vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.03 05:29:06 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- 5 2.77 3 2.77 2 2.77 7 2.77 10 2.77 11 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 8 2.77 4 2.77 15 2.77 1 2.77 3 2.77 11 2.77 21 2.78 23 2.78 19 2.78 3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 4 2.77 1 2.77 2 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 26 2.78 32 2.78 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 7 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 3 2.77 1 2.77 13 2.77 6 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 6 2.77 16 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 4 2.77 11 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 9 2.77 12 2.77 16 2.77 5 2.77 28 2.78 17 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 1 2.77 2 2.77 9 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 11 2.77 7 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 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 8 2.77 10 2.77 5 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.78 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.78 7 2.78 5 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78 16 2.78 5 2.78 10 2.78 35 2.78 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.78 4 2.78 8 2.78 24 0.000 0.250 0.078- 44 2.75 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 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77 33 2.77 16 2.78 12 2.78 14 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 12 2.78 10 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 24 2.77 25 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 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 33 2.78 13 2.78 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 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 27 2.77 49 2.78 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 27 2.77 43 2.77 20 2.78 40 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.334 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.81 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 57 2.79 50 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 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.084 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 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 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 2.81 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.18 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64 67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.18 51 2.71 68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63 69 0.390 0.441 0.338- 65 0.98 66 0.98 70 0.170 0.422 0.314- 68 0.98 67 1.00 71 0.532 0.466 0.404- 72 0.283 0.596 0.431- 73 0.398 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 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666710430 0.666703590 0.999880830 0.416710250 0.916703030 0.999881630 0.416714290 0.666699630 0.999885510 0.166716620 0.916697510 0.999877270 0.916690860 0.416689940 0.999864590 0.916682550 0.166667640 0.999864800 0.666704940 0.416706190 0.999874060 0.166704870 0.166679920 0.999867130 0.916692640 0.916745370 0.999873030 0.916691420 0.666741940 0.999869830 0.666711410 0.916703700 0.999871330 0.166705040 0.666728390 0.999879010 0.666757020 0.166679200 0.999869220 0.416742780 0.416694840 0.999877530 0.416750120 0.166682870 0.999869780 0.166718070 0.416704690 0.999857140 0.750042230 0.749990330 0.078029540 0.750038540 0.500063090 0.078026960 0.500048360 0.750016360 0.078051560 0.000165410 0.499944210 0.078085310 0.500018050 0.000021380 0.078025610 0.249953700 0.250136990 0.078073430 0.250070560 0.000025120 0.078022800 0.000121990 0.250097540 0.078052800 0.500028950 0.500075550 0.078027680 0.250078250 0.750018410 0.078026950 0.249973240 0.499964040 0.078076110 0.000106620 0.749892800 0.078047870 0.750099400 0.249956000 0.078024650 0.750065470 0.000058410 0.078029160 0.499931430 0.250070870 0.078042810 0.999999010 0.000055370 0.078027140 0.332625620 0.333112210 0.156061040 0.084237120 0.582023750 0.156266680 0.084490970 0.333500810 0.156528840 0.833663230 0.582922530 0.155642370 0.584134480 0.082957740 0.155427830 0.584047550 0.832809300 0.155573080 0.333978280 0.082414850 0.155555510 0.834076770 0.832908370 0.155402670 0.583922880 0.582561330 0.155693790 0.584567240 0.332175030 0.155225110 0.333831940 0.583255270 0.155449800 0.834219350 0.332579310 0.155415730 0.333719950 0.832788100 0.155624490 0.083517090 0.083060320 0.155399270 0.083321400 0.833204050 0.155331430 0.833903730 0.082767810 0.155795740 0.420018250 0.415182280 0.233482560 0.419751270 0.163004530 0.234493560 0.167952850 0.414658040 0.236901680 0.668237950 0.165066620 0.235199710 0.167753140 0.667463490 0.234449420 0.917611060 0.915595680 0.234969990 0.915859420 0.667065110 0.234727960 0.667983380 0.915240250 0.234869810 0.167993330 0.163128150 0.234573940 0.915602530 0.415652160 0.234720450 0.917607010 0.165333160 0.234948110 0.668058740 0.415353920 0.235029950 0.418099280 0.914690540 0.234910430 0.417987080 0.665628840 0.235327380 0.167729540 0.915297740 0.234850780 0.667262340 0.665612370 0.234999010 0.474678680 0.352043570 0.331031250 0.395778900 0.509692800 0.318286700 0.251543110 0.430968650 0.323317990 0.086128920 0.510213760 0.320857260 0.390109260 0.440539110 0.337767050 0.169700160 0.421572340 0.313823150 0.532137570 0.465703350 0.403659630 0.282641190 0.595987230 0.431062310 0.397537120 0.472970020 0.410494840 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 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66671043 0.66670359 0.99988083 0.41671025 0.91670303 0.99988163 0.41671429 0.66669963 0.99988551 0.16671662 0.91669751 0.99987727 0.91669086 0.41668994 0.99986459 0.91668255 0.16666764 0.99986480 0.66670494 0.41670619 0.99987406 0.16670487 0.16667992 0.99986713 0.91669264 0.91674537 0.99987303 0.91669142 0.66674194 0.99986983 0.66671141 0.91670370 0.99987133 0.16670504 0.66672839 0.99987901 0.66675702 0.16667920 0.99986922 0.41674278 0.41669484 0.99987753 0.41675012 0.16668287 0.99986978 0.16671807 0.41670469 0.99985714 0.75004223 0.74999033 0.07802954 0.75003854 0.50006309 0.07802696 0.50004836 0.75001636 0.07805156 0.00016541 0.49994421 0.07808531 0.50001805 0.00002138 0.07802561 0.24995370 0.25013699 0.07807343 0.25007056 0.00002512 0.07802280 0.00012199 0.25009754 0.07805280 0.50002895 0.50007555 0.07802768 0.25007825 0.75001841 0.07802695 0.24997324 0.49996404 0.07807611 0.00010662 0.74989280 0.07804787 0.75009940 0.24995600 0.07802465 0.75006547 0.00005841 0.07802916 0.49993143 0.25007087 0.07804281 0.99999901 0.00005537 0.07802714 0.33262562 0.33311221 0.15606104 0.08423712 0.58202375 0.15626668 0.08449097 0.33350081 0.15652884 0.83366323 0.58292253 0.15564237 0.58413448 0.08295774 0.15542783 0.58404755 0.83280930 0.15557308 0.33397828 0.08241485 0.15555551 0.83407677 0.83290837 0.15540267 0.58392288 0.58256133 0.15569379 0.58456724 0.33217503 0.15522511 0.33383194 0.58325527 0.15544980 0.83421935 0.33257931 0.15541573 0.33371995 0.83278810 0.15562449 0.08351709 0.08306032 0.15539927 0.08332140 0.83320405 0.15533143 0.83390373 0.08276781 0.15579574 0.42001825 0.41518228 0.23348256 0.41975127 0.16300453 0.23449356 0.16795285 0.41465804 0.23690168 0.66823795 0.16506662 0.23519971 0.16775314 0.66746349 0.23444942 0.91761106 0.91559568 0.23496999 0.91585942 0.66706511 0.23472796 0.66798338 0.91524025 0.23486981 0.16799333 0.16312815 0.23457394 0.91560253 0.41565216 0.23472045 0.91760701 0.16533316 0.23494811 0.66805874 0.41535392 0.23502995 0.41809928 0.91469054 0.23491043 0.41798708 0.66562884 0.23532738 0.16772954 0.91529774 0.23485078 0.66726234 0.66561237 0.23499901 0.47467868 0.35204357 0.33103125 0.39577890 0.50969280 0.31828670 0.25154311 0.43096865 0.32331799 0.08612892 0.51021376 0.32085726 0.39010926 0.44053911 0.33776705 0.16970016 0.42157234 0.31382315 0.53213757 0.46570335 0.40365963 0.28264119 0.59598723 0.43106231 0.39753712 0.47297002 0.41049484 position of ions in cartesian coordinates (Angst): 11.08758988 6.40137922 29.04894783 9.70172228 8.80175811 29.04897108 8.31588572 6.40134120 29.04908380 6.93003730 8.80170511 29.04884441 12.47315973 4.00086390 29.04847602 11.08708148 1.60026552 29.04848212 9.70168092 4.00101992 29.04875115 2.77222202 1.60038343 29.04854982 15.24521174 8.80216464 29.04872123 13.85931670 6.40174744 29.04862826 12.47346385 8.80176454 29.04867184 5.54421760 6.40161734 29.04889496 8.31624621 1.60037651 29.04861054 6.93031253 4.00091094 29.04885196 5.54446506 1.60041175 29.04862681 4.15836818 4.00100552 29.04825958 12.47317709 7.20105994 2.26694619 11.08767702 4.80137429 2.26687123 9.70166435 7.20130987 2.26758592 2.77324962 4.80023286 2.26856644 5.54376863 0.00020528 2.26683201 4.15783357 2.40169958 2.26822130 2.77264654 0.00024119 2.26675038 1.38775570 2.40132080 2.26762195 8.31591477 4.80149392 2.26689215 6.93028210 7.20132955 2.26687094 5.54295397 4.80042325 2.26829916 4.15817533 7.20012350 2.26747872 9.70189562 2.39996179 2.26680412 8.31622464 0.00056083 2.26693515 6.92894513 2.40106472 2.26733171 11.08719595 0.00053164 2.26687646 5.53437786 3.19838923 4.53394932 4.16034808 5.58832260 4.53992366 2.78548800 3.20212038 4.54754004 12.47414276 5.59695227 4.52178595 6.93611264 0.79652181 4.51555304 11.09191349 7.99624935 4.51977291 4.15964639 0.79130924 4.51926246 13.86451164 7.99720057 4.51482209 9.70329418 5.59348419 4.52327982 8.32243420 3.18939086 4.50966354 6.93440776 5.60014708 4.51619133 11.09254328 3.19327257 4.51520151 8.31643890 7.99604580 4.52126649 1.38638636 0.79750674 4.51472331 5.54260102 8.00003956 4.51275239 9.70422647 0.79469819 4.52624172 6.95824254 3.98638804 6.78323106 5.55734781 1.56509403 6.81260305 4.16071256 3.98135453 6.88256474 8.32372588 1.58489327 6.83311841 5.55991277 6.40867543 6.81132068 15.24902092 8.79112584 6.82644449 13.85188388 6.40485037 6.81941293 12.47945349 8.78771317 6.82353402 2.76681799 1.56628098 6.81493828 12.45534065 3.99089961 6.81919475 11.08993326 1.58745246 6.82580882 9.70919413 3.98803605 6.82818647 9.70596618 8.78243511 6.82471413 8.32406115 6.39105997 6.83682753 6.93350789 8.78826516 6.82298115 11.08765972 6.39090183 6.82728759 7.21425098 3.38015938 9.61725560 7.21341763 4.89383430 9.24699571 5.17788647 4.13796146 9.39316681 3.78324719 4.89883632 9.32167667 6.76720888 4.22985259 9.81294682 4.21841389 4.04774244 9.11731882 8.48135926 4.47146797 11.72728508 6.43744002 5.72239347 12.52339897 7.02933995 4.54123917 11.92586440 -------------------------------------------------------------------------------------------------------- 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 4765 (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) : 0.4221442E+04 (-0.2538617E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.851783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866190 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -400462.92975471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31308226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00092381 eigenvalues EBANDS = 2458.51133001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.44187446 eV energy without entropy = 4221.44095065 energy(sigma->0) = 4221.44156652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4325998E+04 (-0.3931044E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.851783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866190 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -400462.92975471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31308226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00168471 eigenvalues EBANDS = -1867.48377438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.55583845 eV energy without entropy = -104.55415374 energy(sigma->0) = -104.55527688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3216961E+03 (-0.3011905E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.851783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866190 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -400462.92975471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31308226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01001237 eigenvalues EBANDS = -2189.19160466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.25197165 eV energy without entropy = -426.26198402 energy(sigma->0) = -426.25530911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8519715E+01 (-0.8362828E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.851783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866190 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -400462.92975471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31308226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01605064 eigenvalues EBANDS = -2197.71735828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.77168700 eV energy without entropy = -434.78773764 energy(sigma->0) = -434.77703721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2855220E+00 (-0.2848428E+00) number of electron 674.0000015 magnetization 69.8850913 augmentation part 188.3707453 magnetization 53.5973564 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14402.851783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10079E+02 rms(broyden)= 0.10079E+02 rms(prec ) = 0.10152E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866190 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -400462.92975471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31308226 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01603239 eigenvalues EBANDS = -2198.00286201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05720898 eV energy without entropy = -435.07324137 energy(sigma->0) = -435.06255311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.4551887E+02 (-0.1068655E+02) number of electron 674.0000016 magnetization 67.2736979 augmentation part 199.7115554 magnetization 51.0459821 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.928154 electrons x Angstroem Tr[quadrupol] -14388.595421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025203 eV added-field ion interaction 16.822751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74516E+01 rms(broyden)= 0.74508E+01 rms(prec ) = 0.80477E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8486 0.8486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.44972883 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399610.68106078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.57714194 PAW double counting = 52165.14923624 -50457.38622224 entropy T*S EENTRO = 0.00931204 eigenvalues EBANDS = -2936.70218255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.53833902 eV energy without entropy = -389.54765107 energy(sigma->0) = -389.54144304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11500 total energy-change (2. order) :-0.4575093E+03 (-0.4883009E+02) number of electron 674.0000014 magnetization 65.7905163 augmentation part 181.0220118 magnetization 44.7595920 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -7.112004 electrons x Angstroem Tr[quadrupol] -14411.617654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.479764 eV added-field ion interaction -107.685134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15316E+02 rms(broyden)= 0.15315E+02 rms(prec ) = 0.20729E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5764 1.0085 0.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1244.48728328 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -400516.48414342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.68570256 PAW double counting = 55860.81991831 -54183.52660003 entropy T*S EENTRO = 0.00529156 eigenvalues EBANDS = -2323.08077012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04761037 eV energy without entropy = -847.05290193 energy(sigma->0) = -847.04937422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9933 total energy-change (2. order) : 0.3520034E+03 (-0.1137116E+02) number of electron 674.0000015 magnetization 62.7474681 augmentation part 194.9871546 magnetization 51.2762324 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.425227 electrons x Angstroem Tr[quadrupol] -14408.404443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.059426 eV added-field ion interaction 34.336883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91166E+01 rms(broyden)= 0.91162E+01 rms(prec ) = 0.10266E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6218 1.3773 0.3344 0.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.92963757 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -400302.51610096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.12498607 PAW double counting = 57797.68839018 -56144.71837013 entropy T*S EENTRO = 0.00405906 eigenvalues EBANDS = -2303.60255818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.04424890 eV energy without entropy = -495.04830796 energy(sigma->0) = -495.04560192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) : 0.7927478E+02 (-0.7211523E+01) number of electron 674.0000015 magnetization 59.7945484 augmentation part 200.4240595 magnetization 50.3698604 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.663440 electrons x Angstroem Tr[quadrupol] -14385.517754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012877 eV added-field ion interaction -19.942670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58384E+01 rms(broyden)= 0.58381E+01 rms(prec ) = 0.78107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 1.7565 0.6622 0.3503 0.1207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.69663408 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399601.27997256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.98598704 PAW double counting = 60791.86376823 -59171.39112938 entropy T*S EENTRO = -0.02431741 eigenvalues EBANDS = -2844.66614868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76947118 eV energy without entropy = -415.74515377 energy(sigma->0) = -415.76136538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10301 total energy-change (2. order) : 0.3582322E+02 (-0.3776781E+01) number of electron 674.0000016 magnetization 57.8356524 augmentation part 200.0741901 magnetization 42.9681111 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.247195 electrons x Angstroem Tr[quadrupol] -14412.016741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.147737 eV added-field ion interaction -67.549560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37150E+01 rms(broyden)= 0.37148E+01 rms(prec ) = 0.51177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7108 1.9008 0.5985 0.5985 0.3324 0.1237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.95488422 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -400247.43074773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.73563078 PAW double counting = 61556.18555323 -59930.69796936 entropy T*S EENTRO = -0.01982845 eigenvalues EBANDS = -2124.71947773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.94624753 eV energy without entropy = -379.92641909 energy(sigma->0) = -379.93963805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) :-0.2188093E+01 (-0.1968395E+01) number of electron 674.0000016 magnetization 56.4327992 augmentation part 200.4810502 magnetization 40.1275044 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.459196 electrons x Angstroem Tr[quadrupol] -14418.511006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006169 eV added-field ion interaction -16.543333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40940E+01 rms(broyden)= 0.40933E+01 rms(prec ) = 0.52303E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6692 2.1316 0.5775 0.4614 0.4614 0.1243 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.10267946 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -400356.92114812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.97450946 PAW double counting = 62168.81348796 -60546.55420685 entropy T*S EENTRO = -0.01134802 eigenvalues EBANDS = -2064.58402189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.13434051 eV energy without entropy = -382.12299248 energy(sigma->0) = -382.13055783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9966 total energy-change (2. order) : 0.9346477E+01 (-0.5771341E+00) number of electron 674.0000016 magnetization 55.3911804 augmentation part 200.6027315 magnetization 39.8522580 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.096965 electrons x Angstroem Tr[quadrupol] -14412.594053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000275 eV added-field ion interaction -4.071947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25812E+01 rms(broyden)= 0.25811E+01 rms(prec ) = 0.31842E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6548 2.0469 0.5280 0.5280 0.5459 0.5459 0.1241 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.57995891 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -400236.73488357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12202102 PAW double counting = 62761.40812775 -61146.04308380 entropy T*S EENTRO = -0.00997920 eigenvalues EBANDS = -2179.15573184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.78786323 eV energy without entropy = -372.77788403 energy(sigma->0) = -372.78453683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) : 0.7775024E+00 (-0.2959325E+00) number of electron 674.0000016 magnetization 54.4878529 augmentation part 200.9609566 magnetization 38.1997419 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.258064 electrons x Angstroem Tr[quadrupol] -14406.296541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001948 eV added-field ion interaction 13.147055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18665E+01 rms(broyden)= 0.18664E+01 rms(prec ) = 0.23185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6324 2.0661 0.6786 0.6786 0.1242 0.4357 0.4357 0.3835 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.79728726 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -400082.97501442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10924894 PAW double counting = 62463.90977496 -60846.36447143 entropy T*S EENTRO = -0.00172028 eigenvalues EBANDS = -2350.53117334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.01036081 eV energy without entropy = -372.00864053 energy(sigma->0) = -372.00978738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.1942438E+01 (-0.1531156E+00) number of electron 674.0000016 magnetization 52.3724535 augmentation part 200.9785379 magnetization 36.9918121 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.365955 electrons x Angstroem Tr[quadrupol] -14402.099196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003918 eV added-field ion interaction 17.551687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12907E+01 rms(broyden)= 0.12906E+01 rms(prec ) = 0.13742E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6671 2.1263 0.9166 0.9166 0.5449 0.4421 0.4421 0.1242 0.2770 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.19994966 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399995.61002820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.12364307 PAW double counting = 62479.63936267 -60862.39237699 entropy T*S EENTRO = -0.01463370 eigenvalues EBANDS = -2440.94442328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.95279927 eV energy without entropy = -373.93816558 energy(sigma->0) = -373.94792138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10559 total energy-change (2. order) :-0.7673617E+01 (-0.1808222E+00) number of electron 674.0000015 magnetization 50.1942661 augmentation part 201.0294962 magnetization 35.2333654 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.515544 electrons x Angstroem Tr[quadrupol] -14396.172497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007776 eV added-field ion interaction 21.649776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17937E+01 rms(broyden)= 0.17936E+01 rms(prec ) = 0.22061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6579 2.0004 0.9857 0.9857 0.6016 0.6016 0.4085 0.4085 0.1242 0.2512 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.29418132 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399890.32763734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.48537233 PAW double counting = 62630.27876133 -61014.32812696 entropy T*S EENTRO = -0.01408317 eigenvalues EBANDS = -2552.06059130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.62641629 eV energy without entropy = -381.61233312 energy(sigma->0) = -381.62172190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10613 total energy-change (2. order) :-0.2703298E+01 (-0.1720224E+00) number of electron 674.0000015 magnetization 47.8408182 augmentation part 200.5915161 magnetization 32.4570283 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.529440 electrons x Angstroem Tr[quadrupol] -14397.021552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008201 eV added-field ion interaction 14.335058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13016E+01 rms(broyden)= 0.13016E+01 rms(prec ) = 0.15920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6846 1.7019 1.7019 0.9211 0.7122 0.7122 0.3894 0.3894 0.4015 0.1242 0.2806 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.97903817 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399941.65543241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.92712993 PAW double counting = 62541.54365668 -60922.61729239 entropy T*S EENTRO = -0.01675235 eigenvalues EBANDS = -2497.53576910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32971399 eV energy without entropy = -384.31296163 energy(sigma->0) = -384.32412987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10972 total energy-change (2. order) :-0.4791678E+01 (-0.1841488E+00) number of electron 674.0000015 magnetization 45.6166112 augmentation part 200.1952552 magnetization 30.7192824 