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 2024.10.16 07:04:24 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 6 2.77 3 2.77 32 2.78 23 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 12 2.77 15 2.77 14 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 20 2.77 30 2.77 10 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 17 2.77 21 2.77 18 2.77 23 2.77 1 2.78 3 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 35 2.78 10 2.78 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.78 3 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 2.78 16 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 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 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.79 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 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 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 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 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.18 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64 69 0.390 0.440 0.337- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.466 0.404- 72 0.284 0.595 0.430- 73 0.400 0.472 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666635010 0.666691560 0.999799500 0.416669350 0.916656290 0.999796750 0.416669610 0.666692320 0.999801210 0.166654000 0.916682150 0.999765460 0.916645810 0.416658880 0.999809430 0.916618780 0.166651870 0.999766170 0.666665050 0.416661650 0.999768140 0.166641350 0.166669500 0.999805450 0.916624640 0.916738120 0.999773400 0.916630120 0.666714480 0.999808120 0.666660480 0.916684480 0.999771250 0.166649490 0.666710030 0.999808360 0.666722710 0.166648440 0.999767230 0.416693400 0.416667640 0.999806970 0.416695860 0.166650940 0.999807600 0.166654140 0.416675870 0.999788790 0.750023840 0.749918490 0.078058420 0.750028200 0.500018710 0.078051410 0.500020860 0.749968500 0.078106220 0.000187240 0.499865270 0.078180840 0.499962950 0.999975480 0.078053280 0.249876280 0.250133960 0.078161120 0.250049850 0.999998510 0.078040690 0.000164130 0.250121710 0.078116820 0.499998240 0.500036970 0.078040150 0.250042250 0.749987470 0.078047240 0.249911240 0.499897210 0.078135740 0.000109690 0.749765370 0.078080410 0.750099910 0.249912820 0.078047470 0.750024400 0.000029610 0.078047840 0.499799830 0.250063760 0.078073760 0.999977620 0.000041810 0.078034030 0.332584350 0.333080730 0.156143110 0.084175590 0.582046830 0.156350240 0.084436940 0.333470280 0.156640430 0.833599050 0.582897440 0.155732130 0.584076840 0.082947390 0.155499880 0.584004160 0.832800010 0.155642330 0.333927010 0.082383850 0.155646520 0.834021450 0.832901560 0.155467820 0.583883890 0.582509330 0.155760260 0.584517920 0.332143820 0.155284060 0.333787320 0.583247510 0.155514920 0.834167080 0.332550730 0.155495500 0.333646250 0.832777420 0.155690490 0.083468000 0.083040420 0.155473790 0.083259260 0.833197880 0.155389320 0.833855810 0.082753880 0.155855140 0.419931470 0.415153910 0.233416410 0.419649960 0.163030870 0.234526060 0.167832630 0.414670380 0.236910490 0.668161720 0.165062710 0.235219230 0.167676660 0.667435670 0.234461780 0.917543820 0.915603450 0.234978520 0.915804700 0.667052000 0.234744680 0.667906710 0.915239360 0.234882190 0.167925320 0.163150460 0.234619210 0.915553680 0.415632910 0.234752890 0.917532890 0.165316520 0.234969620 0.667981290 0.415349820 0.235046690 0.418021550 0.914682880 0.234923560 0.417920020 0.665604580 0.235352320 0.167674700 0.915282160 0.234857160 0.667193140 0.665596390 0.235010340 0.475320820 0.352596080 0.330633050 0.396451000 0.510012600 0.318131600 0.251550640 0.431304650 0.323140320 0.085925040 0.511260350 0.320850660 0.389990060 0.440479940 0.337375380 0.168956810 0.422089290 0.313857860 0.531985480 0.465997320 0.404063060 0.283580290 0.595348890 0.430117870 0.399876550 0.472027290 0.411435210 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552 length of vectors 11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66663501 0.66669156 0.99979950 0.41666935 0.91665629 0.99979675 0.41666961 0.66669232 0.99980121 0.16665400 0.91668215 0.99976546 0.91664581 0.41665888 0.99980943 0.91661878 0.16665187 0.99976617 0.66666505 0.41666165 0.99976814 0.16664135 0.16666950 0.99980545 0.91662464 0.91673812 0.99977340 0.91663012 0.66671448 0.99980812 0.66666048 0.91668448 0.99977125 0.16664949 0.66671003 0.99980836 0.66672271 0.16664844 0.99976723 0.41669340 0.41666764 0.99980697 0.41669586 0.16665094 0.99980760 0.16665414 0.41667587 0.99978879 0.75002384 0.74991849 0.07805842 0.75002820 0.50001871 0.07805141 0.50002086 0.74996850 0.07810622 0.00018724 0.49986527 0.07818084 0.49996295 0.99997548 0.07805328 0.24987628 0.25013396 0.07816112 0.25004985 0.99999851 0.07804069 0.00016413 0.25012171 0.07811682 0.49999824 0.50003697 0.07804015 0.25004225 0.74998747 0.07804724 0.24991124 0.49989721 0.07813574 0.00010969 0.74976537 0.07808041 0.75009991 0.24991282 0.07804747 0.75002440 0.00002961 0.07804784 0.49979983 0.25006376 0.07807376 0.99997762 0.00004181 0.07803403 0.33258435 0.33308073 0.15614311 0.08417559 0.58204683 0.15635024 0.08443694 0.33347028 0.15664043 0.83359905 0.58289744 0.15573213 0.58407684 0.08294739 0.15549988 0.58400416 0.83280001 0.15564233 0.33392701 0.08238385 0.15564652 0.83402145 0.83290156 0.15546782 0.58388389 0.58250933 0.15576026 0.58451792 0.33214382 0.15528406 0.33378732 0.58324751 0.15551492 0.83416708 0.33255073 0.15549550 0.33364625 0.83277742 0.15569049 0.08346800 0.08304042 0.15547379 0.08325926 0.83319788 0.15538932 0.83385581 0.08275388 0.15585514 0.41993147 0.41515391 0.23341641 0.41964996 0.16303087 0.23452606 0.16783263 0.41467038 0.23691049 0.66816172 0.16506271 0.23521923 0.16767666 0.66743567 0.23446178 0.91754382 0.91560345 0.23497852 0.91580470 0.66705200 0.23474468 0.66790671 0.91523936 0.23488219 0.16792532 0.16315046 0.23461921 0.91555368 0.41563291 0.23475289 0.91753289 0.16531652 0.23496962 0.66798129 0.41534982 0.23504669 0.41802155 0.91468288 0.23492356 0.41792002 0.66560458 0.23535232 0.16767470 0.91528216 0.23485716 0.66719314 0.66559639 0.23501034 0.47532082 0.35259608 0.33063305 0.39645100 0.51001260 0.31813160 0.25155064 0.43130465 0.32314032 0.08592504 0.51126035 0.32085066 0.38999006 0.44047994 0.33737538 0.16895681 0.42208929 0.31385786 0.53198548 0.46599732 0.40406306 0.28358029 0.59534889 0.43011787 0.39987655 0.47202729 0.41143521 position of ions in cartesian coordinates (Angst): 11.08668702 6.40126371 29.04658499 9.70100973 8.80130933 29.04650510 8.31534984 6.40127101 29.04663467 6.92925790 8.80155763 29.04559605 12.47248810 4.00056567 29.04687348 11.08628706 1.60011410 29.04561667 9.70099177 4.00059227 29.04567391 2.77146002 1.60028338 29.04675785 15.24441765 8.80209502 29.04582672 13.85848486 6.40148378 29.04683542 12.47279266 8.80158000 29.04576426 5.54349995 6.40144105 29.04684240 8.31569531 1.60008117 29.04564747 6.92961429 4.00064978 29.04680201 5.54368648 1.60010517 29.04682032 4.15749964 4.00072880 29.04627384 12.47257497 7.20037017 2.26778522 11.08731637 4.80094817 2.26758156 9.70109415 7.20085034 2.26917393 2.77305404 4.79947491 2.27134182 11.08635330 9.60130162 2.26763589 4.15695843 2.40167048 2.27076890 8.31571942 9.60152274 2.26727012 1.38835689 2.40155287 2.26948188 8.31536043 4.80112349 2.26725443 6.92971146 7.20103248 2.26746042 5.54189612 4.79978158 2.27003155 4.15750296 7.19889998 2.26842408 9.70166191 2.39954720 2.26746710 8.31560966 0.00028430 2.26747785 6.92744669 2.40099646 2.26823089 11.08688365 0.00040144 2.26707663 5.53374580 3.19808697 4.53633365 4.15979385 5.58854420 4.54235128 2.78471973 3.20182725 4.55078199 12.47329212 5.59671137 4.52439369 6.93541623 0.79642244 4.51764627 11.09138094 7.99616015 4.52178478 4.15890612 0.79101159 4.52190651 13.86386057 7.99713519 4.51671485 9.70257365 5.59298491 4.52521094 8.32171439 3.18909119 4.51137618 6.93387005 5.60007258 4.51808322 11.09180534 3.19299816 4.51751902 8.31556260 7.99594325 4.52318395 1.38573179 0.79731567 4.51688829 5.54187788 7.99998031 4.51443423 9.70361798 0.79456444 4.52796743 6.95712316 3.98611565 6.78130924 5.55637062 1.56534694 6.81354725 4.15944810 3.98147302 6.88282069 8.32285905 1.58485573 6.83368551 5.55891063 6.40840831 6.81167976 15.24831852 8.79120045 6.82669230 13.85120454 6.40472449 6.81989869 12.47859853 8.78770462 6.82389369 2.76618765 1.56649519 6.81625348 12.45469235 3.99071478 6.82013721 11.08901926 1.58729269 6.82643374 9.70831272 3.98799669 6.82867281 9.70506193 8.78236156 6.82509558 8.32318318 6.39082704 6.83755210 6.93281352 8.78811557 6.82316650 11.08680393 6.39074840 6.82761675 7.22443314 3.38546433 9.60568693 7.22264194 4.89690487 9.24248968 5.17983255 4.14118758 9.38800506 3.78678851 4.90888519 9.32148492 6.76555932 4.22928446 9.80156786 4.21303813 4.05270596 9.11832723 8.48130266 4.47429053 11.73900568 6.44431312 5.71626443 12.49596071 7.05005100 4.53218751 11.95318441 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4221715E+04 (-0.2538616E+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] -14404.320388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003511 