vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 20:25:35 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 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 23 2.78 32 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 13 2.77 9 2.77 2 2.77 1 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 29 2.78 30 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 12 2.77 5 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 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 41 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 2.79 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 20 2.77 33 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.78 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 2.78 33 2.78 16 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 48 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 13 2.78 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.78 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 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 44 2.78 22 2.78 46 2.78 20 2.79 58 2.79 24 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 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 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 22 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 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 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 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 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.18 66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.441 0.338- 66 0.98 65 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.283 0.595 0.431- 73 0.399 0.473 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666673610 0.666689480 0.999892830 0.416684870 0.916677810 0.999892140 0.416686430 0.666688510 0.999895080 0.166682240 0.916684180 0.999880350 0.916670450 0.416674530 0.999890360 0.916658840 0.166664270 0.999876350 0.666681590 0.416680780 0.999880110 0.166674200 0.166674040 0.999889730 0.916664370 0.916719100 0.999881630 0.916665770 0.666709890 0.999891900 0.666682400 0.916687430 0.999880250 0.166676910 0.666704060 0.999895170 0.666718480 0.166667190 0.999878210 0.416703750 0.416679090 0.999894100 0.416707020 0.166669170 0.999891550 0.166682600 0.416684920 0.999881410 0.750023080 0.749971140 0.077995670 0.750023060 0.500029160 0.077992630 0.500024880 0.749995930 0.078018810 0.000119670 0.499937650 0.078055160 0.499995740 0.999999890 0.077992640 0.249944980 0.250091990 0.078044560 0.250042190 0.000008290 0.077987590 0.000096090 0.250073300 0.078022510 0.500010790 0.500039440 0.077989120 0.250042690 0.750002890 0.077991280 0.249962940 0.499954770 0.078037360 0.000073460 0.749888270 0.078009330 0.750068030 0.249956730 0.077990150 0.750032030 0.000030980 0.077991850 0.499913510 0.250045440 0.078005230 0.999993110 0.000033510 0.077986730 0.332599830 0.333089230 0.156104000 0.084197310 0.582038810 0.156308100 0.084457840 0.333481260 0.156588760 0.833619560 0.582911160 0.155684170 0.584102810 0.082945900 0.155458590 0.584019170 0.832797200 0.155604900 0.333950510 0.082387020 0.155597490 0.834041550 0.832904010 0.155429230 0.583893590 0.582538210 0.155724390 0.584542410 0.332155930 0.155247360 0.333804440 0.583259440 0.155476320 0.834187500 0.332563910 0.155450480 0.333684580 0.832775530 0.155654220 0.083489930 0.083044300 0.155432490 0.083285360 0.833201420 0.155353130 0.833875340 0.082754550 0.155821570 0.419978040 0.415154030 0.233434170 0.419704060 0.163004120 0.234513470 0.167869740 0.414670440 0.236950150 0.668193310 0.165059450 0.235215230 0.167699320 0.667469960 0.234454560 0.917570710 0.915593370 0.234982160 0.915813280 0.667069900 0.234741530 0.667939240 0.915240040 0.234884690 0.167951850 0.163125690 0.234602670 0.915557010 0.415642250 0.234743960 0.917565710 0.165326980 0.234966380 0.668020090 0.415348250 0.235045790 0.418056000 0.914684760 0.234925360 0.417947850 0.665622320 0.235342290 0.167693330 0.915290370 0.234862320 0.667220540 0.665603700 0.235012920 0.474868080 0.352532170 0.330805900 0.396131660 0.509475470 0.318378480 0.251731490 0.431155920 0.323243350 0.086007470 0.510865050 0.320840820 0.390481520 0.440720290 0.338061870 0.169347590 0.421892260 0.313819300 0.531763890 0.465455480 0.403858680 0.283166520 0.595230190 0.430630580 0.398854400 0.473225230 0.410227760 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 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 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) 0.66667361 0.66668948 0.99989283 0.41668487 0.91667781 0.99989214 0.41668643 0.66668851 0.99989508 0.16668224 0.91668418 0.99988035 0.91667045 0.41667453 0.99989036 0.91665884 0.16666427 0.99987635 0.66668159 0.41668078 0.99988011 0.16667420 0.16667404 0.99988973 0.91666437 0.91671910 0.99988163 0.91666577 0.66670989 0.99989190 0.66668240 0.91668743 0.99988025 0.16667691 0.66670406 0.99989517 0.66671848 0.16666719 0.99987821 0.41670375 0.41667909 0.99989410 0.41670702 0.16666917 0.99989155 0.16668260 0.41668492 0.99988141 0.75002308 0.74997114 0.07799567 0.75002306 0.50002916 0.07799263 0.50002488 0.74999593 0.07801881 0.00011967 0.49993765 0.07805516 0.49999574 0.99999989 0.07799264 0.24994498 0.25009199 0.07804456 0.25004219 0.00000829 0.07798759 0.00009609 0.25007330 0.07802251 0.50001079 0.50003944 0.07798912 0.25004269 0.75000289 0.07799128 0.24996294 0.49995477 0.07803736 0.00007346 0.74988827 0.07800933 0.75006803 0.24995673 0.07799015 0.75003203 0.00003098 0.07799185 0.49991351 0.25004544 0.07800523 0.99999311 0.00003351 0.07798673 0.33259983 0.33308923 0.15610400 0.08419731 0.58203881 0.15630810 0.08445784 0.33348126 0.15658876 0.83361956 0.58291116 0.15568417 0.58410281 0.08294590 0.15545859 0.58401917 0.83279720 0.15560490 0.33395051 0.08238702 0.15559749 0.83404155 0.83290401 0.15542923 0.58389359 0.58253821 0.15572439 0.58454241 0.33215593 0.15524736 0.33380444 0.58325944 0.15547632 0.83418750 0.33256391 0.15545048 0.33368458 0.83277553 0.15565422 0.08348993 0.08304430 0.15543249 0.08328536 0.83320142 0.15535313 0.83387534 0.08275455 0.15582157 0.41997804 0.41515403 0.23343417 0.41970406 0.16300412 0.23451347 0.16786974 0.41467044 0.23695015 0.66819331 0.16505945 0.23521523 0.16769932 0.66746996 0.23445456 0.91757071 0.91559337 0.23498216 0.91581328 0.66706990 0.23474153 0.66793924 0.91524004 0.23488469 0.16795185 0.16312569 0.23460267 0.91555701 0.41564225 0.23474396 0.91756571 0.16532698 0.23496638 0.66802009 0.41534825 0.23504579 0.41805600 0.91468476 0.23492536 0.41794785 0.66562232 0.23534229 0.16769333 0.91529037 0.23486232 0.66722054 0.66560370 0.23501292 0.47486808 0.35253217 0.33080590 0.39613166 0.50947547 0.31837848 0.25173149 0.43115592 0.32324335 0.08600747 0.51086505 0.32084082 0.39048152 0.44072029 0.33806187 0.16934759 0.42189226 0.31381930 0.53176389 0.46545548 0.40385868 0.28316652 0.59523019 0.43063058 0.39885440 0.47322523 0.41022776 position of ions in cartesian coordinates (Angst): 11.08710343 6.40124374 29.04929647 9.70130108 8.80151595 29.04927643 8.31551519 6.40123442 29.04936184 6.92958223 8.80157711 29.04893390 12.47284802 4.00071593 29.04922471 11.08679993 1.60023316 29.04881769 9.70128118 4.00077594 29.04892693 2.77184939 1.60032697 29.04920641 15.24475268 8.80191239 29.04897109 13.85885465 6.40143970 29.04926945 12.47305202 8.80160831 29.04893099 5.54377085 6.40138373 29.04936446 8.31575234 1.60026120 29.04887173 6.92979250 4.00075972 29.04933337 5.54391126 1.60028021 29.04925929 4.15786533 4.00081569 29.04896469 12.47285839 7.20087568 2.26596218 11.08731730 4.80104850 2.26587387 9.70129077 7.20111370 2.26663446 2.77270613 4.80016986 2.26769051 11.08685215 9.60153598 2.26587416 4.15748744 2.40126751 2.26738256 2.77223871 0.00007960 2.26572744 1.38733417 2.40108805 2.26674195 8.31551325 4.80114720 2.26577189 6.92980181 7.20118053 2.26583464 5.54278838 4.80033424 2.26717338 4.15778257 7.20008000 2.26635904 9.70155187 2.39996880 2.26580182 8.31570184 0.00029746 2.26585120 6.92860548 2.40082055 2.26623993 11.08700936 0.00032175 2.26570246 5.53396454 3.19816858 4.53519741 4.15999019 5.58846719 4.54112701 2.78501231 3.20193267 4.54928086 12.47359556 5.59684309 4.52300034 6.93569589 0.79640813 4.51644670 11.09153176 7.99613316 4.52069736 4.15918423 0.79104202 4.52048208 13.86409698 7.99715870 4.51559372 9.70284127 5.59326220 4.52416883 8.32205303 3.18920746 4.51030996 6.93412598 5.60018712 4.51696180 11.09210479 3.19312470 4.51621108 8.31597707 7.99592510 4.52213022 1.38599643 0.79735292 4.51568843 5.54218686 8.00001430 4.51338283 9.70383821 0.79457088 4.52699214 6.95764013 3.98611680 6.78182522 5.55682213 1.56509010 6.81318149 4.15985987 3.98147359 6.88397291 8.32319121 1.58482442 6.83356930 5.55935193 6.40873754 6.81147001 15.24856075 8.79110366 6.82679806 13.85139888 6.40489635 6.81980718 12.47896294 8.78771114 6.82396632 2.76634447 1.56625735 6.81577296 12.45478103 3.99080446 6.81987778 11.08944111 1.58739312 6.82633961 9.70873418 3.98798161 6.82864666 9.70545429 8.78237960 6.82514788 8.32359006 6.39099736 6.83726070 6.93306557 8.78819439 6.82331642 11.08714822 6.39081858 6.82769171 7.21905937 3.38485069 9.61070864 7.21612389 4.89174760 9.24966214 5.18101313 4.13975954 9.39099834 3.78551107 4.90508970 9.32119905 6.77234045 4.23159219 9.82151206 4.21627844 4.05081416 9.11720698 8.47584224 4.46908803 11.73306796 6.43906768 5.71512472 12.51085618 7.04535924 4.54368957 11.91810509 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4222746E+04 (-0.2538709E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14404.986078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792947 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400448.92411641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42127530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00094903 eigenvalues EBANDS = 2457.89961327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.74566824 eV energy without entropy = 4222.74471922 energy(sigma->0) = 4222.74535190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327133E+04 (-0.3929955E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14404.986078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792947 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400448.92411641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42127530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00197503 eigenvalues EBANDS = -1869.23053139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.38740047 eV energy without entropy = -104.38542544 energy(sigma->0) = -104.38674213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3217884E+03 (-0.3012899E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14404.986078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792947 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400448.92411641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42127530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01396980 eigenvalues EBANDS = -2191.03483910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.17576335 eV energy without entropy = -426.18973315 energy(sigma->0) = -426.18041995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.8476409E+01 (-0.8341687E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14404.986078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792947 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400448.92411641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42127530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01141009 eigenvalues EBANDS = -2199.50868808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.65217204 eV energy without entropy = -434.66358213 energy(sigma->0) = -434.65597540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2846097E+00 (-0.2838972E+00) number of electron 674.0000014 magnetization 69.8667176 augmentation part 188.4807317 magnetization 53.8353660 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14404.986078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10139E+02 rms(broyden)= 0.10139E+02 rms(prec ) = 0.10209E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792947 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400448.92411641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42127530 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01143327 eigenvalues EBANDS = -2199.79332097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93678175 eV energy without entropy = -434.94821502 energy(sigma->0) = -434.94059284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9683 total energy-change (2. order) : 0.4899435E+02 (-0.1078440E+02) number of electron 674.0000016 magnetization 66.9291513 augmentation part 