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.471711 electrons x Angstroem Tr[quadrupol] -14398.482679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006510 eV added-field ion interaction 9.957164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93354E+00 rms(broyden)= 0.93350E+00 rms(prec ) = 0.10377E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7029 1.9126 1.9126 0.9904 0.6775 0.6775 0.6911 0.3799 0.3799 0.1242 0.2694 0.2315 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.60283571 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399994.24688864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.46229655 PAW double counting = 62442.03145279 -60820.79429195 entropy T*S EENTRO = -0.00272436 eigenvalues EBANDS = -2444.21977933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12139173 eV energy without entropy = -389.11866737 energy(sigma->0) = -389.12048361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10360 total energy-change (2. order) :-0.2525518E+01 (-0.7343882E-01) number of electron 674.0000015 magnetization 43.8891891 augmentation part 200.1973987 magnetization 29.5631235 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.607185 electrons x Angstroem Tr[quadrupol] -14397.690937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010786 eV added-field ion interaction 16.440064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68955E+00 rms(broyden)= 0.68953E+00 rms(prec ) = 0.76754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7006 2.0290 2.0290 0.9595 0.6799 0.6799 0.7067 0.4170 0.4170 0.1242 0.3543 0.2592 0.2592 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.08145962 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399975.46162074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.61817871 PAW double counting = 62468.63422782 -60848.10985684 entropy T*S EENTRO = -0.00385600 eigenvalues EBANDS = -2469.45115015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.64691010 eV energy without entropy = -391.64305409 energy(sigma->0) = -391.64562476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.2647561E+01 (-0.4907323E-01) number of electron 674.0000015 magnetization 42.0460332 augmentation part 200.3251392 magnetization 28.4413478 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.737697 electrons x Angstroem Tr[quadrupol] -14396.914104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015921 eV added-field ion interaction 35.380931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67320E+00 rms(broyden)= 0.67319E+00 rms(prec ) = 0.75072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7035 2.1474 2.1474 0.7232 0.7232 0.7921 0.7921 0.5794 0.4159 0.4159 0.1242 0.2993 0.2727 0.2241 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.01719102 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399934.16973252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.54330416 PAW double counting = 62435.06187304 -60815.01447668 entropy T*S EENTRO = -0.00842873 eigenvalues EBANDS = -2529.76990933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.29447155 eV energy without entropy = -394.28604282 energy(sigma->0) = -394.29166198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11039 total energy-change (2. order) :-0.2259131E+01 (-0.4779691E-01) number of electron 674.0000016 magnetization 39.2412939 augmentation part 200.4294301 magnetization 26.4647532 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.839868 electrons x Angstroem Tr[quadrupol] -14395.930595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020636 eV added-field ion interaction 42.787031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61023E+00 rms(broyden)= 0.61022E+00 rms(prec ) = 0.65709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7187 2.2166 2.2166 1.0135 1.0135 0.7257 0.7257 0.5322 0.5322 0.3853 0.3853 0.1242 0.2659 0.2419 0.2121 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.41857594 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399900.33079489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.90483215 PAW double counting = 62353.39298361 -60733.13053216 entropy T*S EENTRO = -0.01668908 eigenvalues EBANDS = -2571.83768576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.55360269 eV energy without entropy = -396.53691361 energy(sigma->0) = -396.54803966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11706 total energy-change (2. order) :-0.2848735E+01 (-0.7961245E-01) number of electron 674.0000016 magnetization 36.1433805 augmentation part 200.4846333 magnetization 24.5579241 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.961047 electrons x Angstroem Tr[quadrupol] -14394.975688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027021 eV added-field ion interaction 51.827923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59184E+00 rms(broyden)= 0.59183E+00 rms(prec ) = 0.62535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7492 2.2666 2.2666 1.3126 1.3126 0.6905 0.6905 0.6425 0.6425 0.3930 0.3930 0.1242 0.3429 0.2575 0.2575 0.1922 0.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.45308321 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399868.05954376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.98141182 PAW double counting = 62264.44819934 -60643.85030407 entropy T*S EENTRO = -0.01745274 eigenvalues EBANDS = -2614.40343937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.40233808 eV energy without entropy = -399.38488534 energy(sigma->0) = -399.39652050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11731 total energy-change (2. order) :-0.2787704E+01 (-0.7362306E-01) number of electron 674.0000015 magnetization 30.9551488 augmentation part 200.4239915 magnetization 20.3948201 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.016765 electrons x Angstroem Tr[quadrupol] -14393.993990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030245 eV added-field ion interaction 48.765376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62793E+00 rms(broyden)= 0.62792E+00 rms(prec ) = 0.69192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8413 3.6581 2.2890 1.4869 1.4869 0.7023 0.7023 0.6555 0.6555 0.5484 0.3932 0.3932 0.1242 0.3032 0.2618 0.2480 0.1917 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.38731192 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399852.79515393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.95957390 PAW double counting = 62228.02507473 -60607.39079959 entropy T*S EENTRO = -0.01531284 eigenvalues EBANDS = -2627.40644345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.19004176 eV energy without entropy = -402.17472892 energy(sigma->0) = -402.18493748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12883 total energy-change (2. order) :-0.4182826E+01 (-0.1669123E+00) number of electron 674.0000015 magnetization 25.1083180 augmentation part 200.2323867 magnetization 16.7700171 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.976932 electrons x Angstroem Tr[quadrupol] -14393.656996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027921 eV added-field ion interaction 38.110511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70644E+00 rms(broyden)= 0.70643E+00 rms(prec ) = 0.79297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 5.1074 2.4233 1.5283 1.5283 0.7153 0.7153 0.6549 0.6549 0.6325 0.3883 0.3883 0.1242 0.3395 0.2606 0.2431 0.2431 0.1915 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.73477032 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399853.54135542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.88026311 PAW double counting = 62128.64397935 -60507.51717837 entropy T*S EENTRO = -0.02898962 eigenvalues EBANDS = -2617.59006490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.37286803 eV energy without entropy = -406.34387841 energy(sigma->0) = -406.36320482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12989 total energy-change (2. order) :-0.3406402E+01 (-0.1606605E+00) number of electron 674.0000015 magnetization 23.4219119 augmentation part 200.0938506 magnetization 17.7356772 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.871596 electrons x Angstroem Tr[quadrupol] -14394.493208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022225 eV added-field ion interaction 31.400774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64951E+00 rms(broyden)= 0.64949E+00 rms(prec ) = 0.69712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8771 5.2973 2.4481 1.5428 1.5428 0.7169 0.7169 0.6626 0.6626 0.6153 0.3880 0.3880 0.3413 0.1242 0.2617 0.2381 0.2381 0.1911 0.1970 0.0924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.03073005 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399863.98571896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.20335373 PAW double counting = 61980.74660603 -60358.76638456 entropy T*S EENTRO = -0.02739029 eigenvalues EBANDS = -2602.02617367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77927018 eV energy without entropy = -409.75187989 energy(sigma->0) = -409.77014008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10815 total energy-change (2. order) :-0.9396028E+00 (-0.1449093E-01) number of electron 674.0000015 magnetization 23.7729488 augmentation part 200.0445078 magnetization 18.8757511 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.810596 electrons x Angstroem Tr[quadrupol] -14394.903446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019223 eV added-field ion interaction 26.784617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61017E+00 rms(broyden)= 0.61017E+00 rms(prec ) = 0.64932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 5.2639 2.4325 1.5310 1.5310 0.7166 0.7166 0.6580 0.6580 0.6305 0.3875 0.3875 0.2440 0.3553 0.1242 0.2623 0.2499 0.2499 0.1975 0.1903 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.41757566 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399871.15644678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.42747767 PAW double counting = 61943.87187638 -60321.66244590 entropy T*S EENTRO = -0.02179989 eigenvalues EBANDS = -2590.64081764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71887301 eV energy without entropy = -410.69707312 energy(sigma->0) = -410.71160638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10582 total energy-change (2. order) : 0.1774424E+00 (-0.1503893E-02) number of electron 674.0000015 magnetization 24.4034144 augmentation part 200.0523416 magnetization 19.3331299 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.826262 electrons x Angstroem Tr[quadrupol] -14394.752240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019973 eV added-field ion interaction 27.302303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60863E+00 rms(broyden)= 0.60863E+00 rms(prec ) = 0.64706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 5.2079 2.4240 1.5175 1.5175 0.7907 0.7175 0.7175 0.6594 0.6594 0.6202 0.3853 0.3853 0.3699 0.1242 0.2728 0.2728 0.2625 0.2384 0.2058 0.1920 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.93451131 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399869.07754830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.57765082 PAW double counting = 61948.90404940 -60326.72270384 entropy T*S EENTRO = -0.02368784 eigenvalues EBANDS = -2593.17940959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.54143056 eV energy without entropy = -410.51774272 energy(sigma->0) = -410.53353461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10254 total energy-change (2. order) : 0.2717178E+00 (-0.9265844E-03) number of electron 674.0000015 magnetization 26.6228110 augmentation part 200.0659529 magnetization 21.2135505 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.853881 electrons x Angstroem Tr[quadrupol] -14394.459115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021331 eV added-field ion interaction 28.214891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60139E+00 rms(broyden)= 0.60139E+00 rms(prec ) = 0.63824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8838 5.0559 2.3979 2.0938 1.5028 1.5028 0.7207 0.7207 0.6799 0.6799 0.5712 0.4731 0.4731 0.3932 0.3932 0.1242 0.3295 0.2559 0.2559 0.2511 0.2013 0.1916 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.84574092 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399864.56440177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81534691 PAW double counting = 61953.64645050 -60331.47170171 entropy T*S EENTRO = -0.02689104 eigenvalues EBANDS = -2598.55996409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.26971279 eV energy without entropy = -410.24282174 energy(sigma->0) = -410.26074911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12546 total energy-change (2. order) : 0.6936623E+00 (-0.7288766E-02) number of electron 674.0000015 magnetization 30.8359290 augmentation part 200.0942938 magnetization 24.1996021 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.957522 electrons x Angstroem