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866878 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -400335.36398411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29307308 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00086338 eigenvalues EBANDS = 2457.88071907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.71459440 eV energy without entropy = 4221.71373102 energy(sigma->0) = 4221.71430661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4326375E+04 (-0.3929264E+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] -14404.320388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003511 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866878 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -400335.36398411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29307308 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00233772 eigenvalues EBANDS = -1868.49085323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.66017900 eV energy without entropy = -104.65784128 energy(sigma->0) = -104.65939976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3216890E+03 (-0.3012399E+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] -14404.320388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003511 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866878 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -400335.36398411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29307308 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01077967 eigenvalues EBANDS = -2190.19293453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.34914290 eV energy without entropy = -426.35992258 energy(sigma->0) = -426.35273613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8521362E+01 (-0.8362929E+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] -14404.320388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003511 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866878 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -400335.36398411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29307308 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01514330 eigenvalues EBANDS = -2198.71865976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87050452 eV energy without entropy = -434.88564781 energy(sigma->0) = -434.87555228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2881718E+00 (-0.2874869E+00) number of electron 674.0000014 magnetization 69.8827891 augmentation part 188.3842379 magnetization 53.6219806 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14404.320388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10118E+02 rms(broyden)= 0.10118E+02 rms(prec ) = 0.10191E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866878 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -400335.36398411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29307308 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01518035 eigenvalues EBANDS = -2199.00686862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.15867632 eV energy without entropy = -435.17385667 energy(sigma->0) = -435.16373643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.4642945E+02 (-0.1071807E+02) number of electron 674.0000015 magnetization 67.0523998 augmentation part 199.4832233 magnetization 51.2549403 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.879384 electrons x Angstroem Tr[quadrupol] -14390.184487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022624 eV added-field ion interaction 15.929061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72926E+01 rms(broyden)= 0.72920E+01 rms(prec ) = 0.78293E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9050 0.9050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.55861799 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399487.05804890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.58435659 PAW double counting = 52202.02493790 -50494.21253400 entropy T*S EENTRO = 0.01052332 eigenvalues EBANDS = -2932.04040953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.72922613 eV energy without entropy = -388.73974945 energy(sigma->0) = -388.73273391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11434 total energy-change (2. order) :-0.4439929E+03 (-0.4783405E+02) number of electron 674.0000014 magnetization 65.5021864 augmentation part 180.9012341 magnetization 44.5892736 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.775071 electrons x Angstroem Tr[quadrupol] -14397.058169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.342860 eV added-field ion interaction -365.294004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15293E+02 rms(broyden)= 0.15293E+02 rms(prec ) = 0.20607E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6088 1.0700 0.1477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 987.01531548 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -400345.61635670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.91526983 PAW double counting = 56184.34433608 -54509.88477618 entropy T*S EENTRO = 0.01099791 eigenvalues EBANDS = -2094.91024976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -832.72213286 eV energy without entropy = -832.73313077 energy(sigma->0) = -832.72579883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10012 total energy-change (2. order) : 0.3334164E+03 (-0.1209753E+02) number of electron 674.0000015 magnetization 62.6959640 augmentation part 195.6122167 magnetization 50.4871444 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.360318 electrons x Angstroem Tr[quadrupol] -14405.582915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.162984 eV added-field ion interaction 106.135245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92417E+01 rms(broyden)= 0.92414E+01 rms(prec ) = 0.10394E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6310 1.4051 0.3303 0.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1459.62444103 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -400054.99207941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.59476976 PAW double counting = 58196.15730474 -56546.78482099 entropy T*S EENTRO = -0.01002665 eigenvalues EBANDS = -2499.29862176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.30570277 eV energy without entropy = -499.29567612 energy(sigma->0) = -499.30236056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) : 0.8436217E+02 (-0.6737983E+01) number of electron 674.0000015 magnetization 60.2629801 augmentation part 200.5597501 magnetization 48.4958711 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.199336 electrons x Angstroem Tr[quadrupol] -14382.573184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001162 eV added-field ion interaction -6.584484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56766E+01 rms(broyden)= 0.56765E+01 rms(prec ) = 0.74777E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7056 1.6729 0.6476 0.3808 0.1212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.06653408 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399420.47215707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14661063 PAW double counting = 60950.24262565 -59330.59209709 entropy T*S EENTRO = -0.00806006 eigenvalues EBANDS = -2911.73031836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.94353174 eV energy without entropy = -414.93547168 energy(sigma->0) = -414.94084505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10386 total energy-change (2. order) : 0.1360936E+02 (-0.4460889E+01) number of electron 674.0000015 magnetization 58.5254395 augmentation part 199.6169246 magnetization 44.4026367 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.740881 electrons x Angstroem Tr[quadrupol] -14413.462879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.219778 eV added-field ion interaction -66.003528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47473E+01 rms(broyden)= 0.47468E+01 rms(prec ) = 0.68190E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6850 1.8141 0.6467 0.4872 0.3517 0.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.42887448 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -400126.92086414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35748333 PAW double counting = 61378.64452451 -59751.09221527 entropy T*S EENTRO = -0.00509639 eigenvalues EBANDS = -2140.15020789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.33417088 eV energy without entropy = -401.32907449 energy(sigma->0) = -401.33247208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) : 0.1848428E+02 (-0.2370452E+01) number of electron 674.0000016 magnetization 56.8757860 augmentation part 199.3610856 magnetization 39.8976247 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.382220 electrons x Angstroem Tr[quadrupol] -14426.075727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.055893 eV added-field ion interaction -53.905558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41683E+01 rms(broyden)= 0.41680E+01 rms(prec ) = 0.50884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6611 2.0954 0.6737 0.4256 0.4256 0.1267 0.