199.3839752 magnetization 50.9428212 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.733081 electrons x Angstroem Tr[quadrupol] -14391.980561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015722 eV added-field ion interaction 13.283397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71865E+01 rms(broyden)= 0.71859E+01 rms(prec ) = 0.76725E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9300 0.9300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.91985680 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399631.77808418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.27852722 PAW double counting = 52217.13499539 -50509.16440692 entropy T*S EENTRO = 0.01885525 eigenvalues EBANDS = -2897.20026783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.94243038 eV energy without entropy = -385.96128563 energy(sigma->0) = -385.94871547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11406 total energy-change (2. order) :-0.4263229E+03 (-0.4629725E+02) number of electron 674.0000013 magnetization 65.3067490 augmentation part 181.4509799 magnetization 45.7706172 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -6.645095 electrons x Angstroem Tr[quadrupol] -14409.572014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.291815 eV added-field ion interaction -160.061566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14954E+02 rms(broyden)= 0.14954E+02 rms(prec ) = 0.20036E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6297 1.1023 0.1571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1192.29880142 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400494.92992096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.39401193 PAW double counting = 56370.64360734 -54697.76714170 entropy T*S EENTRO = -0.01182433 eigenvalues EBANDS = -2242.74095091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -812.26532332 eV energy without entropy = -812.25349899 energy(sigma->0) = -812.26138187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10036 total energy-change (2. order) : 0.3129843E+03 (-0.1195605E+02) number of electron 674.0000015 magnetization 62.5839246 augmentation part 195.9544712 magnetization 50.3223831 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.345472 electrons x Angstroem Tr[quadrupol] -14407.712483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.160938 eV added-field ion interaction 70.491740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91977E+01 rms(broyden)= 0.91973E+01 rms(prec ) = 0.10407E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6437 1.4335 0.3376 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.98298438 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400189.55642971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.43533266 PAW double counting = 58430.32769807 -56783.05548579 entropy T*S EENTRO = -0.01726823 eigenvalues EBANDS = -2441.24591362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.28098834 eV energy without entropy = -499.26372011 energy(sigma->0) = -499.27523227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) : 0.9078291E+02 (-0.6753619E+01) number of electron 674.0000015 magnetization 60.3209403 augmentation part 200.8981759 magnetization 47.9838534 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.070723 electrons x Angstroem Tr[quadrupol] -14386.375123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction -1.492506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54545E+01 rms(broyden)= 0.54544E+01 rms(prec ) = 0.70588E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7061 1.6945 0.6086 0.3975 0.1238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.15952972 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399557.20779295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95799418 PAW double counting = 61080.71352485 -59461.94356516 entropy T*S EENTRO = 0.00302642 eigenvalues EBANDS = -2887.02888450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.49807355 eV energy without entropy = -408.50109997 energy(sigma->0) = -408.49908235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) : 0.1017787E+02 (-0.4390317E+01) number of electron 674.0000015 magnetization 58.6619746 augmentation part 199.8749039 magnetization 43.9461565 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.296472 electrons x Angstroem Tr[quadrupol] -14409.836117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.154284 eV added-field ion interaction -62.167305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47031E+01 rms(broyden)= 0.47026E+01 rms(prec ) = 0.66687E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6842 1.8598 0.6398 0.4093 0.3839 0.1283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.33059344 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400142.54727328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.63100032 PAW double counting = 61475.94063042 -59849.29866443 entropy T*S EENTRO = -0.00841597 eigenvalues EBANDS = -2238.21616477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.32020039 eV energy without entropy = -398.31178441 energy(sigma->0) = -398.31739506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) : 0.1362419E+02 (-0.2351668E+01) number of electron 674.0000016 magnetization 56.9424625 augmentation part 199.4768054 magnetization 41.1394939 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.797634 electrons x Angstroem Tr[quadrupol] -14421.969512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018613 eV added-field ion interaction -26.352227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43615E+01 rms(broyden)= 0.43612E+01 rms(prec ) = 0.54543E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6683 2.1397 0.7181 0.4059 0.4059 0.1305 0.2098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.28134286 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400397.39552658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.40515452 PAW double counting = 61998.25636521 -60372.94082581 entropy T*S EENTRO = -0.01064452 eigenvalues EBANDS = -2007.13996761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.69600805 eV energy without entropy = -384.68536354 energy(sigma->0) = -384.69245988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9950 total energy-change (2. order) : 0.1120049E+02 (-0.7052060E+00) number of electron 674.0000016 magnetization 55.9357809 augmentation part 200.4862872 magnetization 39.7633674 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.069891 electrons x Angstroem Tr[quadrupol] -14413.455527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction -3.143151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26071E+01 rms(broyden)= 0.26063E+01 rms(prec ) = 0.32357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6376 2.0854 0.6170 0.6170 0.3833 0.3833 0.1296 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50888808 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400204.04067947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60977364 PAW double counting = 62781.62345511 -61165.21842560 entropy T*S EENTRO = -0.00117226 eigenvalues EBANDS = -2201.82545297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.49551957 eV energy without entropy = -373.49434731 energy(sigma->0) = -373.49512882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10147 total energy-change (2. order) :-0.8108686E+00 (-0.3396683E+00) number of electron 674.0000015 magnetization 55.2655251 augmentation part 200.8249626 magnetization 39.3064705 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.214870 electrons x Angstroem Tr[quadrupol] -14408.171932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001351 eV added-field ion interaction 6.457801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21580E+01 rms(broyden)= 0.21579E+01 rms(prec ) = 0.26705E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5966 2.0876 0.5509 0.5509 0.4375 0.4375 0.3586 0.1298 0.2204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.10863193 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400077.44588156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.10317449 PAW double counting = 62615.27964746 -60998.05671011 entropy T*S EENTRO = -0.00247921 eigenvalues EBANDS = -2338.14086506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.30638818 eV energy without entropy = -374.30390898 energy(sigma->0) = -374.30556178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10125 total energy-change (2. order) : 0.3158698E+00 (-0.1274128E+00) number of electron 674.0000015 magnetization 53.7813919 augmentation part 200.8683345 magnetization 37.7594429 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.302388 electrons x Angstroem Tr[quadrupol] -14405.422311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002675 eV added-field ion interaction 13.599127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13704E+01 rms(broyden)= 0.13703E+01 rms(prec ) = 0.15497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6329 2.1305 0.8120 0.8120 0.5749 0.3971 0.3971 0.1298 0.2442 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.24863386 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400011.92108650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.36806455 PAW double counting = 62590.82699644 -60973.44917967 entropy T*S EENTRO = -0.01135814 eigenvalues EBANDS = -2408.90068281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.99051838 eV energy without entropy = -373.97916024 energy(sigma->0) = -373.98673233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10467 total energy-change (2. order) :-0.4542202E+01 (-0.1387950E+00) number of electron 674.0000015 magnetization 51.5563558 augmentation part 201.0460651 magnetization 35.6339519 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.431539 electrons x Angstroem Tr[quadrupol] -14399.809841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005448 eV added-field ion interaction 16.832284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13134E+01 rms(broyden)= 0.13133E+01 rms(prec ) = 0.15087E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6401 2.0945 0.9929 0.9929 0.5007 0.5007 0.3724 0.3724 0.1298 0.2302 0.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.47901766 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399902.59175747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.89336798 PAW double counting = 62662.17489710 -61045.61068746 entropy T*S EENTRO = -0.00590587 eigenvalues EBANDS = -2521.71974598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.53272015 eV energy without entropy = -378.52681428 energy(sigma->0) = -378.53075153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.5560023E+01 (-0.1429735E+00) number of electron 674.0000015 magnetization 49.1331159 augmentation part 200.9435369 magnetization 34.0690096 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.638586 electrons x Angstroem Tr[quadrupol] -14397.783837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011930 eV added-field ion interaction 40.150514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15059E+01 rms(broyden)= 0.15058E+01 rms(prec ) = 0.18656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6471 1.7637 1.1806 1.1806 0.6793 0.6793 0.3830 0.3830 0.1298 0.2922 0.2509 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.79076644 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399858.58852277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.98675973 PAW double counting = 62639.31655568 -61021.34808864 entropy T*S EENTRO = -0.02292757 eigenvalues EBANDS = -2593.07538019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.09274342 eV energy without entropy = -384.06981585 energy(sigma->0) = -384.08510090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.3416835E+01 (-0.1588801E+00) number of electron 674.0000015 magnetization 47.2685010 augmentation part 200.5747276 magnetization 32.3492581 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.778401 electrons x Angstroem Tr[quadrupol] -14397.608189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017726 eV added-field ion interaction 35.006624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98708E+00 rms(broyden)= 0.98705E+00 rms(prec ) = 0.11288E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6603 1.8127 1.8127 0.8836 0.6803 0.6803 0.5313 0.3632 0.3632 0.1298 0.2509 0.2244 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.64107994 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399881.88131823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68234217 PAW double counting = 62527.09421743 -60906.21586081 entropy T*S EENTRO = -0.00102163 eigenvalues EBANDS = -2568.67711153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.50957878 eV energy without entropy = -387.50855715 energy(sigma->0) = -387.50923824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) :-0.2617569E+01 (-0.5974311E-01) number of electron 674.0000015 magnetization 45.1318984 augmentation part 200.5100343 magnetization 30.6738701 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.892124 electrons x Angstroem Tr[quadrupol] -14397.238530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023284 eV added-field ion interaction 32.135754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69026E+00 rms(broyden)= 0.69019E+00 rms(prec ) = 0.72936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 1.9515 1.9515 0.7961 0.7961 0.6596 0.6596 0.3830 0.3830 0.3611 0.1298 0.2381 0.2381 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.76465247 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399886.45003874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.66271552 PAW double counting = 62522.14423208 -60900.66251619 entropy T*S EENTRO = -0.00974587 eigenvalues EBANDS = -2562.42454090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.12714774 eV energy without entropy = -390.11740187 energy(sigma->0) = -390.12389912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10551 total energy-change (2. order) :-0.2708190E+01 (-0.4280067E-01) number of electron 674.0000015 magnetization 42.2291338 augmentation part 200.5098346 magnetization 28.3577928 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.935411 electrons x Angstroem Tr[quadrupol] -14397.452963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025598 eV added-field ion interaction 53.231323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67006E+00 rms(broyden)= 0.67005E+00 rms(prec ) = 0.73392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7030 2.1055 2.1055 0.8454 0.8454 0.7127 0.7127 0.6268 0.3797 0.3797 0.1298 0.3325 0.2442 0.2311 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.85790716 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399871.90171058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.56235029 PAW double counting = 62559.00845715 -60938.23768357 entropy T*S EENTRO = -0.01164967 eigenvalues EBANDS = -2597.96110287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.83533821 eV energy without entropy = -392.82368853 energy(sigma->0) = -392.83145498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11459 total energy-change (2. order) :-0.3278120E+01 (-0.8008692E-01) number of electron 674.0000015 magnetization 37.9637568 augmentation part 200.4586731 magnetization 25.1374084 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.933233 electrons x Angstroem Tr[quadrupol] -14397.522596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025479 eV added-field ion interaction 58.676209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67651E+00 rms(broyden)= 0.67647E+00 rms(prec ) = 0.75221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7301 2.2994 2.2994 1.0497 1.0497 0.6786 0.6786 0.6591 0.3754 0.3754 0.3898 0.1298 0.3043 0.2441 0.2274 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.30291234 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399869.05449628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.18121732 PAW double counting = 62533.91704386 -60913.34482286 entropy T*S EENTRO = -0.01273506 eigenvalues EBANDS = -2606.95067131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.11345812 eV energy without entropy = -396.10072306 energy(sigma->0) = -396.10921310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12373 total energy-change (2. order) :-0.4219629E+01 (-0.1512079E+00) number of electron 674.0000015 magnetization 34.4025250 augmentation part 200.3776263 magnetization 23.1902565 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.914445 electrons x Angstroem Tr[quadrupol] -14397.269219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024463 eV added-field ion interaction 46.581533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62873E+00 rms(broyden)= 0.62871E+00 rms(prec ) = 0.68160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7537 2.9045 2.2096 1.1567 1.1567 0.6637 0.6637 0.5836 0.5836 0.3753 0.3753 0.1298 0.3536 0.1910 0.2464 0.2330 0.2330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.20925179 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399876.22037124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.26049126 PAW double counting = 62459.39511463 -60838.43135257 entropy T*S EENTRO = -0.01368896 eigenvalues EBANDS = -2589.38062632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.33308753 eV energy without entropy = -400.31939857 energy(sigma->0) = -400.32852454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11992 total energy-change (2. order) :-0.3068481E+01 (-0.9687286E-01) number of electron 674.0000015 magnetization 29.3389080 augmentation part 200.2753428 magnetization 19.3392603 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.865594 electrons x Angstroem Tr[quadrupol] -14397.410433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021919 eV added-field ion interaction 41.510494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56465E+00 rms(broyden)= 0.56464E+00 rms(prec ) = 0.62084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8183 4.0820 2.1694 1.2399 1.2399 0.6570 0.6570 0.6993 0.6993 0.3773 0.3773 0.4195 0.1298 0.2978 0.2466 0.2304 0.1906 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.14075635 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399883.41268871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.10377450 PAW double counting = 62396.25934716 -60774.92228011 entropy T*S EENTRO = -0.01580424 eigenvalues EBANDS = -2578.40276699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.40156816 eV energy without entropy = -403.38576392 energy(sigma->0) = -403.39630008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12717 total energy-change (2. order) :-0.4009738E+01 (-0.1641661E+00) number of electron 674.0000015 magnetization 25.8554655 augmentation part 200.1126006 magnetization 17.8891075 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.724283 electrons x Angstroem Tr[quadrupol] -14397.693148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015347 eV added-field ion interaction 28.250820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70531E+00 rms(broyden)= 0.70530E+00 rms(prec ) = 0.85274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8407 4.6753 2.2582 1.3067 1.3067 0.6737 0.6737 0.6863 0.6863 0.5131 0.3768 0.3768 0.1298 0.3104 0.3104 0.2402 0.2292 0.1903 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.88765539 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399896.97329357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.33490749 PAW double counting = 62308.30536057 -60686.56276975 entropy T*S EENTRO = -0.02630450 eigenvalues EBANDS = -2553.22495612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.41130662 eV energy without entropy = -407.38500212 energy(sigma->0) = -407.40253845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11919 total energy-change (2. order) :-0.1745859E+01 (-0.7172734E-01) number of electron 674.0000015 magnetization 24.7217205 augmentation part 200.0005060 magnetization 18.4467422 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.572288 electrons x Angstroem Tr[quadrupol] -14399.015391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009581 eV added-field ion interaction 20.614754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74249E+00 rms(broyden)= 0.74249E+00 rms(prec ) = 0.90683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7965 4.6502 2.2455 1.2998 1.2998 0.6718 0.6718 0.6899 0.6899 0.5109 0.3768 0.3768 0.1298 0.3100 0.3100 0.2406 0.2293 0.1905 0.1887 0.0511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.25735470 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399921.32140334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.12438834 PAW double counting = 62231.30740776 -60609.26722890 entropy T*S EENTRO = -0.02117864 eigenvalues EBANDS = -2522.08459977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.15716597 eV energy without entropy = -409.13598733 energy(sigma->0) = -409.15010643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10670 total energy-change (2. order) :-0.3236685E+00 (-0.9151631E-02) number of electron 674.0000015 magnetization 25.2417309 augmentation part 199.9694756 magnetization 19.4882396 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.509290 electrons x Angstroem Tr[quadrupol] -14399.652868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007588 eV added-field ion interaction 16.825944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71105E+00 rms(broyden)= 0.71105E+00 rms(prec ) = 0.86487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7928 4.6305 2.2320 1.2955 1.2955 0.5398 0.6779 0.6779 0.7067 0.7067 0.5348 0.3767 0.3767 0.3201 0.3201 0.1298 0.2403 0.2290 0.1914 0.1976 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.47053799 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399932.60149443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.88734971 PAW double counting = 62201.38765340 -60579.22911784 entropy T*S EENTRO = -0.01848905 eigenvalues EBANDS = -2507.22536815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.48083448 eV energy without entropy = -409.46234544 energy(sigma->0) = -409.47467147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10292 total energy-change (2. order) : 0.2377600E+00 (-0.1450656E-02) number of electron 674.0000015 magnetization 25.7277831 augmentation part 199.9802683 magnetization 19.7155105 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.535963 electrons x Angstroem Tr[quadrupol] -14399.322627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008404 eV added-field ion interaction 17.707146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71716E+00 rms(broyden)= 0.71716E+00 rms(prec ) = 0.87473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7844 4.6157 2.2346 1.2963 1.2963 0.9160 0.6832 0.6832 0.7086 0.7086 0.5435 0.3767 0.3767 0.3199 0.3199 0.1298 0.2402 0.2291 0.1905 0.1880 0.2074 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.35092472 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399927.72775797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.09637287 PAW double counting = 62212.74336930 -60590.61099877 entropy T*S EENTRO = -0.01989571 eigenvalues EBANDS = -2512.92318287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24307453 eV energy without entropy = -409.22317882 energy(sigma->0) = -409.23644263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10277 total energy-change (2. order) : 0.2121986E+00 (-0.7931604E-03) number of electron 674.0000015 magnetization 25.8134018 augmentation part 199.9867865 magnetization 19.5588420 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.558846 electrons x Angstroem Tr[quadrupol] -14399.055430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009137 eV added-field ion interaction 18.463151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71427E+00 rms(broyden)= 0.71427E+00 rms(prec ) = 0.87200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7980 4.5932 2.2510 1.5571 1.3013 1.3013 0.6984 0.6984 0.6968 0.6968 0.5317 0.3763 0.3763 0.3626 0.3626 0.1298 0.3014 0.3014 0.2404 0.2294 0.1903 0.1891 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.10619663 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399923.87780949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.28426140 PAW double counting = 62220.02137668 -60597.88475741 entropy T*S EENTRO = -0.02121491 eigenvalues EBANDS = -2517.50702275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.03087597 eV energy without entropy = -409.00966106 energy(sigma->0) = -409.02380433 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10985 total energy-change (2. order) :-0.3360089E-02 (-0.1300898E-03) number of electron 674.0000015 magnetization 26.1051530 augmentation part 199.9863763 magnetization 19.8117432 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.561796 electrons x Angstroem Tr[quadrupol] -14399.020619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009233 eV added-field ion interaction 18.560620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71332E+00 rms(broyden)= 0.71332E+00 rms(prec ) = 0.87065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8507 4.6145 2.7261 2.2711 1.3079 1.3079 0.7706 0.7706 0.6371 0.6371 0.6093 0.6093 0.5123 0.3766 0.3766 0.1298 0.3268 0.3268 0.2369 0.2369 0.2328 0.1910 0.1850 