Tr[quadrupol] -14395.606856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026823 eV added-field ion interaction 71.636086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60627E+00 rms(broyden)= 0.60627E+00 rms(prec ) = 0.64796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 5.0311 4.0771 2.3950 1.4826 1.4826 0.7250 0.7250 0.6889 0.6889 0.6203 0.6203 0.5797 0.3901 0.3901 0.1242 0.3358 0.2653 0.2653 0.2505 0.2352 0.1917 0.2022 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.26144372 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399851.05623381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48776350 PAW double counting = 61980.24581579 -60358.18201213 entropy T*S EENTRO = -0.03261502 eigenvalues EBANDS = -2655.34592002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57605048 eV energy without entropy = -409.54343546 energy(sigma->0) = -409.56517881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14509 total energy-change (2. order) : 0.9128787E+00 (-0.1588739E-01) number of electron 674.0000015 magnetization 35.9066209 augmentation part 200.1303003 magnetization 26.9997607 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 1.054321 electrons x Angstroem Tr[quadrupol] -14393.100105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032520 eV added-field ion interaction 56.858033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64093E+00 rms(broyden)= 0.64092E+00 rms(prec ) = 0.69948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0137 5.8920 5.1350 2.4408 1.4583 1.4583 0.7195 0.7195 0.7442 0.7442 0.6446 0.6446 0.6006 0.3884 0.3884 0.3951 0.1242 0.3106 0.2662 0.2531 0.2474 0.2026 0.1916 0.1838 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.47769341 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399831.15493615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.64572473 PAW double counting = 62020.44194183 -60398.46686528 entropy T*S EENTRO = -0.01921054 eigenvalues EBANDS = -2660.63322731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.66317182 eV energy without entropy = -408.64396128 energy(sigma->0) = -408.65676831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14907 total energy-change (2. order) : 0.7753208E+00 (-0.1944204E-01) number of electron 674.0000015 magnetization 27.3872644 augmentation part 200.1248755 magnetization 17.0668551 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.149507 electrons x Angstroem Tr[quadrupol] -14391.003387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038657 eV added-field ion interaction 48.272449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70591E+00 rms(broyden)= 0.70590E+00 rms(prec ) = 0.72963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9269 6.0199 2.3108 1.9592 1.9592 1.4474 1.4474 0.7177 0.7177 0.8048 0.8048 0.6733 0.5981 0.5981 0.3893 0.3893 0.3837 0.1242 0.3109 0.2618 0.2558 0.2471 0.2020 0.1915 0.1847 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.88597252 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399812.77331660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.91009188 PAW double counting = 62036.45592584 -60414.31861811 entropy T*S EENTRO = -0.00092209 eigenvalues EBANDS = -2671.09269195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.88785102 eV energy without entropy = -407.88692893 energy(sigma->0) = -407.88754366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15282 total energy-change (2. order) :-0.2909684E+01 (-0.4049179E-01) number of electron 674.0000015 magnetization 15.9674201 augmentation part 200.0493489 magnetization 8.4599161 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.945402 electrons x Angstroem Tr[quadrupol] -14395.959891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026148 eV added-field ion interaction 76.370816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55627E+00 rms(broyden)= 0.55626E+00 rms(prec ) = 0.57906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0961 9.1486 2.6567 2.6567 2.2688 1.4497 1.4497 0.9942 0.9942 0.7143 0.7143 0.5880 0.5880 0.6026 0.6026 0.3900 0.3900 0.1242 0.3474 0.3036 0.2595 0.2595 0.2459 0.2018 0.1916 0.1829 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.99684927 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399857.90877756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71324805 PAW double counting = 61985.67628264 -60363.44802631 entropy T*S EENTRO = -0.02866685 eigenvalues EBANDS = -2653.84415204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.79753531 eV energy without entropy = -410.76886846 energy(sigma->0) = -410.78797969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16693 total energy-change (2. order) :-0.2488097E+01 (-0.9691458E-01) number of electron 674.0000015 magnetization 6.0749048 augmentation part 199.9451260 magnetization 3.2988964 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.597639 electrons x Angstroem Tr[quadrupol] -14400.403856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010449 eV added-field ion interaction 57.193718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59988E+00 rms(broyden)= 0.59984E+00 rms(prec ) = 0.61649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 12.0902 2.8094 2.8094 2.2280 1.4748 1.4748 1.0364 1.0364 0.7142 0.7142 0.6010 0.6010 0.5838 0.5838 0.3902 0.3902 0.1242 0.3517 0.3122 0.2626 0.2626 0.2484 0.2484 0.2018 0.1916 0.1747 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.83545012 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399923.63471929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48274753 PAW double counting = 61886.97489684 -60264.35682849 entropy T*S EENTRO = -0.00185245 eigenvalues EBANDS = -2569.63103439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28563263 eV energy without entropy = -413.28378018 energy(sigma->0) = -413.28501515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15919 total energy-change (2. order) :-0.1145126E+01 (-0.4555805E-01) number of electron 674.0000015 magnetization 2.5868023 augmentation part 199.9460316 magnetization 1.5275042 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.286174 electrons x Angstroem Tr[quadrupol] -14403.150981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002396 eV added-field ion interaction 27.386679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41866E+00 rms(broyden)= 0.41864E+00 rms(prec ) = 0.43844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1954 13.3716 2.7442 2.7442 2.1957 1.4900 1.4900 1.0351 1.0351 0.7140 0.7140 0.6041 0.6041 0.5818 0.5818 0.3904 0.3904 0.3570 0.1242 0.3115 0.2622 0.2622 0.2424 0.2372 0.2372 0.2018 0.1916 0.1827 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.03646398 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399969.65215853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38754116 PAW double counting = 61829.80223280 -60207.24347942 entropy T*S EENTRO = 0.01130078 eigenvalues EBANDS = -2493.81836643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.43075818 eV energy without entropy = -414.44205896 energy(sigma->0) = -414.43452511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13292 total energy-change (2. order) :-0.3140442E+00 (-0.7689215E-02) number of electron 674.0000015 magnetization 2.3134051 augmentation part 199.9598559 magnetization 1.9721889 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.106819 electrons x Angstroem Tr[quadrupol] -14403.972829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000334 eV added-field ion interaction 5.441881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39185E+00 rms(broyden)= 0.39185E+00 rms(prec ) = 0.40361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 13.4321 2.7034 2.7034 2.1750 1.5054 1.5054 1.0203 1.0203 0.7134 0.7134 0.5958 0.5958 0.5921 0.5921 0.3908 0.3908 0.3420 0.3420 0.3536 0.1242 0.3063 0.2603 0.2603 0.2448 0.2019 0.1746 0.1820 0.1916 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.09372780 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399987.68252818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05813382 PAW double counting = 61825.84719552 -60203.48919345 entropy T*S EENTRO = 0.00861811 eigenvalues EBANDS = -2453.62646353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74480243 eV energy without entropy = -414.75342053 energy(sigma->0) = -414.74767513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10689 total energy-change (2. order) :-0.1442427E-02 (-0.8933701E-03) number of electron 674.0000015 magnetization 4.2916428 augmentation part 199.9592538 magnetization 4.0812236 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.057613 electrons x Angstroem Tr[quadrupol] -14404.350231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction 1.731806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37819E+00 rms(broyden)= 0.37819E+00 rms(prec ) = 0.39835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1949 13.7202 2.8645 2.8645 1.9517 1.6519 1.6519 1.0019 1.0019 0.9228 0.9228 0.7161 0.7161 0.5972 0.5972 0.5624 0.5624 0.3900 0.3900 0.1242 0.3348 0.3296 0.2899 0.2595 0.2595 0.2461 0.2018 0.1916 0.1827 0.1747 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.38389029 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399993.27256971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05271778 PAW double counting = 61842.23929403 -60220.03777953 entropy T*S EENTRO = 0.00762002 eigenvalues EBANDS = -2444.16512523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74624485 eV energy without entropy = -414.75386487 energy(sigma->0) = -414.74878486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13970 total energy-change (2. order) :-0.6720004E+00 (-0.6610472E-02) number of electron 674.0000015 magnetization 4.2883584 augmentation part 199.9698829 magnetization 3.7793191 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.051409 electrons x Angstroem Tr[quadrupol] -14404.538223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction 0.931782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35150E+00 rms(broyden)= 0.35149E+00 rms(prec ) = 0.42551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2485 15.8399 2.8411 2.8411 1.9122 1.9122 1.5731 1.1418 1.1418 0.9236 0.9236 0.7147 0.7147 0.5991 0.5991 0.5242 0.5242 0.3895 0.3895 0.4041 0.4041 0.1242 0.3030 0.2832 0.2593 0.2593 0.2457 0.2018 0.1916 0.1826 0.1747 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58388554 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399993.65293733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27619423 PAW double counting = 61922.06749041 -60300.53889124 entropy T*S EENTRO = 0.00627939 eigenvalues EBANDS = -2442.20597379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41824530 eV energy without entropy = -415.42452469 energy(sigma->0) = -415.42033843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13482 total energy-change (2. order) :-0.2985593E+00 (-0.5512343E-02) number of electron 674.0000015 magnetization 1.9794146 augmentation part 200.0056538 magnetization 1.4551097 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.027318 electrons x Angstroem Tr[quadrupol] -14405.051356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.473196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28594E+00 rms(broyden)= 0.28593E+00 rms(prec ) = 0.34669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 18.6257 2.6268 2.6268 2.0915 2.0915 1.5453 1.2220 1.2220 0.8870 0.8870 0.7132 0.7132 0.6957 0.6957 0.6376 0.4926 0.4926 0.3895 0.3895 0.3880 0.1242 0.3361 0.3048 0.2613 0.2613 0.2557 0.2461 0.2018 0.1916 0.1827 0.1747 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.12535554 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399991.33450279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75962883 PAW double counting = 61962.52573002 -60341.56369114 entropy T*S EENTRO = 0.00308314 eigenvalues EBANDS = -2444.27811571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71680462 eV energy without entropy = -415.71988776 energy(sigma->0) = -415.71783233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12636 total energy-change (2. order) :-0.1358007E+00 (-0.3657466E-02) number of electron 674.0000015 magnetization 1.3193453 augmentation part 200.0353696 magnetization 1.2097107 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.110940 electrons x Angstroem Tr[quadrupol] -14405.738056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction -3.665793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18280E+00 rms(broyden)= 0.18279E+00 rms(prec ) = 0.19619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 20.3168 2.5543 2.5543 2.1886 2.1886 1.6221 1.3115 1.3115 0.9037 0.9037 0.7143 0.7143 0.7037 0.7037 0.6008 0.4970 0.4970 0.4792 0.3898 0.3898 0.1242 0.3633 0.3358 0.2976 0.2588 0.2588 0.2473 0.2422 0.2018 0.1916 0.1827 0.1747 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98602835 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399991.34261145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43200473 