -2628.77601016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43280746 eV energy without entropy = -417.43511186 energy(sigma->0) = -417.43357559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5064 total energy-change (2. order) :-0.1503029E-03 (-0.2563770E-06) number of electron 674.0000015 magnetization 0.0127372 augmentation part 200.1690127 magnetization 0.0110393 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.187655 electrons x Angstroem Tr[quadrupol] -14400.437209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001030 eV added-field ion interaction 15.717494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50267E-03 rms(broyden)= 0.50206E-03 rms(prec ) = 0.62646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0875 11.7153 4.8777 2.5640 2.5640 1.6451 1.6451 1.7180 1.5866 1.5866 1.2728 1.2728 0.7369 0.7369 0.8511 0.8511 0.6833 0.5865 0.5865 0.6200 0.6200 0.0646 0.4845 0.4502 0.4502 0.3694 0.3651 0.1795 0.1786 0.1646 0.1657 0.3316 0.3044 0.3000 0.2848 0.2726 0.2706 0.2617 0.2357 0.2475 0.2432 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.36864309 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399741.98962693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32329811 PAW double counting = 62077.10527973 -60456.66250169 entropy T*S EENTRO = 0.00230818 eigenvalues EBANDS = -2628.04659898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43295776 eV energy without entropy = -417.43526594 energy(sigma->0) = -417.43372716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3998 total energy-change (2. order) :-0.9731879E-04 (-0.1474569E-06) number of electron 674.0000015 magnetization 0.0120020 augmentation part 200.1689036 magnetization 0.0085883 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.187445 electrons x Angstroem Tr[quadrupol] -14400.411661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001028 eV added-field ion interaction 15.140652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66595E-03 rms(broyden)= 0.66550E-03 rms(prec ) = 0.72832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1044 11.6995 5.6154 2.7643 2.4890 1.6781 1.6781 1.8216 1.7666 1.7666 1.3348 1.1891 0.7281 0.7281 0.8649 0.8649 0.6720 0.6720 0.6787 0.5847 0.5847 0.0653 0.4717 0.4717 0.4499 0.1646 0.1657 0.1794 0.1789 0.3853 0.3649 0.3649 0.3308 0.3006 0.2982 0.2245 0.2721 0.2707 0.2622 0.2430 0.2430 0.2475 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.79180415 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399742.12278294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32372912 PAW double counting = 62077.13029642 -60456.68764920 entropy T*S EENTRO = 0.00229796 eigenvalues EBANDS = -2627.33699133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43305508 eV energy without entropy = -417.43535304 energy(sigma->0) = -417.43382107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3714 total energy-change (2. order) :-0.5061114E-04 (-0.8965586E-07) number of electron 674.0000015 magnetization 0.0085000 augmentation part 200.1688443 magnetization 0.0053844 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.187204 electrons x Angstroem Tr[quadrupol] -14400.385520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001025 eV added-field ion interaction 14.562636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60828E-03 rms(broyden)= 0.60777E-03 rms(prec ) = 0.67389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1052 11.8852 5.6155 2.9530 2.4090 1.7065 1.7065 2.0475 1.6861 1.6861 1.3952 1.2412 0.9114 0.9114 0.7168 0.7168 0.7418 0.7418 0.0634 0.6749 0.5753 0.5753 0.5293 0.5293 0.4274 0.4274 0.1646 0.1657 0.1767 0.1794 0.1955 0.3653 0.3581 0.3346 0.3346 0.2992 0.2937 0.2730 0.2707 0.2628 0.2406 0.2435 0.2435 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.21379050 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399742.21668675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32395733 PAW double counting = 62077.05050564 -60456.60765043 entropy T*S EENTRO = 0.00230593 eigenvalues EBANDS = -2626.66556865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43310569 eV energy without entropy = -417.43541163 energy(sigma->0) = -417.43387434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3622 total energy-change (2. order) :-0.3231487E-04 (-0.8164718E-07) number of electron 674.0000015 magnetization 0.0040361 augmentation part 200.1688709 magnetization 0.0017465 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.186995 electrons x Angstroem Tr[quadrupol] -14400.360277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001023 eV added-field ion interaction 13.988459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45297E-03 rms(broyden)= 0.45232E-03 rms(prec ) = 0.50490E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 12.0350 6.1338 3.2531 2.4543 2.0070 2.0070 1.5981 1.5981 1.4538 1.3589 1.3589 1.0216 1.0216 0.7071 0.7071 0.8095 0.8095 0.6760 0.5791 0.5791 0.0632 0.5479 0.5205 0.4152 0.4152 0.4232 0.3719 0.3686 0.1646 0.1656 0.1840 0.1773 0.1789 0.3295 0.3032 0.2980 0.2786 0.2718 0.2704 0.2627 0.2387 0.2429 0.2429 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.63961616 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399742.29601878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32407297 PAW double counting = 62077.00997181 -60456.56725261 entropy T*S EENTRO = 0.00230085 eigenvalues EBANDS = -2626.01206913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43313801 eV energy without entropy = -417.43543886 energy(sigma->0) = -417.43390496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3423 total energy-change (2. order) :-0.1155151E-04 (-0.6046345E-07) number of electron 674.0000015 magnetization 0.0005026 augmentation part 200.1689174 magnetization -0.0007685 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.186830 electrons x Angstroem Tr[quadrupol] -14400.361845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001021 eV added-field ion interaction 13.976109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33890E-03 rms(broyden)= 0.33802E-03 rms(prec ) = 0.43526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2099 12.1798 8.8758 3.3497 2.3255 2.3255 2.0230 1.3360 1.3360 1.2251 0.8575 0.8575 0.9933 0.8715 0.8715 0.6991 0.6685 0.6685 0.5857 0.0869 0.4976 0.4785 0.4785 0.1658 0.1646 0.1820 0.1794 0.3751 0.3271 0.3271 0.3606 0.3446 0.3252 0.2974 0.2238 0.2754 0.2415 0.2460 0.2460 0.2551 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.62726768 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399742.32905825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32403468 PAW double counting = 62076.98146262 -60456.53885504 entropy T*S EENTRO = 0.00230401 eigenvalues EBANDS = -2625.96654600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43314956 eV energy without entropy = -417.43545357 energy(sigma->0) = -417.43391756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3391 total energy-change (2. order) : 0.5249378E-05 (-0.4872016E-07) number of electron 674.0000015 magnetization 0.0005026 augmentation part 200.1689174 magnetization -0.0007685 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.186724 electrons x Angstroem Tr[quadrupol] -14400.336193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001020 eV added-field ion interaction 13.411079 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.06223922 Ewald energy TEWEN = 349905.51560742 -Hartree energ DENC = -399742.37988073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32407035 PAW double counting = 62076.96566590 -60456.52318591 entropy T*S EENTRO = 0.00230401 eigenvalues EBANDS = -2625.35059788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43314431 eV energy without entropy = -417.43544832 energy(sigma->0) = -417.43391231 -------------------------------------------------------------------------------------------------------- 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 -74.0014 2 -74.0002 3 -74.0024 4 -73.9979 5 -73.9958 6 -73.9803 7 -73.9982 8 -73.9956 9 -73.9817 10 -73.9962 11 -73.9984 12 -73.9974 13 -73.9811 14 -73.9954 15 -73.9956 16 -73.9795 