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.20356835 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399923.40271283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.27982990 PAW double counting = 62220.32804632 -60598.18458152 entropy T*S EENTRO = -0.02144094 eigenvalues EBANDS = -2518.08503923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.03423606 eV energy without entropy = -409.01279512 energy(sigma->0) = -409.02708908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) : 0.3516129E-01 (-0.1117092E-03) number of electron 674.0000015 magnetization 31.4725098 augmentation part 199.9897260 magnetization 25.0204254 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.569677 electrons x Angstroem Tr[quadrupol] -14398.920933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009494 eV added-field ion interaction 18.821009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70782E+00 rms(broyden)= 0.70782E+00 rms(prec ) = 0.86413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0680 7.1667 4.9923 2.3082 1.3500 1.3500 0.9624 0.9624 0.6754 0.6754 0.7466 0.7466 0.5578 0.3766 0.3766 0.1298 0.3447 0.3447 0.2978 0.2488 0.2402 0.2303 0.1909 0.1857 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.46369656 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399922.30741611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.31930691 PAW double counting = 62221.42518495 -60599.27405793 entropy T*S EENTRO = -0.02225917 eigenvalues EBANDS = -2519.45162386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.99907477 eV energy without entropy = -408.97681560 energy(sigma->0) = -408.99165505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17901 total energy-change (2. order) : 0.3228184E+00 (-0.3001962E-01) number of electron 674.0000015 magnetization 35.6529078 augmentation part 199.9910771 magnetization 26.4209288 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.673519 electrons x Angstroem Tr[quadrupol] -14397.242278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013271 eV added-field ion interaction 22.251724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70630E+00 rms(broyden)= 0.70629E+00 rms(prec ) = 0.86274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1045 8.8139 4.9893 2.3101 1.3489 1.3489 0.9858 0.9858 0.7724 0.7724 0.6759 0.6759 0.5497 0.3766 0.3766 0.3513 0.3513 0.1298 0.2940 0.2618 0.2370 0.2313 0.2242 0.1909 0.1855 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.89063543 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399906.93587768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.16007285 PAW double counting = 62250.99715587 -60628.75617895 entropy T*S EENTRO = -0.01555071 eigenvalues EBANDS = -2538.86460705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.67625636 eV energy without entropy = -408.66070565 energy(sigma->0) = -408.67107279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17586 total energy-change (2. order) : 0.2631092E+00 (-0.1379468E-01) number of electron 674.0000015 magnetization 27.4497948 augmentation part 199.9738422 magnetization 17.1266389 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.742093 electrons x Angstroem Tr[quadrupol] -14395.926293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016111 eV added-field ion interaction 24.517264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81116E+00 rms(broyden)= 0.81116E+00 rms(prec ) = 0.96602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9519 6.3808 2.2879 2.2879 2.2718 1.4352 1.4352 0.8829 0.8829 0.6783 0.6783 0.7465 0.7465 0.6144 0.3766 0.3766 0.3600 0.3600 0.1298 0.3028 0.2559 0.2299 0.2405 0.2405 0.1909 0.1856 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.15333486 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399891.84091184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.86236465 PAW double counting = 62285.42623539 -60663.14021175 entropy T*S EENTRO = -0.00552094 eigenvalues EBANDS = -2556.71653136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.41314711 eV energy without entropy = -408.40762617 energy(sigma->0) = -408.41130680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17892 total energy-change (2. order) :-0.1789755E+01 (-0.5093072E-01) number of electron 674.0000015 magnetization 20.1142029 augmentation part 199.9220769 magnetization 12.5783259 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.539006 electrons x Angstroem Tr[quadrupol] -14399.146097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008499 eV added-field ion interaction 17.807693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73582E+00 rms(broyden)= 0.73581E+00 rms(prec ) = 0.88006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0278 8.0396 2.7378 2.7378 2.2641 1.5006 1.5006 0.8705 0.8705 0.6786 0.6786 0.7110 0.7110 0.6604 0.3767 0.3767 0.4278 0.3979 0.1298 0.3083 0.3083 0.2433 0.2433 0.2302 0.1909 0.1855 0.1985 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.45137521 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399936.57761913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.79259655 PAW double counting = 62202.59014045 -60580.19729591 entropy T*S EENTRO = -0.02375176 eigenvalues EBANDS = -2505.08644144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20290214 eV energy without entropy = -410.17915038 energy(sigma->0) = -410.19498488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17913 total energy-change (2. order) :-0.1567113E+01 (-0.5901183E-01) number of electron 674.0000015 magnetization 7.0915555 augmentation part 199.8306582 magnetization 2.7875568 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.277748 electrons x Angstroem Tr[quadrupol] -14402.372567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002257 eV added-field ion interaction 5.861476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70363E+00 rms(broyden)= 0.70361E+00 rms(prec ) = 0.80446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 11.7727 3.1849 3.1849 2.2769 1.5385 1.5385 0.9377 0.9377 0.6820 0.6820 0.7752 0.7752 0.5922 0.5922 0.3767 0.3767 0.3868 0.1298 0.3371 0.3059 0.2637 0.2479 0.2408 0.2302 0.1909 0.1720 0.1857 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.51140097 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399986.21947241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.26656176 PAW double counting = 62123.54839189 -60500.93712399 entropy T*S EENTRO = -0.01391148 eigenvalues EBANDS = -2443.77395586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77001524 eV energy without entropy = -411.75610376 energy(sigma->0) = -411.76537808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2125440E+01 (-0.8536621E-01) number of electron 674.0000015 magnetization 3.3526187 augmentation part 199.7633366 magnetization 2.1400078 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.112842 electrons x Angstroem Tr[quadrupol] -14408.536232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction -2.381358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38437E+00 rms(broyden)= 0.38433E+00 rms(prec ) = 0.40012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 13.7389 3.0418 3.0418 2.2160 1.5542 1.5542 0.9690 0.9690 0.7836 0.7836 0.6824 0.6824 0.5636 0.5636 0.3766 0.3766 0.3902 0.1298 0.3417 0.3145 0.2957 0.2610 0.2298 0.2383 0.2383 0.1909 0.1720 0.1857 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.27045114 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400064.54699815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22922275 PAW double counting = 62005.44877478 -60382.39299301 entropy T*S EENTRO = 0.01126984 eigenvalues EBANDS = -2357.76327598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89545474 eV energy without entropy = -413.90672459 energy(sigma->0) = -413.89921136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17011 total energy-change (2. order) :-0.9667834E+00 (-0.9413744E-02) number of electron 674.0000015 magnetization 4.3075144 augmentation part 199.7987793 magnetization 3.8512857 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.201082 electrons x Angstroem Tr[quadrupol] -14409.972577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001183 eV added-field ion interaction -12.042897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34864E+00 rms(broyden)= 0.34864E+00 rms(prec ) = 0.35985E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1847 13.6982 2.9850 2.9850 2.1682 1.5956 1.5956 0.9893 0.9893 0.7649 0.7649 0.6830 0.6830 0.5639 0.5639 0.4471 0.4471 0.3767 0.3767 0.3757 0.1298 0.3403 0.3065 0.2630 0.2303 0.2462 0.2409 0.1909 0.1720 0.1856 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60810212 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400080.40568728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22365235 PAW double counting = 62004.49803850 -60381.79122664 entropy T*S EENTRO = 0.00731628 eigenvalues EBANDS = -2331.85052736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86223814 eV energy without entropy = -414.86955442 energy(sigma->0) = -414.86467690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14477 total energy-change (2. order) :-0.1560477E+00 (-0.1152187E-02) number of electron 674.0000015 magnetization 5.9955012 augmentation part 199.8203447 magnetization 5.3889953 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.169797 electrons x Angstroem Tr[quadrupol] -14409.533957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000843 eV added-field ion interaction -13.715512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30604E+00 rms(broyden)= 0.30604E+00 rms(prec ) = 0.31947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2232 14.3847 3.1649 3.1649 1.9583 1.7841 1.7841 1.1417 1.1417 0.8198 0.8198 0.6796 0.6796 0.6659 0.6659 0.5856 0.5856 0.3767 0.3767 0.1298 0.3739 0.3506 0.3054 0.2880 0.2302 0.2481 0.2412 0.2412 0.1909 0.1856 0.1720 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.93582642 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400073.15776720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01913231 PAW double counting = 62033.17008643 -60410.77586087 entropy T*S EENTRO = 0.00725879 eigenvalues EBANDS = -2337.06505561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01828584 eV energy without entropy = -415.02554464 energy(sigma->0) = -415.02070544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17218 total energy-change (2. order) :-0.6089582E+00 (-0.7697587E-02) number of electron 674.0000015 magnetization 5.5128269 augmentation part 199.8916502 magnetization 4.6032209 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.167978 electrons x Angstroem Tr[quadrupol] -14409.114948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000825 eV added-field ion interaction -15.072109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31399E+00 rms(broyden)= 0.31398E+00 rms(prec ) = 0.33925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 15.9114 3.2175 3.2175 2.0814 2.0814 1.5726 1.2336 1.2336 0.8958 0.8958 0.6804 0.6804 0.6283 0.6283 0.5787 0.5787 0.3767 0.3767 0.3687 0.3687 0.1298 0.3181 0.3104 0.2590 0.2427 0.2427 0.2302 0.1719 0.1909 0.1928 0.1856 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.57924716 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400055.45039301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25694561 PAW double counting = 62097.69152763 -60476.12998367 entropy T*S EENTRO = 0.00596458 eigenvalues EBANDS = -2352.42864626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62724408 eV energy without entropy = -415.63320865 energy(sigma->0) = -415.62923227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16660 total energy-change (2. order) :-0.2610517E+00 (-0.5849140E-02) number of electron 674.0000015 magnetization 2.8747043 augmentation part 199.9612198 magnetization 2.0642815 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.208546 electrons x Angstroem Tr[quadrupol] -14409.283823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001272 eV added-field ion interaction -19.334320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21525E+00 rms(broyden)= 0.21524E+00 rms(prec ) = 0.22960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 18.5746 2.9566 2.9566 2.2627 2.2627 1.4196 1.3292 1.3292 0.9324 0.9324 0.6812 0.6812 0.6300 0.6300 0.5565 0.5565 0.5629 0.3767 0.3767 0.4078 0.1298 0.3512 0.3147 0.3065 0.2302 0.2540 0.2432 0.2432 0.1909 0.1856 0.1818 0.1721 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.31658998 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400044.35299356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76000046 PAW double counting = 62129.89716988 -60508.97116058 entropy T*S EENTRO = 0.00564886 