PAW double counting = 61949.14968744 -60328.38046236 entropy T*S EENTRO = 0.00501468 eigenvalues EBANDS = -2438.74797418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85260530 eV energy without entropy = -415.85761998 energy(sigma->0) = -415.85427686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10854 total energy-change (2. order) :-0.2419628E+00 (-0.9854446E-03) number of electron 674.0000015 magnetization 1.3657989 augmentation part 200.0456546 magnetization 1.3657916 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.131517 electrons x Angstroem Tr[quadrupol] -14405.905533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction -2.776132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16456E+00 rms(broyden)= 0.16456E+00 rms(prec ) = 0.17711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 20.8259 2.5364 2.5364 2.2314 2.2314 1.6351 1.3570 1.3570 0.9060 0.9060 0.7149 0.7149 0.7129 0.7129 0.5243 0.5243 0.5272 0.5272 0.3898 0.3898 0.4053 0.3614 0.1242 0.2998 0.2615 0.2584 0.2584 0.2451 0.2018 0.1916 0.2112 0.1827 0.1747 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.87554312 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399988.69512879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12488502 PAW double counting = 61946.22311672 -60325.48771371 entropy T*S EENTRO = 0.00450961 eigenvalues EBANDS = -2442.18548756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09456810 eV energy without entropy = -416.09907771 energy(sigma->0) = -416.09607130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) :-0.1017195E+00 (-0.3908376E-03) number of electron 674.0000015 magnetization 1.4127586 augmentation part 200.0497962 magnetization 1.3925531 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.115117 electrons x Angstroem Tr[quadrupol] -14405.812064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction -1.743020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14401E+00 rms(broyden)= 0.14401E+00 rms(prec ) = 0.15586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 21.3271 2.4924 2.4924 2.3171 2.3171 1.6052 1.4275 1.4275 0.8704 0.8704 0.7156 0.7156 0.8125 0.8125 0.6350 0.6350 0.5746 0.4916 0.4916 0.3895 0.3895 0.3670 0.1242 0.3102 0.2999 0.2594 0.2594 0.2450 0.2450 0.2018 0.1916 0.1827 0.1747 0.1661 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.90877303 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399984.65424118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98712086 PAW double counting = 61950.39572396 -60329.69161454 entropy T*S EENTRO = 0.00452804 eigenvalues EBANDS = -2447.19228529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19628763 eV energy without entropy = -416.20081567 energy(sigma->0) = -416.19779698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) :-0.1541641E+00 (-0.6032869E-03) number of electron 674.0000015 magnetization 1.0917902 augmentation part 200.0649398 magnetization 1.0538444 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.074352 electrons x Angstroem Tr[quadrupol] -14405.483187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction -3.344192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13690E+00 rms(broyden)= 0.13689E+00 rms(prec ) = 0.15747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 21.7933 2.4611 2.4611 2.4758 2.4758 1.6510 1.3789 1.3789 0.9974 0.9974 0.8531 0.8531 0.7141 0.7141 0.6537 0.6537 0.6090 0.4878 0.4878 0.3895 0.3895 0.3780 0.1242 0.3287 0.3129 0.2956 0.2593 0.2593 0.2468 0.2422 0.2018 0.1916 0.1827 0.1747 0.1656 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.30782727 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399974.56101820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75979985 PAW double counting = 61957.22856929 -60336.61396649 entropy T*S EENTRO = 0.00383439 eigenvalues EBANDS = -2455.52120539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35045178 eV energy without entropy = -416.35428617 energy(sigma->0) = -416.35172991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.8585874E-01 (-0.7008454E-03) number of electron 674.0000015 magnetization 1.3411537 augmentation part 200.0869937 magnetization 1.3535475 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.049798 electrons x Angstroem Tr[quadrupol] -14405.103084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -2.834092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11512E+00 rms(broyden)= 0.11512E+00 rms(prec ) = 0.13446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 21.7588 2.4657 2.4657 2.5746 2.5746 1.8124 1.4424 1.4424 1.0533 1.0533 0.8928 0.8928 0.7136 0.7136 0.6584 0.6584 0.5997 0.5266 0.4939 0.4939 0.3897 0.3897 0.1242 0.3601 0.3339 0.3008 0.2824 0.2594 0.2594 0.2460 0.2397 0.2018 0.1916 0.1827 0.1747 0.1656 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.81801660 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399959.89533143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56771956 PAW double counting = 61960.33753492 -60339.81904540 entropy T*S EENTRO = 0.00352093 eigenvalues EBANDS = -2470.49443318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43631052 eV energy without entropy = -416.43983145 energy(sigma->0) = -416.43748416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11365 total energy-change (2. order) :-0.1311276E+00 (-0.6352255E-03) number of electron 674.0000015 magnetization 1.9284739 augmentation part 200.1043252 magnetization 1.8671145 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.010860 electrons x Angstroem Tr[quadrupol] -14404.374538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.650443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87968E-01 rms(broyden)= 0.87967E-01 rms(prec ) = 0.99901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 21.6027 2.7253 2.7253 2.4564 2.4564 2.1469 1.5525 1.5525 1.0754 1.0754 0.9084 0.9084 0.7139 0.7139 0.6648 0.6648 0.6110 0.6110 0.5202 0.5202 0.3896 0.3896 0.4076 0.3622 0.1242 0.3068 0.2997 0.2721 0.2594 0.2594 0.2459 0.2393 0.2018 0.1916 0.1827 0.1747 0.1672 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00173481 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399939.72613756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34718229 PAW double counting = 61965.82184456 -60345.35581974 entropy T*S EENTRO = 0.00320576 eigenvalues EBANDS = -2492.70515574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56743813 eV energy without entropy = -416.57064389 energy(sigma->0) = -416.56850672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12657 total energy-change (2. order) :-0.2228595E+00 (-0.1553644E-02) number of electron 674.0000015 magnetization 1.5443684 augmentation part 200.1322648 magnetization 1.3093925 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.082734 electrons x Angstroem Tr[quadrupol] -14402.829155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction 4.708600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67829E-01 rms(broyden)= 0.67826E-01 rms(prec ) = 0.70903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 21.9036 2.9733 2.9733 2.4676 2.4676 2.0019 1.6233 1.6233 1.1176 1.1176 0.8682 0.8682 0.7140 0.7140 0.7569 0.7569 0.6600 0.6600 0.5655 0.4924 0.4924 0.3896 0.3896 0.1242 0.3705 0.3247 0.3247 0.2986 0.2670 0.2595 0.2595 0.2461 0.2391 0.2018 0.1916 0.1827 0.1747 0.1672 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.36058116 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399900.38686800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.99222854 PAW double counting = 61974.85941284 -60354.44186873 entropy T*S EENTRO = 0.00283023 eigenvalues EBANDS = -2537.22232118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79029764 eV energy without entropy = -416.79312788 energy(sigma->0) = -416.79124105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11231 total energy-change (2. order) :-0.1075035E+00 (-0.4421604E-03) number of electron 674.0000015 magnetization 0.8582232 augmentation part 200.1480416 magnetization 0.6676159 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.131562 electrons x Angstroem Tr[quadrupol] -14402.103306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000506 eV added-field ion interaction 6.702411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55397E-01 rms(broyden)= 0.55396E-01 rms(prec ) = 0.62262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 22.2396 3.9155 2.8102 2.4842 2.4842 1.9234 1.9234 1.4437 1.2517 1.2517 0.8654 0.8654 0.7140 0.7140 0.8194 0.8194 0.6524 0.6524 0.5541 0.4966 0.4966 0.3896 0.3896 0.4404 0.1242 0.3562 0.3305 0.3025 0.2980 0.2593 0.2593 0.2602 0.2459 0.2388 0.2018 0.1916 0.1827 0.1747 0.1672 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.35408542 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399881.65993438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83072238 PAW double counting = 61974.92301432 -60354.51920336 entropy T*S EENTRO = 0.00278228 eigenvalues EBANDS = -2557.87497525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89780112 eV energy without entropy = -416.90058339 energy(sigma->0) = -416.89872854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11667 total energy-change (2. order) :-0.5964688E-01 (-0.6652802E-03) number of electron 674.0000015 magnetization 0.8571738 augmentation part 200.1677536 magnetization 0.7667022 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.188374 electrons x Angstroem Tr[quadrupol] -14401.133715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001038 eV added-field ion interaction 7.910603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41870E-01 rms(broyden)= 0.41868E-01 rms(prec ) = 0.52075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 22.2432 5.2929 2.4822 2.4822 2.6369 2.2537 2.2537 1.3228 1.3228 1.2339 0.8671 0.8671 0.7140 0.7140 0.8063 0.8063 0.6657 0.6657 0.6509 0.6509 0.4972 0.4972 0.3896 0.3896 0.3804 0.1242 0.3522 0.3175 0.2988 0.2763 0.2593 0.2593 0.2458 0.2493 0.2386 0.2018 0.1916 0.1827 0.1747 0.1655 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.56174631 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399859.16176129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71434244 PAW double counting = 61976.43444465 -60356.06938766 entropy T*S EENTRO = 0.00285976 eigenvalues EBANDS = -2581.48539969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95744800 eV energy without entropy = -416.96030776 energy(sigma->0) = -416.95840125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12584 total energy-change (2. order) :-0.4879176E-01 (-0.1243414E-02) number of electron 674.0000015 magnetization 0.4685884 augmentation part 200.1877291 magnetization 0.3365724 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.274665 electrons x Angstroem Tr[quadrupol] -14399.391205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002207 eV added-field ion interaction 9.895298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41972E-01 rms(broyden)= 0.41969E-01 rms(prec ) = 0.45335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4175 22.6705 6.4582 2.4900 2.4900 2.5396 2.4584 2.4584 1.3891 1.3891 1.0695 1.0695 0.8685 0.8685 0.7141 0.7141 0.7467 0.7467 0.7390 0.6523 0.6523 0.5238 0.4942 0.4942 0.3896 0.3896 0.3589 0.3589 0.1242 0.3116 0.2993 0.2738 0.2594 0.2594 0.2461 0.2449 0.2384 0.2018 0.1916 0.1827 0.1747 0.1672 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.54527239 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399823.11832693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58926704 PAW double counting = 61988.23739558 -60367.95684499 entropy T*S EENTRO = 0.00243774 eigenvalues EBANDS = -2619.35114807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00623976 eV energy without entropy = -417.00867750 energy(sigma->0) = -417.00705234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11580 total energy-change (2. order) :-0.2267330E-01 (-0.5775429E-03) number of electron 674.0000015 magnetization -0.0867892 augmentation part 200.1911163 magnetization -0.1541245 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.309798 electrons x Angstroem Tr[quadrupol] -14398.396088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002808 eV added-field ion interaction 7.463735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38519E-01 rms(broyden)= 0.38518E-01 rms(prec ) = 0.43148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4322 23.1234 7.1011 2.4910 2.4910 2.5503 2.5503 2.5000 1.4167 1.4167 1.2104 1.2104 0.8726 0.8726 0.7141 0.7141 0.7625 0.7625 0.7019 0.6440 0.6440 0.6181 0.5026 0.5026 0.3896 0.3896 0.3864 0.1242 0.3619 0.3408 0.3154 0.2993 0.2730 0.2594 0.2594 0.2464 0.2447 0.2385 0.2018 0.1916 0.1827 0.1747 0.1672 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.11310776 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399805.98529616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54572388 PAW double counting = 