17 -74.5091 18 -74.5018 19 -74.5103 20 -74.4947 21 -74.5074 22 -74.4956 23 -74.5032 24 -74.4737 25 -74.5080 26 -74.5109 27 -74.4962 28 -74.4802 29 -74.5228 30 -74.5173 31 -74.4760 32 -74.5182 33 -74.4803 34 -74.4722 35 -74.4934 36 -74.4830 37 -74.4801 38 -74.4858 39 -74.4863 40 -74.4799 41 -74.4805 42 -74.4896 43 -74.4867 44 -74.4856 45 -74.4837 46 -74.4896 47 -74.4856 48 -74.4776 49 -74.0225 50 -73.9545 51 -74.2922 52 -73.9623 53 -73.9568 54 -73.9772 55 -73.9515 56 -73.9924 57 -73.9560 58 -73.9571 59 -73.9730 60 -73.9867 61 -73.9863 62 -73.9704 63 -73.9935 64 -73.9857 65 -41.4446 66 -41.2234 67 -40.0409 68 -40.7948 69 -78.0774 70 -77.3091 71 -75.8217 72 -76.0506 73 -94.2531 E-fermi : -0.3157 XC(G=0): -5.1680 alpha+bet : -5.3639 Fermi energy: -0.3157354334 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0743 1.00000 2 -22.4836 1.00000 3 -21.6542 1.00000 4 -20.4077 1.00000 5 -10.3836 1.00000 6 -10.1192 1.00000 7 -9.9408 1.00000 8 -9.6850 1.00000 9 -8.5845 1.00000 10 -8.1106 1.00000 11 -8.1053 1.00000 12 -8.1047 1.00000 13 -8.1017 1.00000 14 -8.0947 1.00000 15 -8.0942 1.00000 16 -7.7066 1.00000 17 -7.4544 1.00000 18 -7.4089 1.00000 19 -7.1951 1.00000 20 -7.1707 1.00000 21 -7.1666 1.00000 22 -7.1033 1.00000 23 -7.0279 1.00000 24 -7.0244 1.00000 25 -7.0235 1.00000 26 -7.0148 1.00000 27 -7.0126 1.00000 28 -7.0112 1.00000 29 -7.0096 1.00000 30 -7.0081 1.00000 31 -6.8358 1.00000 32 -6.5660 1.00000 33 -6.5625 1.00000 34 -6.5552 1.00000 35 -6.2732 1.00000 36 -6.2647 1.00000 37 -6.2640 1.00000 38 -6.2605 1.00000 39 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.66845 E6 (eV) : -19.9022 E8 (eV) : -17.7662 % 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 385501.89307384737.36127************ -201.67478 339.05413 154.85145 Hartree395649.00139395053.71485************ -76.42823 225.19629 185.42185 E(xc) -2991.44446 -2992.18564 -3010.87844 -0.50691 0.42371 -0.19215 Local ************************799117.00153 250.33752 -556.69704 -350.76672 n-local 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-.181E+01 -.105E-03 -.349E-03 0.135E-02 ----------------------------------------------------------------------------------------------- -.140E+02 0.297E+01 0.334E+02 -.313E-12 0.000E+00 -.637E-11 0.140E+02 -.297E+01 -.333E+02 -.317E-03 -.119E-02 -.162E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08699 6.40129 29.04736 -0.007200 0.006917 -0.165808 9.70124 8.80146 29.04732 -0.001382 -0.003861 -0.168266 8.31551 6.40128 29.04744 0.004903 0.007172 -0.164370 6.92951 8.80159 29.04670 -0.002532 0.004125 -0.195171 12.47268 4.00065 29.04735 -0.007885 -0.002677 -0.155527 11.08652 1.60014 29.04656 -0.017341 -0.003624 -0.193780 9.70121 4.00073 29.04671 -0.001848 -0.002341 -0.192614 2.77170 1.60029 29.04732 -0.008294 0.001325 -0.159333 15.24467 8.80212 29.04678 -0.002783 0.018628 -0.187701 13.85875 6.40158 29.04737 -0.004720 0.012069 -0.156397 12.47300 8.80163 29.04673 0.000484 0.004689 -0.189707 5.54373 6.40150 29.04748 0.000600 0.011191 -0.156516 8.31588 1.60016 29.04664 0.013714 -0.004905 -0.193232 6.92985 4.00072 29.04745 0.007561 -0.000059 -0.157775 5.54395 1.60019 29.04738 0.005676 -0.004213 -0.157190 4.15779 4.00081 29.04687 -0.003638 0.002133 -0.174066 12.47275 7.20059 2.26767 -0.003128 -0.022402 0.122660 11.08742 4.80110 2.26751 0.013807 0.003971 0.116253 9.70127 7.20100 2.26881 0.002931 -0.008175 0.164053 2.77313 4.79970 2.27058 0.037808 -0.036018 0.223914 11.08662 9.60145 2.26754 -0.014480 -0.005983 0.118248 4.15723 2.40172 2.27009 -0.016777 0.035164 0.207306 2.77239 0.00007 2.26727 0.016469 0.000774 0.107321 1.38817 2.40149 2.26904 0.073559 0.034311 0.170903 8.31553 4.80126 2.26730 0.005750 0.008806 0.107645 6.92990 7.20113 2.26742 0.011196 -0.003345 0.114507 5.54220 4.79998 2.26962 -0.041960 -0.027579 0.186195 4.15771 7.19928 2.26828 -0.001422 -0.065444 0.141315 9.70172 2.39966 2.26743 0.019418 -0.021722 0.114435 8.31581 0.00039 2.26748 0.012178 0.007257 0.114318 6.92791 2.40103 2.26811 -0.053430 0.018592 0.135078 11.08695 0.00045 2.26720 0.002644 0.011002 0.102340 5.53394 