eigenvalues EBANDS = -2358.39164467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88829574 eV energy without entropy = -415.89394460 energy(sigma->0) = -415.89017869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15771 total energy-change (2. order) :-0.3626066E+00 (-0.3259382E-02) number of electron 674.0000015 magnetization 1.5021012 augmentation part 200.0109096 magnetization 1.2008022 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.246467 electrons x Angstroem Tr[quadrupol] -14409.824854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001777 eV added-field ion interaction -22.114663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15861E+00 rms(broyden)= 0.15860E+00 rms(prec ) = 0.18104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 20.3898 2.7895 2.7895 2.3558 2.3558 1.4490 1.4490 1.4025 0.9629 0.9629 0.6830 0.6830 0.6927 0.6927 0.5564 0.5564 0.5489 0.5190 0.3767 0.3767 0.3604 0.3604 0.1298 0.3085 0.2885 0.2302 0.2501 0.2432 0.2432 0.1909 0.1856 0.1818 0.1720 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.53574209 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400039.05351525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22242656 PAW double counting = 62125.37749142 -60504.69604112 entropy T*S EENTRO = 0.00463654 eigenvalues EBANDS = -2360.48973647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25090235 eV energy without entropy = -416.25553890 energy(sigma->0) = -416.25244787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14730 total energy-change (2. order) :-0.1104815E+00 (-0.1322742E-02) number of electron 674.0000015 magnetization 1.6582820 augmentation part 200.0467318 magnetization 1.6280325 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.232867 electrons x Angstroem Tr[quadrupol] -14409.756446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001586 eV added-field ion interaction -20.199545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15460E+00 rms(broyden)= 0.15460E+00 rms(prec ) = 0.18632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 20.6983 2.7829 2.7829 2.3862 2.3862 1.5123 1.5123 1.4480 0.9828 0.9828 0.6827 0.6827 0.7484 0.7484 0.5586 0.5586 0.5686 0.5686 0.3767 0.3767 0.3755 0.3755 0.1298 0.3192 0.3051 0.2756 0.2302 0.2430 0.2430 0.2460 0.1909 0.1856 0.1818 0.1720 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.45105043 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400024.17207075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98551111 PAW double counting = 62124.44809260 -60503.87990037 entropy T*S EENTRO = 0.00350582 eigenvalues EBANDS = -2377.04566656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36138384 eV energy without entropy = -416.36488966 energy(sigma->0) = -416.36255245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13259 total energy-change (2. order) :-0.4945367E-01 (-0.6553700E-03) number of electron 674.0000015 magnetization 1.9040803 augmentation part 200.0597731 magnetization 1.8344693 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.192924 electrons x Angstroem Tr[quadrupol] -14409.194551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001089 eV added-field ion interaction -16.159194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13744E+00 rms(broyden)= 0.13743E+00 rms(prec ) = 0.16604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 20.8471 2.7857 2.7857 2.4447 2.4447 1.5376 1.5376 1.4706 1.0110 1.0110 0.8084 0.8084 0.6801 0.6801 0.6022 0.6022 0.5655 0.5655 0.3767 0.3767 0.4101 0.4032 0.3451 0.1298 0.3059 0.2921 0.2531 0.2454 0.2420 0.2308 0.2289 0.1909 0.1856 0.1818 0.1720 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.49189858 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -400005.74502834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86922731 PAW double counting = 62130.36622379 -60509.83501321 entropy T*S EENTRO = 0.00366487 eigenvalues EBANDS = -2399.40990440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41083752 eV energy without entropy = -416.41450238 energy(sigma->0) = -416.41205914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13159 total energy-change (2. order) :-0.7335601E-01 (-0.6218684E-03) number of electron 674.0000015 magnetization 2.1313024 augmentation part 200.0758591 magnetization 2.0012953 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.147642 electrons x Angstroem Tr[quadrupol] -14408.517036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000638 eV added-field ion interaction -11.925863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12197E+00 rms(broyden)= 0.12197E+00 rms(prec ) = 0.14501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 21.0302 2.7881 2.7881 2.5153 2.5153 1.5547 1.5122 1.5122 1.0903 1.0903 0.9123 0.9123 0.6800 0.6800 0.6204 0.6204 0.5574 0.5574 0.5368 0.3767 0.3767 0.3903 0.3564 0.1298 0.3090 0.3090 0.2718 0.2302 0.2428 0.2428 0.2479 0.1909 0.1856 0.1720 0.1818 0.1802 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.72568138 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399985.15882651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72667526 PAW double counting = 62135.16000728 -60514.65907895 entropy T*S EENTRO = 0.00290531 eigenvalues EBANDS = -2424.12965117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48419352 eV energy without entropy = -416.48709883 energy(sigma->0) = -416.48516196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14500 total energy-change (2. order) :-0.1125608E+00 (-0.1266856E-02) number of electron 674.0000015 magnetization 2.1045980 augmentation part 200.1022375 magnetization 1.9025551 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.070395 electrons x Angstroem Tr[quadrupol] -14407.373329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction -5.266153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97185E-01 rms(broyden)= 0.97183E-01 rms(prec ) = 0.11057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 21.2630 2.7777 2.7777 2.5139 2.3069 2.3069 1.3455 1.3455 1.2287 1.2287 0.9454 0.9454 0.6810 0.6810 0.6059 0.6059 0.5902 0.5902 0.5482 0.4744 0.3767 0.3767 0.3650 0.3650 0.1298 0.3060 0.3001 0.2664 0.2302 0.2428 0.2428 0.2464 0.1909 0.1856 0.1818 0.1720 0.1704 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.38588438 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399950.71080505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.50155993 PAW double counting = 62138.20076973 -60517.72532989 entropy T*S EENTRO = 0.00327272 eigenvalues EBANDS = -2465.10020006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59675435 eV energy without entropy = -416.60002707 energy(sigma->0) = -416.59784526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14250 total energy-change (2. order) :-0.1297720E+00 (-0.1175434E-02) number of electron 674.0000015 magnetization 1.9037834 augmentation part 200.1329525 magnetization 1.6638312 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.018203 electrons x Angstroem Tr[quadrupol] -14406.115056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.253085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80182E-01 rms(broyden)= 0.80179E-01 rms(prec ) = 0.87364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 21.4637 2.7465 2.7465 2.9349 2.6371 2.6371 1.3055 1.3055 1.2446 1.2446 0.9567 0.9567 0.6813 0.6813 0.6948 0.6948 0.6131 0.6131 0.5727 0.5727 0.3767 0.3767 0.3752 0.3752 0.1298 0.3392 0.3094 0.2914 0.2637 0.2302 0.2419 0.2419 0.2455 0.1909 0.1856 0.1818 0.1720 0.1694 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.90525722 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399914.25863643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25901863 PAW double counting = 62138.50867280 -60518.05256890 entropy T*S EENTRO = 0.00287376 eigenvalues EBANDS = -2507.93923732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72652636 eV energy without entropy = -416.72940012 energy(sigma->0) = -416.72748428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13376 total energy-change (2. order) :-0.8901784E-01 (-0.7191799E-03) number of electron 674.0000015 magnetization 1.6534697 augmentation part 200.1500383 magnetization 1.4033997 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.104461 electrons x Angstroem Tr[quadrupol] -14404.867156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction 6.256230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65062E-01 rms(broyden)= 0.65059E-01 rms(prec ) = 0.69289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 21.6440 3.1535 2.8808 2.8808 2.7368 2.7368 1.3958 1.3958 1.2138 1.2138 0.9515 0.9515 0.6809 0.6809 0.7591 0.7591 0.6199 0.6199 0.5828 0.5828 0.3767 0.3767 0.4033 0.3739 0.3739 0.1298 0.3060 0.3060 0.2891 0.2604 0.2302 0.2419 0.2419 0.2449 0.1909 0.1856 0.1818 0.1720 0.1693 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.90809262 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399883.15654925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09219291 PAW double counting = 62138.65330845 -60518.17698126 entropy T*S EENTRO = 0.00324191 eigenvalues EBANDS = -2543.98694346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81554420 eV energy without entropy = -416.81878610 energy(sigma->0) = -416.81662483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13329 total energy-change (2. order) :-0.2216534E-01 (-0.7042345E-03) number of electron 674.0000015 magnetization 1.3108292 augmentation part 200.1665619 magnetization 1.0557016 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.197024 electrons x Angstroem Tr[quadrupol] -14403.382041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001136 eV added-field ion interaction 10.036339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53627E-01 rms(broyden)= 0.53624E-01 rms(prec ) = 0.54707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 21.8515 4.1397 2.7429 2.7429 2.7670 2.7670 1.4876 1.4876 1.2603 1.2603 0.9401 0.9401 0.8223 0.8223 0.6809 0.6809 0.6314 0.6314 0.6065 0.6065 0.5222 0.3767 0.3767 0.3833 0.3833 0.1298 0.3462 0.3092 0.2978 0.2710 0.2554 0.2302 0.2452 0.2414 0.2414 0.1909 0.1856 0.1818 0.1720 0.1693 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.68738563 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399849.54568075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99345236 PAW double counting = 62141.61254370 -60521.13006378 entropy T*S EENTRO = 0.00288407 eigenvalues EBANDS = -2581.30632465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83770954 eV energy without entropy = -416.84059361 energy(sigma->0) = -416.83867090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13157 total energy-change (2. order) :-0.1449776E-02 (-0.6960957E-03) number of electron 674.0000015 magnetization 0.7509007 augmentation part 200.1841994 magnetization 0.5323675 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.279400 electrons x Angstroem Tr[quadrupol] -14401.809759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002284 eV added-field ion interaction 12.565324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56857E-01 rms(broyden)= 0.56855E-01 rms(prec ) = 0.63128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 22.0936 5.2213 2.7555 2.7555 2.6942 2.6942 1.5701 1.5701 1.3389 1.3389 0.9448 0.9448 0.6811 0.6811 0.8178 0.8178 0.6314 0.6314 0.6666 0.6666 0.5399 0.3767 0.3767 0.4620 0.3752 0.3752 0.1298 0.3490 0.3075 0.2955 0.2686 0.2302 0.2522 0.2417 0.2417 0.2441 0.1909 0.1856 0.1818 0.1720 0.1693 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.21522219 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399814.67947968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90644888 PAW double counting = 62152.20767855 -60531.80699827 entropy T*S EENTRO = 0.00260087 eigenvalues EBANDS = -2618.53272573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83915931 eV energy without entropy = -416.84176018 energy(sigma->0) = -416.84002627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12311 total energy-change (2. order) :-0.7010615E-01 (-0.4774650E-03) number of electron 674.0000015 magnetization 0.3392851 augmentation part 200.1964665 magnetization 0.2231695 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.328300 electrons x Angstroem Tr[quadrupol] -14400.594219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003153 eV added-field ion interaction 11.825888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52351E-01 rms(broyden)= 0.52350E-01 rms(prec ) = 0.63282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 22.3444 6.3532 2.7631 2.7631 2.6989 2.6989 1.9531 1.4059 1.4059 1.3682 0.9655 0.9655 0.9679 0.8418 0.8418 0.6810 0.6810 0.6239 0.6239 0.5983 0.5983 0.6042 0.3767 0.3767 