61991.49984116 -60371.23084923 entropy T*S EENTRO = 0.00236126 eigenvalues EBANDS = -2634.01950922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02891306 eV energy without entropy = -417.03127431 energy(sigma->0) = -417.02970014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11142 total energy-change (2. order) :-0.5987382E-01 (-0.3580739E-03) number of electron 674.0000015 magnetization -0.1480682 augmentation part 200.1868928 magnetization -0.1006947 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.304944 electrons x Angstroem Tr[quadrupol] -14398.860312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002720 eV added-field ion interaction 20.994381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29290E-01 rms(broyden)= 0.29289E-01 rms(prec ) = 0.31131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 23.0869 7.8704 2.4878 2.4878 2.6127 2.6127 2.2028 1.5516 1.5516 1.3602 1.3602 0.8787 0.8787 0.7141 0.7141 0.8653 0.8653 0.6548 0.6548 0.6295 0.6295 0.6198 0.4985 0.4985 0.3896 0.3896 0.1242 0.3623 0.3623 0.3255 0.3080 0.2979 0.2724 0.2594 0.2594 0.2462 0.2443 0.2385 0.2018 0.1916 0.1827 0.1747 0.1672 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.64384158 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399802.19529212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48960612 PAW double counting = 61990.56900860 -60370.28761376 entropy T*S EENTRO = 0.00234586 eigenvalues EBANDS = -2651.35639065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08878687 eV energy without entropy = -417.09113273 energy(sigma->0) = -417.08956883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11127 total energy-change (2. order) :-0.7028405E-01 (-0.2307476E-03) number of electron 674.0000015 magnetization -0.0610214 augmentation part 200.1808673 magnetization 0.0009960 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.307163 electrons x Angstroem Tr[quadrupol] -14398.331508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002760 eV added-field ion interaction 13.815492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23336E-01 rms(broyden)= 0.23336E-01 rms(prec ) = 0.25203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 22.9853 7.1054 2.3535 2.3535 2.6020 2.1936 1.9240 1.9240 1.1686 1.1686 0.8401 0.8401 0.7072 0.7072 0.7122 0.7122 0.5925 0.5925 0.5658 0.5658 0.4575 0.4575 0.1423 0.3672 0.3611 0.1682 0.1656 0.1743 0.1819 0.1950 0.2048 0.3126 0.3058 0.2976 0.2633 0.2633 0.2720 0.2388 0.2466 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.46491291 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399799.65819374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42137535 PAW double counting = 61992.00497991 -60371.71826958 entropy T*S EENTRO = 0.00225194 eigenvalues EBANDS = -2646.72183521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15907092 eV energy without entropy = -417.16132287 energy(sigma->0) = -417.15982157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11317 total energy-change (2. order) :-0.2412356E-01 (-0.2009057E-03) number of electron 674.0000015 magnetization 0.0459233 augmentation part 200.1667010 magnetization 0.0937607 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.279846 electrons x Angstroem Tr[quadrupol] -14398.927541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002291 eV added-field ion interaction 22.606318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15717E-01 rms(broyden)= 0.15714E-01 rms(prec ) = 0.18471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 22.7549 8.1143 2.3641 2.3641 2.7903 2.1378 2.1378 1.5620 1.2693 1.2693 0.9885 0.8264 0.8264 0.7482 0.7482 0.7276 0.5787 0.5787 0.5908 0.5372 0.5372 0.4878 0.3737 0.3737 0.1443 0.3434 0.1656 0.1684 0.1741 0.1821 0.1950 0.2049 0.3066 0.3029 0.2895 0.2628 0.2628 0.2715 0.2388 0.2466 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.25620794 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399805.76336101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43368942 PAW double counting = 61985.09153789 -60364.71957019 entropy T*S EENTRO = 0.00241352 eigenvalues EBANDS = -2649.52981956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18319449 eV energy without entropy = -417.18560801 energy(sigma->0) = -417.18399900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.2981838E-01 (-0.9067428E-04) number of electron 674.0000015 magnetization 0.0413492 augmentation part 200.1616641 magnetization 0.0578303 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.270751 electrons x Angstroem Tr[quadrupol] -14399.028283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002145 eV added-field ion interaction 25.910703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19205E-01 rms(broyden)= 0.19205E-01 rms(prec ) = 0.26650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 22.7596 8.8557 2.8145 2.3589 2.3589 2.2236 2.2236 1.5371 1.5371 1.1418 1.1418 0.8280 0.8280 0.7483 0.7483 0.7281 0.6264 0.5831 0.5831 0.5380 0.5380 0.4704 0.4540 0.3647 0.3647 0.1446 0.3159 0.3159 0.1656 0.1684 0.1741 0.1820 0.1951 0.2050 0.2980 0.2858 0.2643 0.2643 0.2718 0.2388 0.2466 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.56073961 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399805.40916096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41009909 PAW double counting = 61984.89123069 -60364.50525309 entropy T*S EENTRO = 0.00237310 eigenvalues EBANDS = -2653.20874881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21301287 eV energy without entropy = -417.21538597 energy(sigma->0) = -417.21380391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10695 total energy-change (2. order) :-0.3209038E-01 (-0.4582923E-04) number of electron 674.0000015 magnetization -0.0221141 augmentation part 200.1602444 magnetization -0.0133577 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.270135 electrons x Angstroem Tr[quadrupol] -14398.560423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002135 eV added-field ion interaction 16.985971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13041E-01 rms(broyden)= 0.13041E-01 rms(prec ) = 0.17876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 22.9229 9.8157 2.3571 2.3571 2.7880 2.3367 2.3367 1.6914 1.6914 1.1832 1.1832 0.8371 0.8371 0.7350 0.7350 0.7729 0.7132 0.5834 0.5834 0.5695 0.5453 0.5453 0.4924 0.3764 0.3764 0.1432 0.3445 0.1683 0.1656 0.1742 0.1820 0.1949 0.2044 0.3185 0.3034 0.2968 0.2665 0.2665 0.2720 0.2543 0.2388 0.2464 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.63601744 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399805.43499821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37875240 PAW double counting = 61984.13886800 -60363.74883136 entropy T*S EENTRO = 0.00235962 eigenvalues EBANDS = -2644.26297864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24510326 eV energy without entropy = -417.24746288 energy(sigma->0) = -417.24588980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11260 total energy-change (2. order) :-0.5300960E-01 (-0.5653853E-04) number of electron 674.0000015 magnetization -0.0099464 augmentation part 200.1613381 magnetization 0.0042318 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.257347 electrons x Angstroem Tr[quadrupol] -14398.367024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001938 eV added-field ion interaction 12.342684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13138E-01 rms(broyden)= 0.13138E-01 rms(prec ) = 0.18200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4927 22.9197 10.5792 2.3528 2.3528 2.7519 2.4970 2.4970 1.7325 1.7325 1.1881 1.1881 1.0595 0.8510 0.8510 0.7359 0.7359 0.7575 0.5801 0.5801 0.5484 0.5484 0.5741 0.5741 0.4808 0.1402 0.3751 0.3751 0.3455 0.1657 0.1682 0.1743 0.1820 0.1940 0.2041 0.3125 0.3046 0.2957 0.2719 0.2624 0.2624 0.2388 0.2493 0.2464 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.99292762 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399805.57078202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32110894 PAW double counting = 61982.43381181 -60362.04731307 entropy T*S EENTRO = 0.00244418 eigenvalues EBANDS = -2639.47601780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29811285 eV energy without entropy = -417.30055703 energy(sigma->0) = -417.29892758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10851 total energy-change (2. order) :-0.2676818E-01 (-0.2976958E-04) number of electron 674.0000015 magnetization 0.0155058 augmentation part 200.1620368 magnetization 0.0242494 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.245699 electrons x Angstroem Tr[quadrupol] -14398.326761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001766 eV added-field ion interaction 10.317883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11053E-01 rms(broyden)= 0.11053E-01 rms(prec ) = 0.15600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 16.8044 8.2113 2.4133 2.4133 2.6138 2.2010 2.2010 1.9444 1.2063 0.9498 0.9498 0.8017 0.8017 0.7466 0.7466 0.6723 0.6723 0.6388 0.5028 0.5028 0.4918 0.1000 0.3905 0.3621 0.3621 0.1656 0.1670 0.1743 0.1832 0.3372 0.2014 0.2141 0.3192 0.3039 0.2949 0.2731 0.2383 0.2531 0.2503 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.96829766 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399806.63846771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29427859 PAW double counting = 61981.70631794 -60361.32496230 entropy T*S EENTRO = 0.00245947 eigenvalues EBANDS = -2636.37851218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32488103 eV energy without entropy = -417.32734050 energy(sigma->0) = -417.32570086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3420714E-03 (-0.9436561E-05) number of electron 674.0000015 magnetization -0.0189210 augmentation part 200.1617561 magnetization -0.0143911 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.238445 electrons x Angstroem Tr[quadrupol] -14398.373913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001663 eV added-field ion interaction 9.301853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75076E-02 rms(broyden)= 0.75074E-02 rms(prec ) = 0.10475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 16.9869 8.5843 2.3959 2.3959 2.6097 2.3233 2.3233 2.0459 1.3523 0.8212 0.8212 0.9521 0.9521 0.7466 0.7466 0.6592 0.6592 0.6482 0.5087 0.5087 0.5415 0.5078 0.1030 0.3887 0.3626 0.3512 0.1654 0.1670 0.1743 0.1831 0.2008 0.2108 0.3192 0.3192 0.3029 0.2921 0.2728 0.2384 0.2537 0.2493 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.95237058 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399808.73030892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30148080 PAW double counting = 61982.21915131 -60361.84447572 entropy T*S EENTRO = 0.00250904 eigenvalues EBANDS = -2633.27165769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32522310 eV energy without entropy = -417.32773215 energy(sigma->0) = -417.32605945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8926 total energy-change (2. order) :-0.5358705E-02 (-0.7098951E-05) number of electron 674.0000015 magnetization -0.0133461 augmentation part 200.1614837 magnetization -0.0047647 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.233384 electrons x Angstroem Tr[quadrupol] -14398.377819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001593 eV added-field ion interaction 8.408085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52735E-02 rms(broyden)= 0.52733E-02 rms(prec ) = 0.74547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 17.0758 8.9332 2.4018 2.4018 2.7448 2.7448 2.1926 2.1926 1.4041 0.9901 0.9901 0.8290 0.8290 0.8019 0.8019 0.7074 0.7074 0.6542 0.6542 0.5060 0.5060 0.4840 0.1009 0.4027 0.3742 0.3685 0.3379 0.1654 0.1670 0.1743 0.1830 0.2012 0.2072 0.3197 0.3038 0.2960 0.2738 0.2738 0.2384 0.2537 0.2499 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.05867273 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399809.61796036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29882755 PAW double counting = 61981.95921699 -60361.58532849 entropy T*S EENTRO = 0.00243480 eigenvalues EBANDS = -2631.49215252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33058181 eV energy without entropy = -417.33301661 energy(sigma->0) = -417.33139341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8923 total energy-change (2. order) :-0.2605861E-02 (-0.7104853E-05) number of electron 674.0000015 magnetization -0.0016403 augmentation part 200.1611198 magnetization 0.0047155 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.225823 electrons x Angstroem Tr[quadrupol] -14398.477680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001492 eV added-field ion interaction 8.135691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24176E-02 rms(broyden)= 0.24169E-02 rms(prec ) = 0.26035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 17.0867 9.4729 2.4272 2.4272 2.8526 2.8526 2.2134 2.2134 1.4752 0.8563 0.8563 0.9624 0.9624 0.9237 0.9237 0.7247 