3.19819 4.53542 0.004685 0.002637 0.036379 4.15996 5.58845 4.54141 0.002874 0.002068 0.043537 2.78499 3.20194 4.54959 -0.001983 -0.001229 0.039546 12.47358 5.59678 4.52344 0.000975 -0.002732 0.050321 6.93563 0.79645 4.51691 -0.000328 0.005142 0.046522 11.09154 7.99618 4.52106 0.005871 0.006376 0.039659 4.15914 0.79113 4.52095 0.000713 0.006286 0.050987 13.86406 7.99715 4.51605 0.001846 0.000858 0.046025 9.70281 5.59316 4.52451 0.000325 -0.008766 0.039046 8.32193 3.18920 4.51079 -0.005716 -0.000085 0.046974 6.93402 5.60007 4.51739 -0.002616 -0.006661 0.048656 11.09205 3.19309 4.51670 -0.002146 -0.001947 0.049620 8.31585 7.99598 4.52249 -0.007969 0.005352 0.040068 1.38594 0.79739 4.51612 -0.001182 0.002527 0.044519 5.54211 7.99999 4.51384 -0.002563 -0.000796 0.046591 9.70380 0.79461 4.52736 0.001828 0.003960 0.037607 6.95749 3.98622 6.78204 -0.009392 0.007400 0.004456 5.55668 1.56527 6.81318 -0.006550 0.014653 0.001554 4.15990 3.98141 6.88259 0.004379 -0.002736 -0.106542 8.32314 1.58487 6.83345 -0.000028 0.003708 -0.008569 5.55924 6.40849 6.81150 -0.006642 -0.020508 0.008482 15.24854 8.79117 6.82656 0.002950 0.006283 -0.017451 13.85142 6.40475 6.81968 0.006921 -0.011364 -0.007512 12.47887 8.78770 6.82373 -0.003296 0.000175 -0.018635 2.76639 1.56643 6.81576 0.008191 0.014923 -0.000042 12.45491 3.99078 6.81977 0.014896 -0.001854 -0.008109 11.08931 1.58734 6.82617 -0.006455 -0.003418 -0.011645 9.70858 3.98801 6.82846 -0.005964 0.003103 -0.013827 9.70536 8.78238 6.82492 -0.004658 0.001003 -0.017824 8.32346 6.39089 6.83726 -0.005857 -0.006410 0.003739 6.93304 8.78817 6.82306 0.001593 -0.002240 -0.019846 11.08708 6.39080 6.82746 -0.001528 -0.001223 -0.018234 7.22142 3.38314 9.60967 0.143214 -0.092646 -0.076350 7.22002 4.89649 9.24332 0.227849 0.245451 -0.417802 5.17945 4.14027 9.39003 -0.161585 0.008745 -0.115071 3.78594 4.90566 9.32151 -0.040909 0.020749 0.040456 6.76605 4.22938 9.80354 -0.560816 -0.096956 -1.345956 4.21509 4.05115 9.11806 -0.141029 -0.031985 0.054576 8.47975 4.47333 11.73468 0.226618 0.449971 0.218030 6.44215 5.71897 12.50726 0.048173 0.759741 -0.262140 7.04373 4.53447 11.94371 0.235436 -1.253332 1.949166 ----------------------------------------------------------------------------------- total drift: 0.000841 0.000546 -0.001116 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1015924983 eV energy without entropy= -455.1038965033 energy(sigma->0) = -455.10236050 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.216 7.204 7.797 5 0.376 0.217 7.204 7.796 6 0.376 0.216 7.206 7.798 7 0.376 0.217 7.204 7.796 8 0.376 0.217 7.204 7.796 9 0.376 0.216 7.206 7.798 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.797 12 0.376 0.217 7.204 7.796 13 0.376 0.216 7.205 7.798 14 0.376 0.217 7.204 7.796 15 0.376 0.217 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.276 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.198 7.840 28 0.366 0.275 7.202 7.843 29 0.367 0.277 7.196 7.841 30 0.367 0.277 7.197 7.840 31 0.366 0.275 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.274 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.194 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.274 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.378 0.223 7.215 7.817 50 0.375 0.213 7.210 7.799 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 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 7.792 60 0.376 0.217 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.616 0.351 2.118 66 1.148 0.633 0.350 2.132 67 1.136 0.717 0.334 2.187 68 1.168 0.623 0.350 2.141 69 0.148 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.154 0.625 0.000 0.780 72 0.155 0.624 0.000 0.779 73 0.525 0.693 0.116 1.334 -------------------------------------------------- tot 29.46 21.53 462.36 513.35 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): 6702.408 User time (sec): 5244.814 System time (sec): 1457.594 Elapsed time (sec): 6704.231 Maximum memory used (kb): 218520. Average memory used (kb): N/A Minor page faults: 283108 Major page faults: 0 Voluntary context switches: 3207