0.3873 0.3873 0.1298 0.3587 0.3120 0.2990 0.2990 0.2650 0.2302 0.2488 0.2419 0.2419 0.2426 0.1909 0.1856 0.1818 0.1720 0.1693 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.47491639 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399789.82286833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77714704 PAW double counting = 62161.33195284 -60541.01151790 entropy T*S EENTRO = 0.00225393 eigenvalues EBANDS = -2642.50924331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90926546 eV energy without entropy = -416.91151939 energy(sigma->0) = -416.91001677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11331 total energy-change (2. order) :-0.9167808E-01 (-0.2419745E-03) number of electron 674.0000015 magnetization 0.1690131 augmentation part 200.1967035 magnetization 0.1425213 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.337054 electrons x Angstroem Tr[quadrupol] -14400.212918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003324 eV added-field ion interaction 11.135589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35546E-01 rms(broyden)= 0.35545E-01 rms(prec ) = 0.40250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 22.4483 6.7860 2.7617 2.7617 2.5941 2.5941 2.4097 1.4009 1.4009 1.2659 1.2659 0.9677 0.9677 0.8759 0.8759 0.6810 0.6810 0.6230 0.6230 0.5994 0.5994 0.5626 0.5626 0.3767 0.3767 0.3798 0.3798 0.1298 0.3570 0.3059 0.3059 0.2885 0.2644 0.2302 0.2471 0.2417 0.2417 0.2429 0.1909 0.1856 0.1818 0.1720 0.1693 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.78444743 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399782.45634139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67577024 PAW double counting = 62165.44487041 -60545.15464423 entropy T*S EENTRO = 0.00225366 eigenvalues EBANDS = -2649.14539356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00094354 eV energy without entropy = -417.00319720 energy(sigma->0) = -417.00169476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11209 total energy-change (2. order) :-0.5781655E-01 (-0.1960755E-03) number of electron 674.0000015 magnetization -0.0794633 augmentation part 200.1932373 magnetization -0.0654536 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.328778 electrons x Angstroem Tr[quadrupol] -14400.194629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003162 eV added-field ion interaction 10.862175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25904E-01 rms(broyden)= 0.25903E-01 rms(prec ) = 0.27772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 22.6064 5.2614 2.5738 2.5738 2.8866 2.4804 1.5207 1.5207 1.0016 1.0016 0.9438 0.9438 0.7598 0.7598 0.6136 0.6136 0.5912 0.5912 0.5542 0.5542 0.3900 0.3900 0.1383 0.3647 0.3567 0.3149 0.3149 0.1668 0.1720 0.1693 0.1955 0.1817 0.1858 0.2998 0.2810 0.2629 0.2322 0.2424 0.2424 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.51119494 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399782.78139139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62712605 PAW double counting = 62167.60512122 -60547.33051383 entropy T*S EENTRO = 0.00235676 eigenvalues EBANDS = -2648.54074773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05876010 eV energy without entropy = -417.06111685 energy(sigma->0) = -417.05954568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12299 total energy-change (2. order) :-0.2678656E-01 (-0.3695954E-03) number of electron 674.0000015 magnetization 0.0187146 augmentation part 200.1762007 magnetization 0.0927609 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.277146 electrons x Angstroem Tr[quadrupol] -14400.831170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002247 eV added-field ion interaction 9.983250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26867E-01 rms(broyden)= 0.26864E-01 rms(prec ) = 0.31015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 22.2753 6.2866 2.5713 2.5713 2.9100 1.9612 1.9612 1.4877 1.4877 1.0008 1.0008 0.8803 0.8006 0.8006 0.6132 0.6132 0.6440 0.6440 0.5652 0.5212 0.5212 0.4027 0.3571 0.3571 0.3561 0.1454 0.3106 0.3106 0.1669 0.1720 0.1693 0.1961 0.1816 0.1858 0.2946 0.2713 0.2598 0.2323 0.2433 0.2433 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.63318448 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399798.07973783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64357814 PAW double counting = 62158.35322147 -60538.00651351 entropy T*S EENTRO = 0.00253228 eigenvalues EBANDS = -2632.47990559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08554666 eV energy without entropy = -417.08807894 energy(sigma->0) = -417.08639075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.3114061E-01 (-0.1447791E-03) number of electron 674.0000015 magnetization 0.0835894 augmentation part 200.1701685 magnetization 0.1283952 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.272670 electrons x Angstroem Tr[quadrupol] -14400.688452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002175 eV added-field ion interaction 9.822011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16070E-01 rms(broyden)= 0.16069E-01 rms(prec ) = 0.17071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 22.1340 7.4867 2.5742 2.5742 2.9295 2.0152 2.0152 1.4995 1.4995 1.0342 1.0342 0.9080 0.8093 0.8093 0.6044 0.6044 0.6427 0.6427 0.6080 0.5322 0.5322 0.4142 0.4142 0.1507 0.3648 0.1669 0.1694 0.1720 0.1965 0.1816 0.1857 0.3469 0.3170 0.3170 0.3084 0.2946 0.2714 0.2611 0.2323 0.2426 0.2426 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.47201818 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399796.54703883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62125708 PAW double counting = 62159.45890571 -60539.09568419 entropy T*S EENTRO = 0.00240430 eigenvalues EBANDS = -2633.87664340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11668727 eV energy without entropy = -417.11909157 energy(sigma->0) = -417.11748870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11193 total energy-change (2. order) :-0.2914909E-01 (-0.1035747E-03) number of electron 674.0000015 magnetization 0.0117115 augmentation part 200.1666631 magnetization 0.0315558 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.271571 electrons x Angstroem Tr[quadrupol] -14400.503573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002158 eV added-field ion interaction 9.782434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11630E-01 rms(broyden)= 0.11630E-01 rms(prec ) = 0.13517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 22.2301 8.1073 2.5713 2.5713 2.9345 2.0534 2.0534 1.4820 1.4820 1.0075 1.0075 0.9925 0.8107 0.5960 0.5960 0.7056 0.7056 0.6748 0.6748 0.5975 0.5409 0.5409 0.4088 0.1513 0.3647 0.3479 0.3479 0.1669 0.1694 0.1720 0.1816 0.1857 0.1966 0.3313 0.3067 0.3067 0.2899 0.2669 0.2559 0.2320 0.2429 0.2429 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.43245832 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399793.96440899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59688877 PAW double counting = 62160.21510112 -60539.84148893 entropy T*S EENTRO = 0.00237559 eigenvalues EBANDS = -2636.43485613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14583636 eV energy without entropy = -417.14821195 energy(sigma->0) = -417.14662822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10852 total energy-change (2. order) :-0.2576014E-01 (-0.4741519E-04) number of electron 674.0000015 magnetization -0.0736389 augmentation part 200.1671490 magnetization -0.0470087 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.269347 electrons x Angstroem Tr[quadrupol] -14400.395674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002122 eV added-field ion interaction 9.702313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11521E-01 rms(broyden)= 0.11521E-01 rms(prec ) = 0.14159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 22.3412 8.7406 2.9679 2.5716 2.5716 2.2273 2.2273 1.5213 1.5213 1.0577 1.0577 0.9727 0.9727 0.7580 0.7580 0.6211 0.6211 0.6621 0.6621 0.6103 0.5313 0.5313 0.4550 0.4001 0.3663 0.3663 0.3441 0.1477 0.3126 0.3126 0.1668 0.1693 0.1720 0.1961 0.1816 0.1857 0.2975 0.2779 0.2645 0.2323 0.2531 0.2429 0.2429 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.35237208 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399792.25540708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57069405 PAW double counting = 62159.58513043 -60539.21087679 entropy T*S EENTRO = 0.00240593 eigenvalues EBANDS = -2638.06400900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17159650 eV energy without entropy = -417.17400243 energy(sigma->0) = -417.17239848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11508 total energy-change (2. order) :-0.4624084E-01 (-0.6591033E-04) number of electron 674.0000015 magnetization -0.0551516 augmentation part 200.1683598 magnetization -0.0188534 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.263056 electrons x Angstroem Tr[quadrupol] -14400.362407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002024 eV added-field ion interaction 10.260579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10243E-01 rms(broyden)= 0.10243E-01 rms(prec ) = 0.12128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 19.3072 8.1975 2.4319 2.4319 2.7047 2.1688 2.1688 1.2969 1.2969 1.0852 0.8702 0.8702 0.8199 0.7800 0.7800 0.6478 0.6478 0.5797 0.5797 0.4417 0.4417 0.3754 0.3754 0.3571 0.1417 0.1670 0.1707 0.1707 0.2121 0.1817 0.1854 0.3139 0.3043 0.2929 0.2740 0.2658 0.2412 0.2437 0.2450 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.91073630 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399791.20729514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52371028 PAW double counting = 62158.60662629 -60538.23671556 entropy T*S EENTRO = 0.00243640 eigenvalues EBANDS = -2639.66542981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21783734 eV energy without entropy = -417.22027374 energy(sigma->0) = -417.21864947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11286 total energy-change (2. order) :-0.4655950E-01 (-0.4580031E-04) number of electron 674.0000015 magnetization -0.0426610 augmentation part 200.1679579 magnetization -0.0170916 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.254097 electrons x Angstroem Tr[quadrupol] -14400.351441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001889 eV added-field ion interaction 9.911096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86410E-02 rms(broyden)= 0.86407E-02 rms(prec ) = 0.10123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 19.4051 8.6020 2.4178 2.4178 2.7050 2.3087 2.3087 1.3598 1.2732 1.2732 0.8776 0.8776 0.8305 0.8095 0.8095 0.6425 0.6425 0.5705 0.5705 0.4717 0.4300 0.3958 0.3554 0.3554 0.1419 0.3246 0.3152 0.2945 0.2945 0.1671 0.1705 0.1710 0.2131 0.1855 0.1814 0.2730 0.2622 0.2455 0.2455 0.2415 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.56138920 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399791.45797953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47831355 PAW double counting = 62158.50198267 -60538.13694029 entropy T*S EENTRO = 0.00249354 eigenvalues EBANDS = -2639.06174986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26439684 eV energy without entropy = -417.26689038 energy(sigma->0) = -417.26522802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10217 total energy-change (2. order) :-0.2246017E-01 (-0.1472355E-04) number of electron 674.0000015 magnetization -0.0185764 augmentation part 200.1683183 magnetization -0.0002933 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.247461 electrons x Angstroem Tr[quadrupol] -14400.418166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001791 eV added-field ion interaction 10.390598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52741E-02 rms(broyden)= 0.52737E-02 rms(prec ) = 0.56711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 19.5078 8.7162 2.4756 2.4756 2.6374 2.4594 2.4594 1.7430 1.1681 1.1681 0.8732 0.8732 0.8922 0.6426 0.6426 0.7511 0.7511 0.6247 0.6150 0.6150 0.4532 0.4532 0.3824 0.3824 0.1352 0.3548 0.1669 0.1703 0.1712 0.1969 0.1853 0.1816 0.3182 0.3135 0.2932 0.2776 0.2721 0.2614 0.2417 0.2417 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.04098839 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399792.35302107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45780728 PAW double counting = 62158.43496523 -60538.07426629 entropy T*S EENTRO = 0.00242881 eigenvalues EBANDS = -2638.64385324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28685701 eV energy without entropy = -417.28928582 energy(sigma->0) = -417.28766661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9237 total energy-change (2. order) :-0.7778974E-02 (-0.8648280E-05) number of electron 674.0000015 magnetization -0.0024910 augmentation part 200.1684741 magnetization 0.0080965 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.238854 electrons x Angstroem Tr[quadrupol] -14400.536066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001669 eV added-field ion interaction 10.741870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34691E-02 rms(broyden)= 0.34688E-02 rms(prec ) = 0.37212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 19.3351 9.5508 2.4482 2.4482 2.7407 2.7407 2.4011 1.8888 1.1718 0.8947 0.8947 0.9785 0.9785 0.9618 0.9618 0.6384 0.6384 0.7096 0.6184 0.5682 0.5682 0.4625 0.4258 0.1362 0.3794 0.3794 0.3537 0.1669 0.1703 0.1712 0.1814 0.1855 0.1977 0.3128 0.3128 0.2927 0.2733 0.2722 0.2572 0.2417 0.2424 0.2424 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.39238272 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399794.23117768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45247717 PAW double counting = 62157.63369540 -60537.27168654 entropy T*S EENTRO = 0.00247903 eigenvalues EBANDS = -2637.12089996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29463598 eV energy without entropy = -417.29711501 energy(sigma->0) = -417.29546232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8742 total energy-change (2. order) :-0.4004723E-02 (-0.6400848E-05) number of electron 674.0000015 magnetization -0.0021774 augmentation part 200.1682759 magnetization 0.0025424 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.232854 electrons x Angstroem Tr[quadrupol] -14400.622643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001586 eV added-field ion interaction 11.166767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26957E-02 rms(broyden)= 0.26953E-02 rms(prec ) = 0.29085E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 19.2324 10.5446 3.0719 2.4413 2.4413 2.6347 2.5315 1.9042 1.4000 1.1118 1.1118 0.8786 0.8786 0.9151 0.9151 0.6394 0.6394 0.6785 0.6785 0.5865 0.5865 0.4570 0.4273 0.1333 0.3801 0.3801 0.3601 0.1668 0.1703 0.1714 0.1814 0.1854 0.1955 0.3285 0.3190 0.3091 0.2930 0.2589 0.2417 0.2426 0.2426 0.2464 0.2710 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.81736240 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399795.56073424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45094530 PAW double counting = 62157.51054130 -60537.14772222 entropy T*S EENTRO = 0.00245331 eigenvalues EBANDS = -2636.21958043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29864070 eV energy without entropy = -417.30109401 energy(sigma->0) = -417.29945847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7779 total energy-change (2. order) :-0.1853941E-02 (-0.3107971E-05) number of electron 674.0000015 magnetization 0.0081555 augmentation part 200.1679166 magnetization 0.0110084 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.229810 electrons x Angstroem Tr[quadrupol] -14400.680881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001545 eV added-field ion interaction 11.706425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17221E-02 rms(broyden)= 0.17219E-02 rms(prec ) = 0.19379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 13.0804 10.2900 3.0383 2.2749 2.2749 2.7478 2.1208 1.6975 1.3847 0.9736 0.9736 0.6881 0.6881 0.6763 0.6763 0.6656 0.6656 0.5634 0.5237 0.5237 0.4153 0.3831 0.3645 0.1393 0.3526 0.1865 0.1808 0.1664 0.1719 0.1710 0.3138 0.2952 0.2918 0.2222 0.2731 0.2661 0.2523 0.2463 0.2463 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.35706154 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399796.25544247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45090080 PAW double counting = 62157.69072572 -60537.32718941 entropy T*S EENTRO = 0.00244507 eigenvalues EBANDS = -2636.06708978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30049464 eV energy without entropy = -417.30293972 energy(sigma->0) = -417.30130967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6916 total energy-change (2. order) :-0.5035833E-03 (-0.1450946E-05) number of electron 674.0000015 magnetization -0.0150238 augmentation part 200.1677840 magnetization -0.0147038 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.229367 electrons x Angstroem Tr[quadrupol] -14400.720050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001539 eV added-field ion interaction 12.368200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16230E-02 rms(broyden)= 0.16228E-02 rms(prec ) = 0.18393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 13.5977 10.1983 3.3590 2.3057 2.3057 2.6390 2.1200 1.8478 1.3533 1.0773 0.9577 0.7003 0.7003 0.7307 0.7307 0.6695 0.6695 0.5945 0.5236 0.5236 0.4156 0.3953 0.1408 0.3647 0.3647 0.3428 0.1865 0.1808 0.1664 0.1721 0.1707 0.3115 0.2955 0.2186 0.2733 0.2671 0.2403 0.2461 0.2461 0.2530 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.01884332 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399796.46401976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45155428 PAW double counting = 62157.97720600 -60537.61382111 entropy T*S EENTRO = 0.00245280 eigenvalues EBANDS = -2636.52130764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30099823 eV energy without entropy = -417.30345103 energy(sigma->0) = -417.30181583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6749 total energy-change (2. order) :-0.7542214E-03 (-0.1128528E-05) number of electron 674.0000015 magnetization 0.0035313 augmentation part 200.1680726 magnetization 0.0078475 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.227129 electrons x Angstroem Tr[quadrupol] -14400.737146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001509 eV added-field ion interaction 12.247531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11933E-02 rms(broyden)= 0.11930E-02 rms(prec ) = 0.14148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2975 13.6444 10.5081 3.4885 2.2361 2.2361 2.6536 2.0444 1.9425 1.5659 1.0659 1.0659 0.9247 0.7028 0.7028 0.6797 0.6797 0.6165 0.6165 0.6219 0.5144 0.5144 0.4185 0.3904 0.3638 0.3622 0.1439 0.1665 0.1714 0.1714 0.1808 0.1865 0.3251 0.3115 0.2936 0.2168 0.2732 0.2672 0.2518 0.2455 0.2455 0.2458 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.89820393 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399796.88117745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45116158 PAW double counting = 62157.97160690 -60537.60957876 entropy T*S EENTRO = 0.00244768 eigenvalues EBANDS = -2635.98251021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30175245 eV energy without entropy = -417.30420013 energy(sigma->0) = -417.30256834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6557 total energy-change (2. order) :-0.2717826E-03 (-0.7237168E-06) number of electron 674.0000015 magnetization 0.0064138 augmentation part 200.1678263 magnetization 0.0064902 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.226153 electrons x Angstroem Tr[quadrupol] -14400.751064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001496 eV added-field ion interaction 12.194902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61174E-03 rms(broyden)= 0.61128E-03 rms(prec ) = 0.75501E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2997 13.7023 10.5082 3.7434 2.2551 2.2551 2.5126 2.1614 2.1614 1.6775 1.1466 1.1466 0.9386 0.6956 0.6956 0.6783 0.6783 0.6794 0.6794 0.5588 0.5588 0.5036 0.5036 0.4011 0.1344 0.3886 0.3602 0.3666 0.3262 0.1865 0.1809 0.1665 0.1701 0.1719 0.3114 0.2933 0.2164 0.2735 0.2679 0.2517 0.2402 0.2461 0.2461 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.84558776 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399797.30596109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45236443 PAW double counting = 62158.04788528 -60537.68502029 entropy T*S EENTRO = 0.00244667 eigenvalues EBANDS = -2635.50742088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30202423 eV energy without entropy = -417.30447091 energy(sigma->0) = -417.30283979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4865 total energy-change (2. order) :-0.1904634E-03 (-0.4455495E-06) number of electron 674.0000015 magnetization -0.0014615 augmentation part 200.1677199 magnetization -0.0024346 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.225158 electrons x Angstroem Tr[quadrupol] -14400.767833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001483 eV added-field ion interaction 12.141255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51018E-03 rms(broyden)= 0.50964E-03 rms(prec ) = 0.56721E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2971 14.1311 10.3527 3.8892 2.2480 2.2480 2.3853 2.3853 2.2026 1.6768 1.1716 1.1716 0.9704 0.6846 0.6846 0.8445 0.7015 0.7015 0.6180 0.5903 0.5903 0.5132 0.5132 0.1262 0.3977 0.3914 0.3624 0.3624 0.3664 0.1865 0.1809 0.1666 0.1719 0.1698 0.3212 0.3119 0.2934 0.2159 0.2733 0.2684 0.2518 0.2402 0.2457 0.2457 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.79195373 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399797.74976277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45335459 PAW double counting = 62158.00281206 -60537.63927243 entropy T*S EENTRO = 0.00244545 eigenvalues EBANDS = -2635.01183920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30221469 eV energy without entropy = -417.30466014 energy(sigma->0) = -417.30302984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3954 total energy-change (2. order) :-0.6036968E-04 (-0.1419604E-06) number of electron 674.0000015 magnetization 0.0002968 augmentation part 200.1677513 magnetization 0.0008979 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.224404 electrons x Angstroem Tr[quadrupol] -14400.813261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001473 eV added-field ion interaction 12.770127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38778E-03 rms(broyden)= 0.38708E-03 rms(prec ) = 0.51292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1568 10.7515 5.3930 5.3930 2.3815 2.3815 2.1065 1.7204 1.4491 1.4491 1.1732 0.8965 0.8965 0.6588 0.6588 0.6918 0.6555 0.5268 0.5268 0.5863 0.5275 0.4831 0.1230 0.3880 0.3824 0.3705 0.1814 0.1738 0.1665 0.1692 0.3446 0.3205 0.3102 0.2169 0.2898 0.2763 0.2664 0.2547 0.2399 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.42083603 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399798.00762145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45368372 PAW double counting = 62157.92145581 -60537.55784791 entropy T*S EENTRO = 0.00244731 eigenvalues EBANDS = -2635.38332246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30227506 eV energy without entropy = -417.30472238 energy(sigma->0) = -417.30309084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4135 total energy-change (2. order) :-0.3629050E-04 (-0.1294565E-06) number of electron 674.0000015 magnetization 0.0037159 augmentation part 200.1677596 magnetization 0.0037587 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.223839 electrons x Angstroem Tr[quadrupol] -14400.825732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001466 eV added-field ion interaction 12.737977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29471E-03 rms(broyden)= 0.29381E-03 rms(prec ) = 0.37230E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1591 10.7495 5.5353 5.5353 2.6546 2.3834 2.0726 1.7596 1.4374 1.4374 1.1930 1.0200 0.8906 0.6590 0.6590 0.7994 0.6747 0.6022 0.5354 0.5354 0.5209 0.4870 0.4394 0.1230 0.3889 0.3822 0.3695 0.1814 0.1738 0.1666 0.1691 0.3371 0.3186 0.2169 0.2981 0.2895 0.2759 0.2664 0.2548 0.2399 0.2453 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.38869266 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399798.30875280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45417405 PAW double counting = 62157.86374650 -60537.50005709 entropy T*S EENTRO = 0.00244960 eigenvalues EBANDS = -2635.05065817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30231136 eV energy without entropy = -417.30476096 energy(sigma->0) = -417.30312789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3593 total energy-change (2. order) :-0.2667430E-04 (-0.8729716E-07) number of electron 674.0000015 magnetization 0.0033545 augmentation part 200.1677269 magnetization 0.0025456 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.223364 electrons x Angstroem Tr[quadrupol] -14400.867254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001460 eV added-field ion interaction 13.377406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33291E-03 rms(broyden)= 0.33211E-03 rms(prec ) = 0.42832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 10.7593 5.7341 5.7341 2.8323 2.3601 2.0929 1.7839 1.4350 