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.69072941 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -400392.68829166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.51621317 PAW double counting = 61897.33298087 -60271.28982291 entropy T*S EENTRO = -0.01601866 eigenvalues EBANDS = -1869.79901023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84988954 eV energy without entropy = -382.83387088 energy(sigma->0) = -382.84454998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9999 total energy-change (2. order) : 0.9919263E+01 (-0.7516067E+00) number of electron 674.0000016 magnetization 55.8140058 augmentation part 200.4430249 magnetization 39.3675286 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.512392 electrons x Angstroem Tr[quadrupol] -14417.348192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007681 eV added-field ion interaction -24.569240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26078E+01 rms(broyden)= 0.26070E+01 rms(prec ) = 0.32425E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6369 2.0834 0.5534 0.5534 0.4400 0.4400 0.1261 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.07525959 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -400185.01592381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19026353 PAW double counting = 62675.50423119 -61058.54722830 entropy T*S EENTRO = 0.00168994 eigenvalues EBANDS = -2085.54224920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.93062656 eV energy without entropy = -372.93231651 energy(sigma->0) = -372.93118988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) :-0.8994766E+00 (-0.3732789E+00) number of electron 674.0000015 magnetization 55.1118375 augmentation part 200.7934609 magnetization 39.2795311 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.042037 electrons x Angstroem Tr[quadrupol] -14410.837617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction -1.639404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21010E+01 rms(broyden)= 0.21010E+01 rms(prec ) = 0.25550E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6022 2.0798 0.5450 0.5450 0.4869 0.4869 0.1262 0.3214 0.2262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01272454 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -400026.79154474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.20772513 PAW double counting = 62607.03129764 -60990.39248297 entropy T*S EENTRO = -0.00215030 eigenvalues EBANDS = -2265.29900293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.83010313 eV energy without entropy = -373.82795283 energy(sigma->0) = -373.82938636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.3140731E+00 (-0.1330580E+00) number of electron 674.0000015 magnetization 53.6390520 augmentation part 200.8614516 magnetization 37.6197280 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.116161 electrons x Angstroem Tr[quadrupol] -14406.798237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction 3.837019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13268E+01 rms(broyden)= 0.13268E+01 rms(prec ) = 0.14735E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6308 2.0976 0.8043 0.8043 0.4601 0.4601 0.4735 0.1262 0.2528 0.1981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.48880426 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399945.88854763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.61233913 PAW double counting = 62575.66917864 -60958.84304584 entropy T*S EENTRO = -0.01170740 eigenvalues EBANDS = -2349.94638171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.51603005 eV energy without entropy = -373.50432265 energy(sigma->0) = -373.51212758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10441 total energy-change (2. order) :-0.4869779E+01 (-0.1470475E+00) number of electron 674.0000015 magnetization 51.3977504 augmentation part 201.0414174 magnetization 35.5629131 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.373419 electrons x Angstroem Tr[quadrupol] -14400.527206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004079 eV added-field ion interaction 12.334790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12222E+01 rms(broyden)= 0.12221E+01 rms(prec ) = 0.13391E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 2.0829 1.0263 1.0263 0.5236 0.5236 0.3570 0.3570 0.1262 0.2531 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.98289085 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399820.71013201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.91252316 PAW double counting = 62605.62024093 -60989.02656495 entropy T*S EENTRO = -0.00448672 eigenvalues EBANDS = -2484.56361069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.38580892 eV energy without entropy = -378.38132221 energy(sigma->0) = -378.38431335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10588 total energy-change (2. order) :-0.5403507E+01 (-0.1502090E+00) number of electron 674.0000015 magnetization 48.5209342 augmentation part 201.0284377 magnetization 33.1687695 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.745446 electrons x Angstroem Tr[quadrupol] -14396.820640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016257 eV added-field ion interaction 44.640748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12445E+01 rms(broyden)= 0.12445E+01 rms(prec ) = 0.14852E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6686 1.8582 1.2348 1.2348 0.6458 0.6458 0.4315 0.4315 0.1262 0.2749 0.2749 0.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.27667115 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399740.33238433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.76364412 PAW double counting = 62600.45017061 -60982.64505460 entropy T*S EENTRO = -0.01649814 eigenvalues EBANDS = -2600.68919487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.78931557 eV energy without entropy = -383.77281743 energy(sigma->0) = -383.78381619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11233 total energy-change (2. order) :-0.5504552E+01 (-0.2236057E+00) number of electron 674.0000015 magnetization 47.0930833 augmentation part 200.8224431 magnetization 32.3782851 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.998213 electrons x Angstroem Tr[quadrupol] -14395.973457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029151 eV added-field ion interaction 68.712493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10684E+01 rms(broyden)= 0.10680E+01 rms(prec ) = 0.11566E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6624 1.8515 1.8515 0.6547 0.6547 0.7012 0.7012 0.3642 0.3642 0.1262 0.2608 0.2253 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.33552207 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399724.68248909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.54870728 PAW double counting = 62534.93766986 -60914.42001165 entropy T*S EENTRO = -0.00015809 eigenvalues EBANDS = -2645.41643819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.29386731 eV energy without entropy = -389.29370922 energy(sigma->0) = -389.29381462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10171 total energy-change (2. order) :-0.7558132E+00 (-0.4453729E-01) number of electron 674.0000015 magnetization 46.1664993 augmentation part 200.7189537 magnetization 31.5602125 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 1.076494 electrons x Angstroem Tr[quadrupol] -14395.305173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033902 eV added-field ion interaction 51.618034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80249E+00 rms(broyden)= 0.80236E+00 rms(prec ) = 0.83992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6485 1.9097 1.9097 0.6434 0.6434 0.6912 0.6912 0.3833 0.3833 0.1262 0.3379 0.2584 0.2584 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.23631248 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399736.98162211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.03746893 PAW double counting = 62519.10150665 -60898.00872478 entropy T*S EENTRO = -0.00827623 eigenvalues EBANDS = -2616.82967590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.04968048 eV energy without entropy = -390.04140425 energy(sigma->0) = -390.04692174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10115 total energy-change (2. order) :-0.1599472E+01 (-0.1966463E-01) number of electron 674.0000015 magnetization 43.2047971 augmentation part 200.5060078 magnetization 29.0457376 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.012381 electrons x Angstroem Tr[quadrupol] -14396.110160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029984 eV added-field ion interaction 66.667209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67474E+00 rms(broyden)= 0.67419E+00 rms(prec ) = 0.72010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6639 2.0202 2.0202 0.7108 0.7108 0.6994 0.6994 0.4759 0.4759 0.4143 0.1262 0.2603 0.2603 0.2264 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.28940557 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399742.61336240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.47426566 PAW double counting = 62523.52087860 -60902.79598510 entropy T*S EENTRO = -0.00886276 eigenvalues EBANDS = -2625.91882214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.64915207 eV energy without entropy = -391.64028932 energy(sigma->0) = -391.64619782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11858 total energy-change (2. order) :-0.4469170E+01 (-0.8277977E-01) number of electron 674.0000015 magnetization 38.0904733 augmentation part 200.4866376 magnetization 24.9505812 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.045065 electrons x Angstroem Tr[quadrupol] -14395.105816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031951 eV added-field ion interaction 68.819466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67375E+00 rms(broyden)= 0.67370E+00 rms(prec ) = 0.76809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7265 2.2706 2.2706 0.9709 0.9709 0.7733 0.6012 0.6012 0.5434 0.3886 0.3886 0.1262 0.2960 0.2642 0.2379 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.43969522 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399728.37758836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.08859106 PAW double counting = 62527.79752988 -60907.25852033 entropy T*S EENTRO = -0.01302459 eigenvalues EBANDS = -2643.19833547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.11832210 eV energy without entropy = -396.10529751 energy(sigma->0) = -396.11398057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13098 total energy-change (2. order) :-0.4870044E+01 (-0.2020015E+00) number of electron 674.0000015 magnetization 34.7294641 augmentation part 200.3927047 magnetization 23.4724669 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.013329 electrons x Angstroem Tr[quadrupol] -14395.013472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030040 eV added-field ion interaction 60.682805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64697E+00 rms(broyden)= 0.64695E+00 rms(prec ) = 0.72760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7462 2.5104 2.5104 1.0875 1.0875 0.5971 0.5971 0.6459 0.6459 0.3999 0.3999 0.3753 0.1262 0.2631 0.2631 0.2357 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.30494464 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399737.93952394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.78204277 PAW double counting = 62423.83818326 -60802.48713166 entropy T*S EENTRO = -0.01459123 eigenvalues EBANDS = -2627.87562071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.98836637 eV energy without entropy = -400.97377514 energy(sigma->0) = -400.98350263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12339 total energy-change (2. order) :-0.2776311E+01 (-0.8270954E-01) number of electron 674.0000015 magnetization 28.7353380 augmentation part 200.2685566 magnetization 18.6448190 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.943682 electrons x Angstroem Tr[quadrupol] -14395.074965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026053 eV added-field ion interaction 48.065261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61303E+00 rms(broyden)= 0.61302E+00 rms(prec ) = 0.70550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8309 4.0642 2.2578 1.2789 1.2789 0.7033 0.7033 0.6282 0.6282 0.4680 0.4052 0.4052 0.1262 0.2717 0.2717 0.2357 0.1941 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.69138857 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399749.65092366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.85927446 PAW double counting = 62359.28405773 -60737.41662536 entropy T*S EENTRO = -0.01572260 eigenvalues EBANDS = -2604.91945664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.76467700 eV energy without entropy = -403.74895440 energy(sigma->0) = -403.75943614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13327 total energy-change (2. order) :-0.4387118E+01 (-0.2063853E+00) number of electron 674.0000015 magnetization 25.0091483 augmentation part 200.0580958 magnetization 17.2327026 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.741804 electrons x Angstroem Tr[quadrupol] -14396.374050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016098 eV added-field ion interaction 35.569607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70952E+00 rms(broyden)= 0.70951E+00 rms(prec ) = 0.86272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8401 4.5773 2.3041 1.3541 1.3541 0.6462 0.6462 0.6823 0.6823 0.4863 0.4029 0.4029 0.1262 0.2910 0.2910 0.2495 0.2438 0.1941 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.20568850 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399780.18826520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.91720952 PAW double counting = 62253.11142187 -60630.48230506 entropy T*S EENTRO = -0.02555798 eigenvalues EBANDS = -2564.09331668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.15179454 eV energy without entropy = -408.12623656 energy(sigma->0) = -408.14327521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12181 total energy-change (2. order) :-0.1789035E+01 (-0.7288330E-01) number of electron 674.0000015 magnetization 23.3904799 augmentation part 199.9437883 magnetization 17.2489127 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.620701 electrons x Angstroem Tr[quadrupol] -14399.146315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011271 eV added-field ion interaction 51.985978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65272E+00 rms(broyden)= 0.65272E+00 rms(prec ) = 0.78735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8048 4.6195 2.3191 1.3667 1.3667 0.6510 0.6510 0.6766 0.6766 0.4839 0.4030 0.4030 0.1262 0.2897 0.2897 0.2453 0.2453 0.1941 0.1854 0.0989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.62688691 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399811.45350869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.62907801 PAW double counting = 62176.73695102 -60553.68976248 entropy T*S EENTRO = -0.02111283 eigenvalues EBANDS = -2550.17269226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.94082983 eV energy without entropy = -409.91971700 energy(sigma->0) = -409.93379222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10975 total energy-change (2. order) :-0.8258429E+00 (-0.1387664E-01) number of electron 674.0000015 magnetization 23.2783514 augmentation part 199.9104951 magnetization 17.8920202 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.562226 electrons x Angstroem Tr[quadrupol] -14400.570412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009248 eV added-field ion interaction 57.153301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61231E+00 rms(broyden)= 0.61231E+00 rms(prec ) = 0.72461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7871 4.6080 2.3173 1.3610 1.3610 0.6534 0.6534 0.6775 0.6775 0.2896 0.4944 0.3990 0.3990 0.1262 0.3155 0.3155 0.2471 0.2471 0.2157 0.1942 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.79623407 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399827.73600189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.92093198 PAW double counting = 62142.27610455 -60519.13960656 entropy T*S EENTRO = -0.02021495 eigenvalues EBANDS = -2539.26745044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.76667274 eV energy without entropy = -410.74645780 energy(sigma->0) = -410.75993443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.1867867E+00 (-0.1300936E-02) number of electron 674.0000015 magnetization 23.5748171 augmentation part 199.9101806 magnetization 18.2502370 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.577814 electrons x Angstroem Tr[quadrupol] -14400.828139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009767 eV added-field ion interaction 63.909801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60173E+00 rms(broyden)= 0.60173E+00 rms(prec ) = 0.70653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7511 4.6084 2.3174 1.3610 1.3610 0.6537 0.6537 0.6771 0.6771 0.3062 0.4945 0.3990 0.3990 0.1262 0.3152 0.3152 0.2470 0.2470 0.2148 0.1942 0.1896 0.0156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.55221375 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399828.49157616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.72803993 PAW double counting = 62140.70205369 -60517.57142605 entropy T*S EENTRO = -0.02058841 eigenvalues EBANDS = -2545.25550670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.95345946 eV energy without entropy = -410.93287105 energy(sigma->0) = -410.94659665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10268 total energy-change (2. order) : 0.2661209E-01 (-0.3314991E-03) number of electron 674.0000015 magnetization 23.9923520 augmentation part 199.9063732 magnetization 18.5171423 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.600649 electrons x Angstroem Tr[quadrupol] -14400.999889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010555 eV added-field ion interaction 68.227656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56131E+00 rms(broyden)= 0.56131E+00 rms(prec ) = 0.64135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7905 4.5699 2.2958 1.2145 1.3585 