0.7247 0.7459 0.6661 0.5058 0.5058 0.5008 0.5008 0.0801 0.3947 0.3612 0.3612 0.3363 0.1654 0.1670 0.1742 0.1828 0.2072 0.2014 0.3193 0.3035 0.2945 0.2635 0.2383 0.2528 0.2495 0.2442 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.78638035 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399811.74949118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30027296 PAW double counting = 61982.01554563 -60361.64512956 entropy T*S EENTRO = 0.00248052 eigenvalues EBANDS = -2629.08895388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33318767 eV energy without entropy = -417.33566819 energy(sigma->0) = -417.33401451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7960 total energy-change (2. order) :-0.1468033E-02 (-0.3588381E-05) number of electron 674.0000015 magnetization 0.0189909 augmentation part 200.1612988 magnetization 0.0217112 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.222633 electrons x Angstroem Tr[quadrupol] -14398.509308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001450 eV added-field ion interaction 8.020751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23389E-02 rms(broyden)= 0.23387E-02 rms(prec ) = 0.27750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 17.4868 10.2873 2.9220 2.9220 2.3387 2.3387 2.2424 2.2424 1.6136 1.0469 1.0469 1.0031 1.0031 0.8569 0.8569 0.7495 0.7495 0.7677 0.6690 0.5056 0.5056 0.5086 0.5086 0.0712 0.4077 0.3798 0.3587 0.3507 0.1654 0.1670 0.1741 0.1827 0.2007 0.2041 0.3305 0.3199 0.3005 0.2956 0.2727 0.2625 0.2383 0.2524 0.2487 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.67148217 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399812.44650622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29987884 PAW double counting = 61981.59834063 -60361.22637609 entropy T*S EENTRO = 0.00248049 eigenvalues EBANDS = -2628.27966301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33465570 eV energy without entropy = -417.33713619 energy(sigma->0) = -417.33548253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7760 total energy-change (2. order) :-0.1093751E-02 (-0.3283060E-05) number of electron 674.0000015 magnetization 0.0258501 augmentation part 200.1613758 magnetization 0.0231607 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.220484 electrons x Angstroem Tr[quadrupol] -14398.486837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001422 eV added-field ion interaction 7.285493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13929E-02 rms(broyden)= 0.13926E-02 rms(prec ) = 0.14876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3075 14.1953 9.0591 3.1683 2.6423 2.0307 2.0307 1.9274 1.9274 1.7452 1.1359 0.8189 0.8189 0.8983 0.8983 0.7673 0.0719 0.6682 0.5850 0.5850 0.4911 0.4911 0.5120 0.3969 0.3795 0.1654 0.1670 0.1742 0.1826 0.3442 0.3442 0.3138 0.3020 0.2320 0.2389 0.2426 0.2480 0.2897 0.2793 0.2589 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.93625142 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399812.78102511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29948202 PAW double counting = 61981.23943460 -60360.86450698 entropy T*S EENTRO = 0.00246686 eigenvalues EBANDS = -2627.21355976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33574945 eV energy without entropy = -417.33821631 energy(sigma->0) = -417.33657174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6833 total energy-change (2. order) :-0.5405214E-03 (-0.1020175E-05) number of electron 674.0000015 magnetization 0.0146265 augmentation part 200.1612363 magnetization 0.0101391 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.219107 electrons x Angstroem Tr[quadrupol] -14398.499020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001405 eV added-field ion interaction 7.239997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13705E-02 rms(broyden)= 0.13702E-02 rms(prec ) = 0.14586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3025 14.2508 9.0007 3.3535 2.0772 2.0772 2.6013 2.0552 2.0552 1.8323 1.1432 0.8122 0.8122 0.8948 0.8505 0.8505 0.7020 0.6546 0.5680 0.5680 0.4879 0.4879 0.0743 0.4220 0.3897 0.3706 0.1653 0.1670 0.1742 0.1825 0.3411 0.3342 0.3141 0.2963 0.2835 0.2309 0.2729 0.2641 0.2391 0.2425 0.2477 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.89077345 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399813.08914267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29984533 PAW double counting = 61981.27383621 -60360.89824835 entropy T*S EENTRO = 0.00247964 eigenvalues EBANDS = -2626.86154108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33628997 eV energy without entropy = -417.33876961 energy(sigma->0) = -417.33711652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6443 total energy-change (2. order) :-0.3959121E-03 (-0.7111033E-06) number of electron 674.0000015 magnetization 0.0016349 augmentation part 200.1613810 magnetization -0.0007583 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.217627 electrons x Angstroem Tr[quadrupol] -14398.843553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001386 eV added-field ion interaction 13.684298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11738E-02 rms(broyden)= 0.11735E-02 rms(prec ) = 0.14507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3101 14.6215 9.0083 3.3034 2.1050 2.1050 2.7240 2.1999 2.1999 1.8277 1.1215 1.1215 0.8178 0.8178 0.8841 0.8841 0.7914 0.6418 0.6161 0.6161 0.4910 0.4910 0.0742 0.4476 0.4015 0.3801 0.3599 0.1654 0.1670 0.1742 0.1825 0.3414 0.3202 0.3126 0.2252 0.2946 0.2823 0.2728 0.2597 0.2505 0.2452 0.2388 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.33509332 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399813.39618914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29992468 PAW double counting = 61981.20710029 -60360.83133728 entropy T*S EENTRO = 0.00246499 eigenvalues EBANDS = -2632.99945023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33668589 eV energy without entropy = -417.33915088 energy(sigma->0) = -417.33750755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6451 total energy-change (2. order) :-0.3912970E-03 (-0.5474639E-06) number of electron 674.0000015 magnetization -0.0030625 augmentation part 200.1613794 magnetization -0.0032948 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.216700 electrons x Angstroem Tr[quadrupol] -14399.013509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction 16.858771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11471E-02 rms(broyden)= 0.11468E-02 rms(prec ) = 0.15878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3295 15.4436 8.9934 3.8776 2.0775 2.0775 2.4158 2.4158 2.2846 1.8169 1.3115 1.3115 0.8191 0.8191 0.8651 0.8651 0.8121 0.6915 0.6166 0.6166 0.4900 0.4900 0.5502 0.0735 0.4076 0.3878 0.3658 0.1654 0.1670 0.1742 0.1826 0.3433 0.3226 0.3226 0.2202 0.2973 0.2933 0.2799 0.2721 0.2590 0.2377 0.2390 0.2503 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.50957862 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399813.53374542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30024897 PAW double counting = 61981.26422672 -60360.88834733 entropy T*S EENTRO = 0.00247875 eigenvalues EBANDS = -2636.03722499 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33707718 eV energy without entropy = -417.33955594 energy(sigma->0) = -417.33790343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4726 total energy-change (2. order) :-0.3643803E-03 (-0.4727225E-06) number of electron 674.0000015 magnetization -0.0005850 augmentation part 200.1614190 magnetization 0.0002927 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.215470 electrons x Angstroem Tr[quadrupol] -14399.057249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001358 eV added-field ion interaction 17.405958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49089E-03 rms(broyden)= 0.49025E-03 rms(prec ) = 0.66784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 15.4452 9.0170 4.0587 2.0852 2.0852 2.5527 2.5527 2.2128 1.8060 1.3367 1.3367 0.8183 0.8183 0.8662 0.8529 0.8529 0.7756 0.6581 0.5899 0.5899 0.0729 0.4885 0.4885 0.5115 0.4031 0.3882 0.1653 0.1671 0.1742 0.1826 0.2084 0.3530 0.3443 0.3230 0.3230 0.2917 0.2968 0.2740 0.2679 0.2375 0.2390 0.2558 0.2451 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.05678041 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399813.81779838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30042521 PAW double counting = 61981.30243600 -60360.92727813 entropy T*S EENTRO = 0.00247170 eigenvalues EBANDS = -2636.30018587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33744156 eV energy without entropy = -417.33991326 energy(sigma->0) = -417.33826546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3907 total energy-change (2. order) :-0.1200288E-03 (-0.1646586E-06) number of electron 674.0000015 magnetization 0.0028123 augmentation part 200.1614266 magnetization 0.0030894 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.215085 electrons x Angstroem Tr[quadrupol] -14399.061852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001353 eV added-field ion interaction 17.374814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30003E-03 rms(broyden)= 0.29904E-03 rms(prec ) = 0.39800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1260 9.8870 5.2665 3.9837 2.4665 1.8084 1.8084 2.1811 1.7198 1.3804 1.3804 0.7605 0.7605 0.9635 0.9635 0.9680 0.8923 0.7193 0.0515 0.6179 0.6179 0.5830 0.4241 0.3896 0.1653 0.1670 0.1805 0.3656 0.3420 0.3224 0.3224 0.2140 0.3086 0.2991 0.2827 0.2725 0.2272 0.2534 0.2349 0.2455 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.02564190 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399813.94076325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30058563 PAW double counting = 61981.30447301 -60360.92935225 entropy T*S EENTRO = 0.00247925 eigenvalues EBANDS = -2636.14633338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33756159 eV energy without entropy = -417.34004084 energy(sigma->0) = -417.33838801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3529 total energy-change (2. order) :-0.7564679E-04 (-0.1009867E-06) number of electron 674.0000015 magnetization 0.0005529 augmentation part 200.1613832 magnetization 0.0000965 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.214868 electrons x Angstroem Tr[quadrupol] -14399.032543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001351 eV added-field ion interaction 16.716238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25234E-03 rms(broyden)= 0.25117E-03 rms(prec ) = 0.30920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 10.0568 5.3135 3.9764 2.6448 1.8277 1.8277 2.2313 1.7360 1.6494 1.2160 1.2160 0.7604 0.7604 0.9888 0.9888 0.9421 0.7309 0.6269 0.6269 0.0504 0.5834 0.5086 0.4203 0.3905 0.1653 0.1668 0.1803 0.3616 0.1987 0.3416 0.3222 0.3272 0.3008 0.3008 0.2269 0.2741 0.2702 0.2353 0.2504 0.2447 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.36706835 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399814.04747591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30084405 PAW double counting = 61981.33709470 -60360.96208821 entropy T*S EENTRO = 0.00247489 eigenvalues EBANDS = -2635.38126260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33763724 eV energy without entropy = -417.34011213 energy(sigma->0) = -417.33846220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3700 total energy-change (2. order) :-0.8066436E-04 (-0.1018651E-06) number of electron 674.0000015 magnetization 0.0002471 augmentation part 200.1613880 magnetization 0.0002529 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.214648 electrons x Angstroem Tr[quadrupol] -14399.002566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001348 eV added-field ion interaction 16.058709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14303E-03 rms(broyden)= 0.14096E-03 rms(prec ) = 0.16408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 10.0866 5.1151 4.3206 2.5686 2.5686 1.8574 1.8574 1.8583 1.7029 1.2768 1.2768 0.7705 0.7705 0.9673 0.9673 0.9523 0.7209 0.7209 0.0504 0.6078 0.6078 0.5889 0.4272 0.3956 0.1670 0.1653 0.1803 0.1991 0.3587 0.3434 0.3353 0.3203 0.3203 0.2992 0.2992 0.2256 0.2736 0.2680 0.2338 0.2431 0.2503 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.70954255 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399814.12615690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30088497 PAW double counting = 61981.30305367 -60360.92808978 entropy T*S EENTRO = 0.00247592 eigenvalues EBANDS = -2634.64513583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33771790 eV energy without entropy = -417.34019382 energy(sigma->0) = -417.33854321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3148 total energy-change (2. order) :-0.2226853E-04 (-0.5332659E-07) number of electron 674.0000015 magnetization -0.0007417 augmentation part 200.1613951 magnetization -0.0006509 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.214424 