1.4350 1.4289 1.1373 0.8479 0.8479 0.6511 0.6511 0.6648 0.6055 0.5210 0.5210 0.5456 0.5316 0.4732 0.1255 0.3854 0.3854 0.3693 0.1666 0.1694 0.1738 0.1814 0.3433 0.3183 0.3102 0.2149 0.2905 0.2800 0.2756 0.2657 0.2549 0.2395 0.2447 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.02812846 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399798.51245904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45459226 PAW double counting = 62157.88317384 -60537.51960443 entropy T*S EENTRO = 0.00244827 eigenvalues EBANDS = -2635.48671127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30233803 eV energy without entropy = -417.30478630 energy(sigma->0) = -417.30315412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3380 total energy-change (2. order) :-0.2712569E-04 (-0.6149482E-07) number of electron 674.0000015 magnetization -0.0014443 augmentation part 200.1677269 magnetization -0.0021646 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.223119 electrons x Angstroem Tr[quadrupol] -14400.873581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001456 eV added-field ion interaction 13.362705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22302E-03 rms(broyden)= 0.22182E-03 rms(prec ) = 0.25741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1629 10.9694 5.7039 5.7039 2.8801 2.4590 2.1973 1.4251 1.4251 1.7721 1.6447 1.1656 0.8732 0.8732 0.6593 0.6593 0.7069 0.5559 0.5559 0.6083 0.5569 0.5569 0.4829 0.1312 0.3989 0.3912 0.3817 0.3706 0.1665 0.1739 0.1694 0.1811 0.2020 0.3361 0.3189 0.2994 0.2900 0.2279 0.2761 0.2655 0.2404 0.2544 0.2453 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.01343028 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399798.67452268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45484835 PAW double counting = 62157.87857350 -60537.51516133 entropy T*S EENTRO = 0.00244831 eigenvalues EBANDS = -2635.31007546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30236516 eV energy without entropy = -417.30481346 energy(sigma->0) = -417.30318126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) :-0.2598087E-04 (-0.4724653E-07) number of electron 674.0000015 magnetization 0.0001837 augmentation part 200.1677810 magnetization 0.0005368 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.222955 electrons x Angstroem Tr[quadrupol] -14400.910127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001454 eV added-field ion interaction 14.018081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20679E-03 rms(broyden)= 0.20551E-03 rms(prec ) = 0.24912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 10.8649 6.1510 6.1510 3.1608 2.3222 2.3222 1.9374 1.7131 1.4039 1.4039 1.1836 1.0045 0.8289 0.8289 0.6274 0.6274 0.6463 0.6124 0.5581 0.5581 0.5218 0.5218 0.4716 0.1264 0.3867 0.3867 0.3696 0.1664 0.1694 0.1729 0.1814 0.1891 0.3523 0.2127 0.3195 0.3114 0.2926 0.2876 0.2757 0.2653 0.2536 0.2404 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.66880844 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399798.73401885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45478284 PAW double counting = 62157.85044040 -60537.48726885 entropy T*S EENTRO = 0.00245040 eigenvalues EBANDS = -2635.90567940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30239114 eV energy without entropy = -417.30484153 energy(sigma->0) = -417.30320793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2840 total energy-change (2. order) :-0.1108249E-04 (-0.2951428E-07) number of electron 674.0000015 magnetization -0.0007755 augmentation part 200.1677679 magnetization -0.0008255 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.222924 electrons x Angstroem Tr[quadrupol] -14400.912961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001454 eV added-field ion interaction 14.016145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10243E-03 rms(broyden)= 0.99809E-04 rms(prec ) = 0.12327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 10.3713 6.6455 3.5940 2.7708 2.7708 2.3026 1.8543 1.8543 1.3825 1.1041 0.9668 0.7473 0.7473 0.8576 0.7696 0.6666 0.6405 0.5034 0.5034 0.4908 0.4764 0.1217 0.4151 0.3645 0.3645 0.1662 0.1691 0.1860 0.1916 0.3360 0.2115 0.3203 0.3120 0.2843 0.2761 0.2761 0.2405 0.2453 0.2516 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.66687281 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399798.81976826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45497560 PAW double counting = 62157.86140634 -60537.49823210 entropy T*S EENTRO = 0.00244927 eigenvalues EBANDS = -2635.81819975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30240222 eV energy without entropy = -417.30485148 energy(sigma->0) = -417.30321864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2703 total energy-change (2. order) :-0.7955641E-05 (-0.2514740E-07) number of electron 674.0000015 magnetization -0.0007755 augmentation part 200.1677679 magnetization -0.0008255 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.222917 electrons x Angstroem Tr[quadrupol] -14400.914102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001454 eV added-field ion interaction 14.015737 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.66646476 Ewald energy TEWEN = 349971.89746057 -Hartree energ DENC = -399798.85776391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45500700 PAW double counting = 62157.86878178 -60537.50573622 entropy T*S EENTRO = 0.00244917 eigenvalues EBANDS = -2635.77970663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30241017 eV energy without entropy = -417.30485934 energy(sigma->0) = -417.30322656 -------------------------------------------------------------------------------------------------------- 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 -74.0204 2 -74.0191 3 -74.0212 4 -74.0172 5 -74.0152 6 -73.9996 7 -74.0175 8 -74.0150 9 -74.0009 10 -74.0157 11 -74.0178 12 -74.0168 13 -74.0003 14 -74.0148 15 -74.0150 16 -73.9995 17 -74.5254 18 -74.5180 19 -74.5259 20 -74.5097 21 -74.5237 22 -74.5105 23 -74.5194 24 -74.4895 25 -74.5245 26 -74.5271 27 -74.5116 28 -74.4963 29 -74.5393 30 -74.5341 31 -74.4922 32 -74.5350 33 -74.4923 34 -74.4843 35 -74.5055 36 -74.4959 37 -74.4933 38 -74.4988 39 -74.4994 40 -74.4932 41 -74.4936 42 -74.5025 43 -74.4998 44 -74.4988 45 -74.4971 46 -74.5028 47 -74.4991 48 -74.4909 49 -74.0358 50 -73.9684 51 -74.3059 52 -73.9761 53 -73.9707 54 -73.9905 55 -73.9651 56 -74.0059 57 -73.9696 58 -73.9706 59 -73.9864 60 -74.0002 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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) -37.67272 E6 (eV) : -19.9045 E8 (eV) : -17.7682 % 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 385563.10358384789.73854************ -203.75605 346.86628 159.36631 Hartree395700.13001395102.51709************ -77.30822 228.63611 187.75947 E(xc) -2991.59931 -2992.34601 -3010.97144 -0.51379 0.44577 -0.18213 Local ************************799208.95537 253.09788 -567.70900 -357.84407 n-local 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-.175E+01 -.446E-04 -.241E-03 0.205E-04 ----------------------------------------------------------------------------------------------- -.129E+02 0.761E+00 0.352E+02 -.426E-13 -.142E-12 0.257E-10 0.129E+02 -.760E+00 -.353E+02 -.272E-03 -.535E-03 0.838E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08710 6.40124 29.04930 -0.007416 0.007105 -0.193663 9.70130 8.80152 29.04928 -0.001561 -0.003673 -0.195895 8.31552 6.40123 29.04936 0.004860 0.007114 -0.191780 6.92958 8.80158 29.04893 -0.002309 0.004081 -0.224743 12.47285 4.00072 29.04922 -0.010390 -0.003440 -0.185958 11.08680 1.60023 29.04882 -0.021744 -0.006080 -0.225461 9.70128 4.00078 29.04893 -0.002333 -0.001956 -0.222600 2.77185 1.60033 29.04921 -0.009820 -0.000293 -0.189010 15.24475 8.80191 29.04897 -0.002884 0.022515 -0.218230 13.85885 6.40144 29.04927 -0.005111 0.015364 -0.187000 12.47305 8.80161 29.04893 0.000196 0.004884 -0.220184 5.54377 6.40138 29.04936 0.001017 0.013449 -0.185962 8.31575 1.60026 29.04887 0.016867 -0.006785 -0.224112 6.92979 4.00076 29.04933 0.009880 -0.000658 -0.187041 5.54391 1.60028 29.04926 0.008021 -0.005899 -0.187156 4.15787 4.00082 29.04896 -0.003170 0.002288 -0.206321 12.47286 7.20088 2.26596 -0.005396 -0.025588 0.160703 11.08732 4.80105 2.26587 0.014952 0.006992 0.153872 9.70129 7.20111 2.26663 0.002762 -0.009230 0.206791 2.77271 4.80017 2.26769 0.045811 -0.043164 0.277688 11.08685 9.60154 2.26587 -0.017489 -0.006994 0.155709 4.15749 2.40127 2.26738 -0.020339 0.044472 0.258564 2.77224 0.00008 2.26573 0.019203 0.000334 0.143873 1.38733 2.40109 2.26674 0.084845 0.040068 0.216853 8.31551 4.80115 2.26577 0.007069 0.012982 0.143758 6.92980 7.20118 2.26583 0.014407 -0.003494 0.150008 5.54279 4.80033 2.26717 -0.051830 -0.032711 0.235413 4.15778 7.20008 2.26636 -0.001873 -0.075549 0.182371 9.70155 2.39997 2.26580 0.021708 -0.027993 0.150668 8.31570 0.00030 2.26585 0.015851 0.010209 0.151539 6.92861 2.40082 2.26624 -0.061808 0.021442 0.176068 11.08701 0.00032 2.26570 -0.000255 0.014019 0.138581 5.53396 3.19817 4.53520 0.002018 0.003981 0.022632 4.15999 5.58847 4.54113 0.002261 -0.001197 0.030481 2.78501 3.20193 4.54928 0.000460 0.000831 0.026010 12.47360 5.59684 4.52300 0.002820 -0.003918 0.040315 6.93570 0.79641 4.51645 -0.000835 0.005867 0.040241 11.09153 7.99613 4.52070 0.006149 0.006668 0.031756 4.15918 0.79104 4.52048 0.001004 0.008865 0.042069 13.86410 7.99716 4.51559 0.001844 0.000305 0.040278 9.70284 5.59326 4.52417 0.001018 -0.009052 0.030487 8.32205 3.18921 4.51031 -0.005461 -0.000689 0.040965 6.93413 5.60019 4.51696 -0.004853 -0.008335 0.040257 11.09210 3.19312 4.51621 -0.001407 -0.002279 0.042913 8.31598 7.99593 4.52213 -0.007929 0.006103 0.032286 1.38600 0.79735 4.51569 -0.001194 0.003932 0.037584 5.54219 8.00001 4.51338 -0.003131 -0.001023 0.041631 9.70384 0.79457 4.52699 0.001878 0.004848 0.031415 6.95764 3.98612 6.78183 -0.009598 0.011235 0.022044 5.55682 1.56509 6.81318 -0.007624 0.017007 0.001225 4.15986 3.98147 6.88397 0.007735 -0.004222 -0.128908 8.32319 1.58482 6.83357 0.000602 0.004887 -0.010457 5.55935 6.40874 6.81147 -0.005619 -0.024380 0.009069 15.24856 8.79110 6.82680 0.003371 0.007413 -0.020535 13.85140 6.40490 6.81981 0.007399 -0.012889 -0.009327 12.47896 8.78771 6.82397 -0.003591 -0.000283 -0.021776 2.76634 1.56626 6.81577 0.009257 0.016516 -0.001656 12.45478 3.99080 6.81988 0.017125 -0.002000 -0.009957 11.08944 1.58739 6.82634 -0.007305 -0.004116 -0.014578 9.70873 3.98798 6.82865 -0.008302 0.003247 -0.016377 9.70545 8.78238 6.82515 -0.004654 0.001104 -0.020305 8.32359 6.39100 6.83726 -0.007140 -0.008349 0.002279 6.93307 8.78819 6.82332 0.001765 -0.002343 -0.022713 11.08715 6.39082 6.82769 -0.001547 -0.001083 -0.020644 7.21906 3.38485 9.61071 0.151437 -0.154591 -0.051798 7.21612 4.89175 9.24966 0.283148 0.378222 -0.532027 5.18101 4.13976 9.39100 -0.232861 0.012118 -0.115898 3.78551 4.90509 9.32120 -0.021900 0.000182 0.041230 6.77234 4.23159 9.82151 -0.653353 -0.155742 -1.623829 4.21628 4.05081 9.11721 -0.089684 -0.012518 0.079329 8.47584 4.46909 11.73307 0.702812 0.523227 0.133980 6.43907 5.71512 12.51086 0.166334 0.735723 -0.363853 7.04536 4.54369 11.91811 -0.334167 -1.317083 2.466817 ----------------------------------------------------------------------------------- total drift: 0.000154 0.000425 0.001434 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9751268189 eV energy without entropy= -454.9775759892 energy(sigma->0) = -454.97594321 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.217 7.203 7.797 2 0.376 0.217 7.204 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.797 6 0.376 0.217 7.206 7.799 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.217 7.206 7.799 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.842 26 0.367 0.277 7.199 7.843 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.193 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 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 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.836 46 0.366 0.273 7.198 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.149 0.616 0.352 2.118 66 1.152 0.638 0.353 2.144 67 1.135 0.711 0.333 2.178 68 1.167 0.622 0.349 2.138 69 0.148 0.644 0.000 0.793 70 0.147 0.639 0.000 0.787 71 0.154 0.627 0.000 0.781 72 0.155 0.624 0.000 0.779 73 0.525 0.694 0.118 1.337 -------------------------------------------------- tot 29.46 21.54 462.37 513.36 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): 6535.812 User time (sec): 5196.993 System time (sec): 1338.820 Elapsed time (sec): 6539.105 Maximum memory used (kb): 209972. Average memory used (kb): N/A Minor page faults: 155410 Major page faults: 0 Voluntary context switches: 3610