1.3585 0.6630 0.6630 0.6819 0.6819 0.3999 0.3999 0.4576 0.4115 0.4115 0.1262 0.2980 0.2980 0.2483 0.2483 0.2247 0.1941 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.86928119 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399829.90141289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71836083 PAW double counting = 62145.31665547 -60522.16441726 entropy T*S EENTRO = -0.02294098 eigenvalues EBANDS = -2548.14570423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.92684737 eV energy without entropy = -410.90390639 energy(sigma->0) = -410.91920037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10575 total energy-change (2. order) :-0.7509223E-01 (-0.4324696E-03) number of electron 674.0000015 magnetization 25.8910117 augmentation part 199.9077674 magnetization 20.1984480 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.625404 electrons x Angstroem Tr[quadrupol] -14401.121118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011443 eV added-field ion interaction 72.905471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53399E+00 rms(broyden)= 0.53399E+00 rms(prec ) = 0.59790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8553 4.5441 2.9852 2.2437 1.3440 1.3440 0.6846 0.6846 0.7277 0.7277 0.5239 0.5239 0.4041 0.4041 0.4173 0.1262 0.3298 0.3298 0.2562 0.2562 0.2344 0.1940 0.2014 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.54620862 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399830.07807593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.61364109 PAW double counting = 62154.00220770 -60530.87230970 entropy T*S EENTRO = -0.02464828 eigenvalues EBANDS = -2552.59229360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.00193960 eV energy without entropy = -410.97729132 energy(sigma->0) = -410.99372351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14460 total energy-change (2. order) : 0.4251451E+00 (-0.6734396E-02) number of electron 674.0000015 magnetization 29.9074088 augmentation part 199.9256458 magnetization 23.1623171 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.704877 electrons x Angstroem Tr[quadrupol] -14400.921650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014536 eV added-field ion interaction 84.273072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48662E+00 rms(broyden)= 0.48661E+00 rms(prec ) = 0.52948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 6.2008 5.8016 2.2774 1.4163 1.4163 0.8722 0.8722 0.6441 0.6441 0.6977 0.5495 0.5495 0.3959 0.3959 0.3898 0.3898 0.1262 0.2731 0.2731 0.2381 0.2431 0.1941 0.1873 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.91071650 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399824.53560774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.98226359 PAW double counting = 62188.87778243 -60565.85402836 entropy T*S EENTRO = -0.02601715 eigenvalues EBANDS = -2569.33523428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.57679453 eV energy without entropy = -410.55077738 energy(sigma->0) = -410.56812215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17218 total energy-change (2. order) : 0.3169227E+00 (-0.2486139E-01) number of electron 674.0000015 magnetization 33.6549384 augmentation part 199.9301685 magnetization 24.8081377 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.783692 electrons x Angstroem Tr[quadrupol] -14400.599707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017968 eV added-field ion interaction 93.695927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50694E+00 rms(broyden)= 0.50693E+00 rms(prec ) = 0.51648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1103 8.2762 5.8212 2.2926 1.4408 1.4408 0.9102 0.9102 0.6516 0.6516 0.6477 0.5586 0.5586 0.4008 0.4008 0.4234 0.4234 0.1262 0.2741 0.2741 0.2595 0.2361 0.2259 0.1941 0.1873 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.33013938 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399829.17161980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.80979862 PAW double counting = 62218.92695191 -60595.81294626 entropy T*S EENTRO = -0.01163247 eigenvalues EBANDS = -2574.73389374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.25987187 eV energy without entropy = -410.24823940 energy(sigma->0) = -410.25599438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15782 total energy-change (2. order) : 0.4298639E+00 (-0.1028871E-01) number of electron 674.0000015 magnetization 25.8351377 augmentation part 199.9275099 magnetization 15.9711101 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.849994 electrons x Angstroem Tr[quadrupol] -14400.184993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021137 eV added-field ion interaction 101.622852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62365E+00 rms(broyden)= 0.62364E+00 rms(prec ) = 0.63860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 7.0524 3.8888 2.2496 1.4608 1.4608 0.9389 0.8717 0.8717 0.6425 0.6425 0.7156 0.5348 0.5348 0.4015 0.4015 0.4385 0.4385 0.1262 0.3018 0.2693 0.2693 0.2381 0.2381 0.1941 0.1873 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1455.25389548 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399827.31981367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.57307583 PAW double counting = 62256.36442548 -60633.33541566 entropy T*S EENTRO = -0.01204920 eigenvalues EBANDS = -2584.75745667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83000793 eV energy without entropy = -409.81795872 energy(sigma->0) = -409.82599153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17045 total energy-change (2. order) :-0.1519003E+01 (-0.4679377E-01) number of electron 674.0000015 magnetization 19.9310739 augmentation part 199.8946367 magnetization 12.6309640 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.655477 electrons x Angstroem Tr[quadrupol] -14401.839096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012570 eV added-field ion interaction 78.366942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53404E+00 rms(broyden)= 0.53403E+00 rms(prec ) = 0.55037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0305 8.8099 2.4415 2.4415 2.2097 1.5171 1.5171 0.8940 0.8940 0.6480 0.6480 0.6162 0.6162 0.5380 0.5380 0.3995 0.3995 0.4169 0.3419 0.1262 0.2710 0.2710 0.2402 0.2402 0.2355 0.1941 0.1873 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.00655313 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399852.32701158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.83319316 PAW double counting = 62170.35173187 -60547.12587824 entropy T*S EENTRO = -0.02111977 eigenvalues EBANDS = -2536.46980948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.34901044 eV energy without entropy = -411.32789066 energy(sigma->0) = -411.34197051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17150 total energy-change (2. order) :-0.1136724E+01 (-0.4389277E-01) number of electron 674.0000015 magnetization 11.2225075 augmentation part 199.8353698 magnetization 6.8412381 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.451052 electrons x Angstroem Tr[quadrupol] -14403.740602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005952 eV added-field ion interaction 52.580654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62905E+00 rms(broyden)= 0.62903E+00 rms(prec ) = 0.64769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1386 11.5763 2.8304 2.8304 2.1854 1.5691 1.5691 0.9480 0.9480 0.6546 0.6546 0.6446 0.6446 0.5250 0.5250 0.3990 0.3990 0.3989 0.3989 0.1262 0.3046 0.2706 0.2706 0.2386 0.2386 0.1941 0.1871 0.1704 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.22688238 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399884.58545399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.77021315 PAW double counting = 62120.55622662 -60497.41766164 entropy T*S EENTRO = -0.02418452 eigenvalues EBANDS = -2478.41508685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.48573435 eV energy without entropy = -412.46154984 energy(sigma->0) = -412.47767285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17365 total energy-change (2. order) :-0.1530042E+01 (-0.4691254E-01) number of electron 674.0000015 magnetization 5.2844974 augmentation part 199.8160438 magnetization 3.5398539 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.141870 electrons x Angstroem Tr[quadrupol] -14406.766857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000589 eV added-field ion interaction 15.268469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52877E+00 rms(broyden)= 0.52876E+00 rms(prec ) = 0.56278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 13.7654 2.9029 2.9029 2.1655 1.5745 1.5745 0.9641 0.9641 0.6611 0.6611 0.6273 0.6273 0.5403 0.4709 0.4709 0.4001 0.4001 0.3892 0.1262 0.3429 0.2817 0.2723 0.2723 0.2388 0.2388 0.1941 0.1874 0.1708 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.92006004 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399927.59433306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31992190 PAW double counting = 62055.30813675 -60432.27127558 entropy T*S EENTRO = 0.01331104 eigenvalues EBANDS = -2398.11492807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01577649 