electrons x Angstroem Tr[quadrupol] -14398.973379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction 15.402154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97537E-04 rms(broyden)= 0.94483E-04 rms(prec ) = 0.11780E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 10.2825 4.6452 4.6452 2.8247 2.4723 1.8968 1.8968 1.9879 1.7621 1.2317 1.2317 0.9757 0.9757 0.7679 0.7679 0.9456 0.7730 0.7730 0.0507 0.6127 0.6127 0.5794 0.5459 0.4158 0.1653 0.1668 0.1804 0.1955 0.3952 0.3606 0.3358 0.3300 0.3300 0.2123 0.3143 0.2999 0.2303 0.2861 0.2731 0.2605 0.2496 0.2436 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.05298969 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399814.21405155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30101454 PAW double counting = 61981.27442815 -60360.89952844 entropy T*S EENTRO = 0.00247705 eigenvalues EBANDS = -2633.90077710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33774017 eV energy without entropy = -417.34021722 energy(sigma->0) = -417.33856586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2747 total energy-change (2. order) :-0.1257405E-04 (-0.1970144E-07) number of electron 674.0000015 magnetization -0.0004117 augmentation part 200.1614051 magnetization -0.0001164 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.214348 electrons x Angstroem Tr[quadrupol] -14398.973657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001344 eV added-field ion interaction 15.396700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10701E-03 rms(broyden)= 0.10423E-03 rms(prec ) = 0.12223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1359 10.3705 4.7073 4.3569 3.1013 1.9939 1.9939 2.4036 2.0609 1.7611 1.2804 1.1665 1.1665 1.0160 1.0160 0.7609 0.7609 0.9289 0.7325 0.7325 0.5991 0.5991 0.5886 0.0504 0.4313 0.3924 0.3873 0.1653 0.1668 0.1814 0.1814 0.2026 0.3494 0.3281 0.3281 0.3262 0.3147 0.3000 0.2305 0.2789 0.2731 0.2590 0.2497 0.2424 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.04753666 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399814.22538703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30097654 PAW double counting = 61981.25484306 -60360.87994784 entropy T*S EENTRO = 0.00247817 eigenvalues EBANDS = -2633.88395980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33775275 eV energy without entropy = -417.34023091 energy(sigma->0) = -417.33857880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2635 total energy-change (2. order) :-0.5226328E-05 (-0.1614506E-07) number of electron 674.0000015 magnetization -0.0004117 augmentation part 200.1614051 magnetization -0.0001164 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.214275 electrons x Angstroem Tr[quadrupol] -14398.941866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001343 eV added-field ion interaction 14.752129 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.40296679 Ewald energy TEWEN = 349984.09507418 -Hartree energ DENC = -399814.25501181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30104418 PAW double counting = 61981.23462113 -60360.85967265 entropy T*S EENTRO = 0.00247681 eigenvalues EBANDS = -2633.20988992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33775797 eV energy without entropy = -417.34023479 energy(sigma->0) = -417.33858358 -------------------------------------------------------------------------------------------------------- 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 -74.0164 2 -74.0152 3 -74.0173 4 -74.0136 5 -74.0106 6 -73.9958 7 -74.0139 8 -74.0106 9 -73.9972 10 -74.0114 11 -74.0142 12 -74.0127 13 -73.9967 14 -74.0106 15 -74.0108 16 -73.9952 17 -74.5236 18 -74.5161 19 -74.5242 20 -74.5080 21 -74.5219 22 -74.5088 23 -74.5176 24 -74.4879 25 -74.5225 26 -74.5250 27 -74.5099 28 -74.4945 29 -74.5374 30 -74.5324 31 -74.4904 32 -74.5332 33 -74.4909 34 -74.4838 35 -74.5047 36 -74.4950 37 -74.4923 38 -74.4976 39 -74.4984 40 -74.4920 41 -74.4924 42 -74.5009 43 -74.4983 44 -74.4975 45 -74.4957 46 -74.5016 47 -74.4976 48 -74.4899 49 -74.0308 50 -73.9655 51 -74.3017 52 -73.9734 53 -73.9675 54 -73.9877 55 -73.9621 56 -74.0032 57 -73.9669 58 -73.9675 59 -73.9838 60 -73.9974 61 -73.9966 62 -73.9814 63 -74.0039 64 -73.9962 65 -41.5034 66 -41.2976 67 -40.1137 68 -40.8186 69 -78.1448 70 -77.3350 71 -75.7285 72 -76.0201 73 -94.2375 E-fermi : -0.3276 XC(G=0): -5.1645 alpha+bet : -5.3619 Fermi energy: -0.3275874109 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0431 1.00000 2 -22.4192 1.00000 3 -21.6942 1.00000 4 -20.2440 1.00000 5 -10.4790 1.00000 6 -10.2120 1.00000 7 -9.9556 1.00000 8 -9.7305 1.00000 9 -8.5982 1.00000 10 -8.1255 1.00000 11 -8.1206 1.00000 12 -8.1198 1.00000 13 -8.1163 1.00000 14 -8.1095 1.00000 15 -8.1087 1.00000 16 -7.7326 1.00000 17 -7.4690 1.00000 18 -7.4218 1.00000 19 -7.2100 1.00000 20 -7.1855 1.00000 21 -7.1815 1.00000 22 -7.1182 1.00000 23 -7.0424 1.00000 24 -7.0390 1.00000 25 -7.0381 1.00000 26 -7.0287 1.00000 27 -7.0268 1.00000 28 -7.0256 1.00000 29 -7.0237 1.00000 30 -7.0223 1.00000 31 -6.8446 1.00000 32 -6.5804 1.00000 33 -6.5774 1.00000 34 -6.5691 1.00000 35 -6.2853 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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) -37.67519 E6 (eV) : -19.9056 E8 (eV) : -17.7696 % E8 : 47.17 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 385575.64692384813.58602************ -198.08369 346.08617 157.02447 Hartree395720.60113395124.51928************ -75.00352 228.73482 185.50839 E(xc) -2991.43883 -2992.18084 -3010.82597 -0.50470 0.44415 -0.18646 Local ************************799260.33885 245.49050 -567.29800 -352.94272 n-local 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-.180E+01 -.655E-04 -.256E-03 0.754E-03 ----------------------------------------------------------------------------------------------- -.145E+02 0.182E+01 0.346E+02 -.497E-12 -.284E-13 0.841E-11 0.145E+02 -.182E+01 -.345E+02 -.480E-03 -.686E-03 -.855E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08759 6.40138 29.04895 -0.007853 0.007646 -0.183883 9.70172 8.80176 29.04897 -0.001429 -0.004389 -0.186174 8.31589 6.40134 29.04908 0.005352 0.007664 -0.182199 6.93004 8.80171 29.04884 -0.002816 0.004444 -0.215210 12.47316 4.00086 29.04848 -0.009073 -0.003472 -0.173016 11.08708 1.60027 29.04848 -0.019646 -0.004456 -0.214603 9.70168 4.00102 29.04875 -0.002187 -0.002659 -0.212622 2.77222 1.60038 29.04855 -0.009631 0.001323 -0.176574 15.24521 8.80216 29.04872 -0.003165 0.020793 -0.207762 13.85932 6.40175 29.04863 -0.005068 0.013894 -0.174120 12.47346 8.80176 29.04867 0.000501 0.005037 -0.209812 5.54422 6.40162 29.04889 0.000519 0.012506 -0.173750 8.31625 1.60038 29.04861 0.015276 -0.005746 -0.213893 6.93031 4.00091 29.04885 0.008722 -0.000515 -0.174700 5.54447 1.60041 29.04863 0.007019 -0.004836 -0.174585 4.15837 4.00101 29.04826 -0.003835 0.002299 -0.194925 12.47318 7.20106 2.26695 -0.003168 -0.025258 0.135374 11.08768 4.80137 2.26687 0.015813 0.004210 0.127995 9.70166 7.20131 2.26759 0.003122 -0.008836 0.182203 2.77325 4.80023 2.26857 0.042204 -0.040622 0.247175 5.54377 0.00021 2.26683 -0.016497 -0.006173 0.130552 4.15783 2.40170 2.26822 -0.019282 0.039740 0.228628 2.77265 0.00024 2.26675 0.018331 0.001618 0.118466 1.38776 2.40132 2.26762 0.083744 0.039545 0.189665 8.31591 4.80149 2.26689 0.006045 0.009697 0.119159 6.93028 7.20133 2.26687 0.011946 -0.003695 0.126502 5.54295 4.80042 2.26830 -0.047498 -0.030999 0.205751 4.15818 7.20012 2.26748 -0.001847 -0.074718 0.156440 9.70190 2.39996 2.26680 0.021836 -0.024096 0.127168 8.31622 0.00056 2.26694 0.013323 0.007904 0.127373 6.92895 2.40106 2.26733 -0.061057 0.021679 0.149734 11.08720 0.00053 2.26688 0.002978 0.012309 0.114066 5.53438 3.19839 4.53395 0.007603 0.002747 0.044829 4.16035 5.58832 4.53992 0.003050 0.003265 0.051714 2.78549 3.20212 4.54754 -0.002300 -0.001337 0.047743 12.47414 5.59695 4.52179 0.001346 -0.003298 0.061589 6.93611 0.79652 4.51555 -0.000931 0.005831 0.058624 11.09191 7.99625 4.51977 0.006484 0.007205 0.050389 4.15965 0.79131 4.51926 0.000974 0.007707 0.062430 13.86451 7.99720 4.51482 0.001893 0.000535 0.057923 9.70329 5.59348 4.52328 0.000735 -0.009796 0.049210 8.32243 3.18939 4.50966 -0.008212 0.001456 0.061709 6.93441 5.60015 4.51619 -0.003464 -0.009211 0.062051 11.09254 3.19327 4.51520 -0.002241 -0.001607 0.061495 8.31644 7.99605 4.52127 -0.009081 0.006355 0.050499 1.38639 0.79751 4.51472 -0.000871 0.003027 0.056002 5.54260 8.00004 4.51275 -0.002706 -0.001614 0.058728 9.70423 0.79470 4.52624 0.001721 0.004501 0.048661 6.95824 3.98639 6.78323 -0.010306 0.007725 -0.003080 5.55735 1.56509 6.81260 -0.007363 0.017727 -0.003729 4.16071 3.98135 6.88256 0.008888 -0.004517 -0.128850 8.32373 1.58489 6.83312 -0.000341 0.004927 -0.014407 5.55991 6.40868 6.81132 -0.007162 -0.023745 0.004028 15.24902 8.79113 6.82644 0.003432 0.006776 -0.024018 13.85188 6.40485 6.81941 0.008432 -0.014027 -0.013489 12.47945 8.78771 6.82353 -0.003574 0.000184 -0.025389 2.76682 1.56628 6.81494 0.009951 0.017523 -0.005470 12.45534 3.99090 6.81919 0.018193 -0.002030 -0.014441 11.08993 1.58745 6.82581 -0.007038 -0.003762 -0.018008 9.70919 3.98804 6.82819 -0.007535 0.003452 -0.020727 9.70597 8.78244 6.82471 -0.004973 0.001193 -0.024827 8.32406 6.39106 6.83683 -0.006668 -0.007713 -0.001328 6.93351 8.78827 6.82298 0.002225 -0.002561 -0.026811 11.08766 6.39090 6.82729 -0.001313 -0.001724 -0.025302 7.21425 3.38016 9.61726 0.181740 -0.110957 -0.081996 7.21342 4.89383 9.24700 0.301162 0.310375 -0.504456 5.17789 4.13796 9.39317 -0.073488 0.026997 -0.091423 3.78325 4.89884 9.32168 -0.035838 0.023833 0.047907 6.76721 4.22985 9.81295 -0.674780 -0.140092 -1.469392 4.21841 4.04774 9.11732 -0.259687 -0.049336 0.031875 8.48136 4.47147 11.72729 -0.487393 0.485259 0.302833 6.43744 5.72239 12.52340 0.193448 0.491018 -0.430477 7.02934 4.54124 11.92586 0.823310 -1.024128 2.238958 ----------------------------------------------------------------------------------- total drift: 0.000374 0.000388 0.004471 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0129444599 eV energy without entropy= -455.0154212743 energy(sigma->0) = -455.01377006 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.797 2 0.376 0.217 7.203 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 0.216 7.206 7.798 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.216 7.206 7.798 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 0.216 7.206 7.798 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.216 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 7.842 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 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.840 28 0.366 0.276 7.202 7.844 29 0.368 0.277 7.197 7.842 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 7.842 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 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.378 0.223 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.616 0.352 2.118 66 1.151 0.637 0.352 2.140 67 1.141 0.720 0.337 2.198 68 1.168 0.623 0.350 2.141 69 0.148 0.645 0.000 0.793 70 0.147 0.640 0.000 0.787 71 0.154 0.623 0.000 0.778 72 0.155 0.623 0.000 0.778 73 0.526 0.689 0.112 1.327 -------------------------------------------------- tot 29.47 21.54 462.36 513.37 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 -0.000 -0.000 2 0.000 -0.000 -0.000 -0.000 3 0.000 -0.000 -0.000 -0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 -0.000 -0.000 7 0.000 -0.000 -0.000 -0.000 8 0.000 -0.000 -0.000 0.000 9 0.000 -0.000 -0.000 -0.000 10 0.000 -0.000 -0.000 -0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 -0.000 -0.000 13 0.000 -0.000 -0.000 -0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 0.000 -0.000 -0.000 -0.000 18 0.000 -0.000 -0.000 -0.000 19 0.000 -0.000 -0.000 -0.000 20 0.000 -0.000 -0.000 -0.000 21 0.000 -0.000 -0.000 -0.000 22 0.000 -0.000 -0.000 -0.000 23 0.000 -0.000 -0.000 -0.000 24 0.000 -0.000 -0.000 -0.000 25 0.000 -0.000 -0.000 -0.000 26 0.000 -0.000 -0.000 -0.000 27 0.000 -0.000 -0.000 -0.000 28 0.000 -0.000 -0.000 -0.000 29 0.000 -0.000 -0.000 -0.000 30 0.000 -0.000 -0.000 -0.000 31 0.000 -0.000 -0.000 -0.000 32 0.000 -0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 -0.000 -0.000 -0.000 -0.000 36 -0.000 -0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 -0.000 -0.000 -0.000 39 -0.000 -0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 -0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 -0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 0.000 0.000 67 -0.000 0.000 -0.000 -0.000 68 -0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 0.000 -0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 -0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6024.549 User time (sec): 4909.208 System time (sec): 1115.341 Elapsed time (sec): 6029.816 Maximum memory used (kb): 221460. Average memory used (kb): N/A Minor page faults: 154623 Major page faults: 0 Voluntary context switches: 3504