eV energy without entropy = -414.02908753 energy(sigma->0) = -414.02021350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16126 total energy-change (2. order) :-0.1073738E+01 (-0.1788058E-01) number of electron 674.0000015 magnetization 4.5562313 augmentation part 199.8487864 magnetization 3.6658065 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.048220 electrons x Angstroem Tr[quadrupol] -14408.283158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -4.901792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37147E+00 rms(broyden)= 0.37146E+00 rms(prec ) = 0.39425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1739 14.1546 2.8807 2.8807 2.1437 1.5708 1.5708 0.9534 0.9534 0.6765 0.6765 0.6185 0.6185 0.5766 0.4184 0.4184 0.4001 0.4001 0.4229 0.3588 0.3588 0.1262 0.2926 0.2709 0.2709 0.2383 0.2383 0.1941 0.1873 0.1701 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.75032042 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399940.51337776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15444869 PAW double counting = 62014.24299637 -60391.35234418 entropy T*S EENTRO = 0.00846900 eigenvalues EBANDS = -2364.78335704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08951401 eV energy without entropy = -415.09798301 energy(sigma->0) = -415.09233701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12773 total energy-change (2. order) :-0.2092749E+00 (-0.1559980E-02) number of electron 674.0000015 magnetization 4.4322507 augmentation part 199.8701105 magnetization 3.6845500 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.182666 electrons x Angstroem Tr[quadrupol] -14408.618154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000976 eV added-field ion interaction -10.938910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31530E+00 rms(broyden)= 0.31530E+00 rms(prec ) = 0.32491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1965 14.9541 2.9051 2.9051 2.0972 1.5817 1.5817 1.0075 1.0075 0.7526 0.7526 0.6061 0.6061 0.5346 0.5346 0.5725 0.5725 0.3988 0.3988 0.4302 0.4302 0.1262 0.3256 0.2713 0.2713 0.2644 0.2388 0.2388 0.1941 0.1873 0.1703 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.71229408 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399935.37614051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86764620 PAW double counting = 62025.05671772 -60402.39663279 entropy T*S EENTRO = 0.00725633 eigenvalues EBANDS = -2363.57326048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.29878895 eV energy without entropy = -415.30604528 energy(sigma->0) = -415.30120773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13413 total energy-change (2. order) :-0.2691385E+00 (-0.2350792E-02) number of electron 674.0000015 magnetization 4.0120158 augmentation part 199.9118274 magnetization 3.3547183 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.182582 electrons x Angstroem Tr[quadrupol] -14408.885013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000975 eV added-field ion interaction -7.120544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31264E+00 rms(broyden)= 0.31264E+00 rms(prec ) = 0.33722E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2472 16.6447 2.8605 2.8605 1.8079 1.8079 1.7745 1.2802 1.2802 0.8300 0.8300 0.6437 0.6437 0.6110 0.6110 0.4939 0.4939 0.4830 0.3993 0.3993 0.4131 0.3603 0.1262 0.2911 0.2709 0.2709 0.2385 0.2385 0.1941 0.2206 0.1873 0.1702 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.53066094 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399928.37584424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51462526 PAW double counting = 62054.68344021 -60432.44203003 entropy T*S EENTRO = 0.00639622 eigenvalues EBANDS = -2373.88850628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56792744 eV energy without entropy = -415.57432366 energy(sigma->0) = -415.57005951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14950 total energy-change (2. order) :-0.3062768E+00 (-0.4431602E-02) number of electron 674.0000015 magnetization 3.9654296 augmentation part 199.9843719 magnetization 3.4283144 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.128917 electrons x Angstroem Tr[quadrupol] -14409.321848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000486 eV added-field ion interaction -8.104763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36585E+00 rms(broyden)= 0.36584E+00 rms(prec ) = 0.45814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 17.5898 2.8661 2.8661 2.1505 2.1505 1.4324 1.2977 1.2977 0.9003 0.9003 0.6509 0.6509 0.6005 0.6005 0.4831 0.4831 0.5297 0.3999 0.3999 0.4015 0.3794 0.1262 0.3015 0.2702 0.2702 0.2578 0.2384 0.2384 0.1941 0.1873 0.1704 0.1794 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.54693082 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399916.83092091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08660932 PAW double counting = 62098.22622298 -60476.69995125 entropy T*S EENTRO = 0.00530973 eigenvalues EBANDS = -2383.61173537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87420419 eV energy without entropy = -415.87951391 energy(sigma->0) = -415.87597410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13662 total energy-change (2. order) : 0.1005239E+00 (-0.2638332E-02) number of electron 674.0000015 magnetization 4.0876449 augmentation part 200.0373307 magnetization 3.5474574 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.142231 electrons x Angstroem Tr[quadrupol] -14409.152093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000592 eV added-field ion interaction -5.971253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27783E+00 rms(broyden)= 0.27783E+00 rms(prec ) = 0.35640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 18.3444 2.9350 2.9350 2.2104 2.2104 1.3777 1.2989 1.2989 1.0143 1.0143 0.6675 0.6675 0.6071 0.6071 0.5877 0.4806 0.4806 0.3996 0.3996 0.4448 0.4448 0.3672 0.1262 0.3206 0.2714 0.2714 0.2537 0.2386 0.2386 0.1941 0.1873 0.1753 0.1703 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.68033567 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399901.36020878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.97161026 PAW double counting = 62135.41174713 -60514.51304687 entropy T*S EENTRO = 0.00459302 eigenvalues EBANDS = -2400.37204117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77368026 eV energy without entropy = -415.77827328 energy(sigma->0) = -415.77521126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12852 total energy-change (2. order) :-0.2558675E+00 (-0.1665461E-02) number of electron 674.0000015 magnetization 2.7061201 augmentation part 200.0648370 magnetization 2.1133799 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.121087 electrons x Angstroem Tr[quadrupol] -14408.492155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000429 eV added-field ion interaction -3.999746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22017E+00 rms(broyden)= 0.22017E+00 rms(prec ) = 0.26787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2993 19.8441 2.7648 2.7648 2.2029 2.2029 1.3976 1.3976 1.4212 1.1216 1.1216 0.6753 0.6753 0.6241 0.6241 0.5940 0.4885 0.4885 0.4825 0.4825 0.3995 0.3995 0.3639 0.3639 0.1262 0.2943 0.2707 0.2707 0.2449 0.2384 0.2384 0.1941 0.1873 0.1750 0.1702 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.65200509 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399883.24635622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54556158 PAW double counting = 62143.69274791 -60523.03187322 entropy T*S EENTRO = 0.00459398 eigenvalues EBANDS = -2420.04955733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02954772 eV energy without entropy = -416.03414170 energy(sigma->0) = -416.03107905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12460 total energy-change (2. order) :-0.2562634E+00 (-0.1467984E-02) number of electron 674.0000015 magnetization 1.7525896 augmentation part 200.0936355 magnetization 1.4028754 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.114664 electrons x Angstroem Tr[quadrupol] -14408.250272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -6.524477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17263E+00 rms(broyden)= 0.17263E+00 rms(prec ) = 0.21075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 20.7877 2.5938 2.5938 2.0841 2.0841 1.6575 1.6575 1.5772 1.1139 1.1139 0.7016 0.7016 0.6374 0.6374 0.5908 0.5908 0.4919 0.4919 0.5544 0.3999 0.3999 0.4148 0.1262 0.3607 0.3207 0.2878 0.2719 0.2719 0.2388 0.2401 0.2401 0.1941 0.1873 0.1750 0.1702 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.12731889 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399864.32159891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12413219 PAW double counting = 62119.47907953 -60498.80157848 entropy T*S EENTRO = 0.00341754 eigenvalues EBANDS = -2436.29991239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28581113 eV energy without entropy = -416.28922867 energy(sigma->0) = -416.28695031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11609 total energy-change (2. order) :-0.1696740E+00 (-0.8657750E-03) number of electron 674.0000015 magnetization 1.5603375 augmentation part 200.1135039 magnetization 1.3998615 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.072435 electrons x Angstroem Tr[quadrupol] -14407.722059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -4.769997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14550E+00 rms(broyden)= 0.14550E+00 rms(prec ) = 0.17882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 20.9669 2.5426 2.5426 2.1392 2.1392 1.7862 1.7862 1.5557 1.0817 1.0817 0.7804 0.7804 0.6430 0.6430 0.6041 0.6041 0.4849 0.4849 0.5474 0.4000 0.4000 0.4208 0.3667 0.3667 0.1262 0.3213 0.2711 0.2711 0.2758 0.2427 0.2389 0.2389 0.1941 0.1873 0.1750 0.1702 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.88203002 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399844.78915674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83735148 PAW double counting = 62107.71159126 -60487.02907952 entropy T*S EENTRO = 0.00340277 eigenvalues EBANDS = -2457.47495489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45548511 eV energy without entropy = -416.45888788 energy(sigma->0) = -416.45661937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11565 total energy-change (2. order) :-0.1552014E+00 (-0.7297160E-03) number of electron 674.0000015 magnetization 1.4354621 augmentation part 200.1353773 magnetization 1.3050358 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.012247 electrons x Angstroem Tr[quadrupol] -14406.764773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.843026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10353E+00 rms(broyden)= 0.10352E+00 rms(prec ) = 0.12188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 21.2635 2.4838 2.4838 2.4982 2.4982 1.8318 1.8318 1.4251 1.0494 1.0494 0.9535 0.9535 0.6621 0.6621 0.6241 0.6241 0.5886 0.4860 0.4860 0.3997 0.3997 0.4535 0.4535 0.3723 0.1262 0.3337 0.2959 0.2713 0.2713 0.2510 0.2379 0.2379 0.2357 0.1941 0.1873 0.1750 0.1702 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80915010 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399819.33586693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56131156 PAW double counting = 62113.24660812 -60492.66718729 entropy T*S EENTRO = 0.00241433 eigenvalues EBANDS = -2486.63044688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61068650 eV energy without entropy = -416.61310083 energy(sigma->0) = -416.61149128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11703 total energy-change (2. order) :-0.1777848E+00 (-0.7025412E-03) number of electron 674.0000015 magnetization 1.1742470 augmentation part 200.1521091 magnetization 1.0596246 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.047005 electrons x Angstroem Tr[quadrupol] -14405.732261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 3.095335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79779E-01 rms(broyden)= 0.79777E-01 rms(prec ) = 0.85828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 21.7418 2.8165 2.8165 2.4822 2.4822 1.8886 1.8886 1.2843 1.0895 1.0895 1.0474 1.0474 0.6613 0.6613 0.6341 0.6341 0.6374 0.4877 0.4877 0.4666 0.4666 0.3998 0.3998 0.3546 0.3546 0.1262 0.3058 0.2715 0.2715 0.2705 0.2375 0.2399 0.2399 0.1941 0.1873 0.1702 0.1750 0.1658 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.74745030 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399793.26864678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27227550 PAW double counting = 62119.72324459 -60499.23397152 entropy T*S EENTRO = 0.00263031 eigenvalues EBANDS = -2516.43478419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78847131 eV energy without entropy = -416.79110162 energy(sigma->0) = -416.78934808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11750 total energy-change (2. order) :-0.1551661E+00 (-0.7013871E-03) number of electron 674.0000015 magnetization 0.9303766 augmentation part 200.1691073 magnetization 0.8552717 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.115923 electrons x Angstroem Tr[quadrupol] -14404.545036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction 6.941982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54653E-01 rms(broyden)= 0.54650E-01 rms(prec ) = 0.56542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 22.1219 2.9839 2.9839 2.4934 2.4934 1.8525 1.8525 1.3309 1.1029 1.1029 1.0905 1.0905 0.6560 0.6560 0.6456 0.6456 0.6117 0.4875 0.4875 0.5140 0.5140 0.3999 0.3999 0.4060 0.3616 0.3616 0.1262 0.3026 0.2714 0.2714 0.2604 0.2389 0.2403 0.2403 0.1941 0.1873 0.1750 0.1658 0.1702 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.59376884 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399764.66470605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00061326 PAW double counting = 62124.53172028 -60504.11478341 entropy T*S EENTRO = 0.00208489 eigenvalues EBANDS = -2548.69566571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94363741 eV energy without entropy = -416.94572230 energy(sigma->0) = -416.94433238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10814 total energy-change (2. order) :-0.6462866E-01 (-0.2935146E-03) number of electron 674.0000015 magnetization 0.6589532 augmentation part 200.1777832 magnetization 0.6169043 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.165225 electrons x Angstroem Tr[quadrupol] -14403.736423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000799 eV added-field ion interaction 8.908496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45303E-01 rms(broyden)= 0.45302E-01 rms(prec ) = 0.46881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 22.4115 3.2602 3.2602 2.5093 2.5093 2.3633 1.4738 1.4738 1.1133 1.1133 1.0621 1.0621 0.7803 0.7803 0.6554 0.6554 0.6286 0.6286 0.4872 0.4872 0.4904 0.4904 0.3998 0.3998 0.3764 0.3764 0.1262 0.3191 0.2945 0.2713 0.2713 0.2564 0.2378 0.2397 0.2397 0.1941 0.1873 0.1750 0.1702 0.1658 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.55987739 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399746.83606739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86944333 PAW double counting = 62124.89457769 -60504.48192169 entropy T*S EENTRO = 0.00201851 eigenvalues EBANDS = -2568.41952440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00826607 eV energy without entropy = -417.01028458 energy(sigma->0) = -417.00893891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11703 total energy-change (2. order) :-0.5365969E-01 (-0.5482898E-03) number of electron 674.0000015 magnetization 0.6334513 augmentation part 200.1882642 magnetization 0.6099349 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.241870 electrons x Angstroem Tr[quadrupol] -14402.281194 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001711 eV added-field ion interaction 7.989451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48887E-01 rms(broyden)= 0.48885E-01 rms(prec ) = 0.57825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 22.3946 4.2322 2.7070 2.7070 2.5125 2.5125 1.6161 1.6161 1.1351 1.1351 1.0099 1.0099 0.9478 0.7794 0.6578 0.6578 0.6313 0.6313 0.4874 0.4874 0.5346 0.5346 0.3998 0.3998 0.4349 0.1262 0.3595 0.3595 0.3097 0.2887 0.2712 0.2712 0.2512 0.2397 0.2397 0.2379 0.1941 0.1873 0.1750 0.1702 0.1658 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.63991960 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399720.68633199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72755483 PAW double counting = 62125.96420329 -60505.55059834 entropy T*S EENTRO = 0.00209525 eigenvalues EBANDS = -2593.56209889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06192576 eV energy without entropy = -417.06402101 energy(sigma->0) = -417.06262418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11680 total energy-change (2. order) :-0.5011803E-01 (-0.4963312E-03) number of electron 674.0000015 magnetization 0.5740428 augmentation part 200.1932275 magnetization 0.5251275 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.286408 electrons x Angstroem Tr[quadrupol] -14401.131132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002400 eV added-field ion interaction 7.751575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42568E-01 rms(broyden)= 0.42567E-01 rms(prec ) = 0.50509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 22.2240 5.6721 2.5124 2.5124 2.6814 2.6814 1.8278 1.8278 1.1294 1.1294 1.0979 1.0979 1.0789 0.7358 0.7358 0.6558 0.6558 0.6364 0.6364 0.4871 0.4871 0.5019 0.5019 0.3998 0.3998 0.3839 0.3839 0.1262 0.3336 0.3038 0.2715 0.2715 0.2778 0.2493 0.2379 0.2397 0.2397 0.1941 0.1873 0.1750 0.1702 0.1658 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.40135498 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399700.00901132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61589441 PAW double counting = 62131.25217251 -60510.86383758 entropy T*S EENTRO = 0.00171534 eigenvalues EBANDS = -2613.91366264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11204379 eV energy without entropy = -417.11375913 energy(sigma->0) = -417.11261557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11937 total energy-change (2. order) :-0.6298530E-01 (-0.6444708E-03) number of electron 674.0000015 magnetization 0.1874376 augmentation part 200.1916614 magnetization 0.1307481 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.299484 electrons x Angstroem Tr[quadrupol] -14400.281149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002624 eV added-field ion interaction 7.211907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34758E-01 rms(broyden)= 0.34758E-01 rms(prec ) = 0.38969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 22.4154 6.7828 2.8242 2.8242 2.5144 2.5144 1.8278 1.8278 1.2527 1.1167 1.1167 1.1308 1.1308 0.7650 0.7650 0.6556 0.6556 0.6335 0.6335 0.4871 0.4871 0.5189 0.5189 0.3998 0.3998 0.4622 0.3735 0.3735 0.1262 0.3279 0.3027 0.2714 0.2714 0.2756 0.2489 0.2396 0.2396 0.2378 0.1941 0.1873 0.1750 0.1702 0.1658 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.86146359 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399686.12002003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52555266 PAW double counting = 62137.61778948 -60517.25334367 entropy T*S EENTRO = 0.00186901 eigenvalues EBANDS = -2627.21167064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17502909 eV energy without entropy = -417.17689811 energy(sigma->0) = -417.17565210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11501 total energy-change (2. order) :-0.6076954E-01 (-0.3705334E-03) number of electron 674.0000015 magnetization -0.1762421 augmentation part 200.1903145 magnetization -0.1593620 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.288439 electrons x Angstroem Tr[quadrupol] -14400.569834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002434 eV added-field ion interaction 19.854846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28301E-01 rms(broyden)= 0.28300E-01 rms(prec ) = 0.29481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 22.6718 5.9529 2.8909 2.4520 2.4520 2.0645 1.5987 1.5987 0.9505 0.9505 0.8957 0.8957 0.6658 0.6658 0.5338 0.5338 0.6087 0.6087 0.4837 0.4837 0.4447 0.4447 0.1267 0.3607 0.3607 0.3631 0.3283 0.1648 0.1648 0.1666 0.1761 0.1870 0.1956 0.2972 0.2835 0.2729 0.2383 0.2383 0.2450 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.50459210 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399681.13731290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46017705 PAW double counting = 62135.41661368 -60515.03284387 entropy T*S EENTRO = 0.00194429 eigenvalues EBANDS = -2644.85229947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23579863 eV energy without entropy = -417.23774292 energy(sigma->0) = -417.23644673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11971 total energy-change (2. order) :-0.2823259E-01 (-0.3995717E-03) number of electron 674.0000015 magnetization -0.0537515 augmentation part 200.1806975 magnetization 0.0415747 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.244926 electrons x Angstroem Tr[quadrupol] -14400.636461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001755 eV added-field ion interaction 11.744225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27617E-01 rms(broyden)= 0.27615E-01 rms(prec ) = 0.28440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 22.5445 6.3034 2.9135 2.4528 2.4528 2.0559 1.5598 1.5598 0.9545 0.9545 1.0184 1.0184 0.6768 0.6768 0.5603 0.5603 0.6097 0.5793 0.5793 0.4542 0.4542 0.4250 0.4250 0.1195 0.3643 0.3643 0.3497 0.1659 0.1659 0.1666 0.1761 0.1871 0.1952 0.3029 0.3029 0.2826 0.2737 0.2390 0.2390 0.2456 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.39465034 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399691.24288730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48588163 PAW double counting = 62129.73559705 -60509.28886820 entropy T*S EENTRO = 0.00229880 eigenvalues EBANDS = -2626.75403403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26403122 eV energy without entropy = -417.26633001 energy(sigma->0) = -417.26479748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.2741309E-01 (-0.1390483E-03) number of electron 674.0000015 magnetization 0.0186940 augmentation part 200.1749216 magnetization 0.0836362 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.239387 electrons x Angstroem Tr[quadrupol] -14400.805506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001677 eV added-field ion interaction 19.335284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25202E-01 rms(broyden)= 0.25201E-01 rms(prec ) = 0.31997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 22.4847 7.5846 2.9416 2.4551 2.4551 1.8599 1.8599 1.5558 1.5558 0.9655 0.9655 0.9919 0.7078 0.7078 0.6497 0.6497 0.6473 0.5555 0.5555 0.4900 0.4900 0.4517 0.4517 0.1194 0.3647 0.3647 0.3755 0.3438 0.1658 0.1658 0.1666 0.1761 0.1870 0.1952 0.3064 0.2864 0.2783 0.2388 0.2388 0.2448 0.2487 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.98578757 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399689.27911149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47354139 PAW double counting = 62134.56260110 -60514.11857988 entropy T*S EENTRO = 0.00216450 eigenvalues EBANDS = -2636.32117798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29144431 eV energy without entropy = -417.29360881 energy(sigma->0) = -417.29216581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11796 total energy-change (2. order) :-0.4545569E-01 (-0.2325902E-03) number of electron 674.0000015 magnetization -0.0891094 augmentation part 200.1674490 magnetization -0.0505177 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.237138 electrons x Angstroem Tr[quadrupol] -14400.319261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001645 eV added-field ion interaction 12.785870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23930E-01 rms(broyden)= 0.23929E-01 rms(prec ) = 0.33377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 22.6460 8.5675 2.9657 2.4580 2.4580 2.0885 2.0885 1.4207 1.4207 1.1587 0.9560 0.9560 0.7530 0.7530 0.6748 0.6748 0.4924 0.4924 0.5993 0.5188 0.5188 0.4696 0.4618 0.4618 0.1179 0.3622 0.3622 0.3650 0.3299 0.1660 0.1660 0.1666 0.1761 0.1871 0.1952 0.3010 0.2850 0.2753 0.2595 0.2393 0.2393 0.2444 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.43640538 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399687.94439751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44875600 PAW double counting = 62136.97199365 -60516.50647490 entropy T*S EENTRO = 0.00203971 eigenvalues EBANDS = -2631.14855284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33690000 eV energy without entropy = -417.33893971 energy(sigma->0) = -417.33757991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10843 total energy-change (2. order) :-0.3496779E-01 (-0.5480828E-04) number of electron 674.0000015 magnetization -0.1312468 augmentation part 200.1683224 magnetization -0.0784130 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.226267 electrons x Angstroem Tr[quadrupol] -14400.598425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001498 eV added-field ion interaction 18.275565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23152E-01 rms(broyden)= 0.23152E-01 rms(prec ) = 0.33883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 22.6447 9.3832 3.0114 2.4442 2.4442 2.1773 2.1773 1.3789 1.3789 1.3330 0.9466 0.9466 0.8760 0.8760 0.6679 0.6679 0.6169 0.6169 0.4953 0.4953 0.5113 0.5113 0.4406 0.4406 0.1128 0.4417 0.3676 0.3676 0.3515 0.1664 0.1664 0.1667 0.1761 0.1871 0.1952 0.3163 0.3000 0.2848 0.2737 0.2393 0.2393 0.2468 0.2468 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.92624782 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399687.83436532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41840139 PAW double counting = 62133.75639167 -60513.27124900 entropy T*S EENTRO = 0.00208721 eigenvalues EBANDS = -2636.77271205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37186779 eV energy without entropy = -417.37395500 energy(sigma->0) = -417.37256353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10887 total energy-change (2. order) :-0.3426445E-01 (-0.3933165E-04) number of electron 674.0000015 magnetization -0.0012469 augmentation part 200.1723090 magnetization 0.0503345 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.217132 electrons x Angstroem Tr[quadrupol] -14400.723062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001379 eV added-field ion interaction 20.129147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21393E-01 rms(broyden)= 0.21393E-01 rms(prec ) = 0.31036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 16.2377 8.6732 2.4193 2.4193 2.7122 2.1623 1.9092 1.3178 1.3178 1.0074 1.0074 0.8282 0.8282 0.8023 0.5916 0.5916 0.6415 0.4967 0.4967 0.5833 0.4701 0.4701 0.0961 0.3621 0.3621 0.1874 0.1754 0.1693 0.1655 0.1664 0.3044 0.3044 0.3218 0.2940 0.2189 0.2724 0.2517 0.2414 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.77994826 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399687.74910755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38196102 PAW double counting = 62130.07001937 -60509.57711473 entropy T*S EENTRO = 0.00213493 eigenvalues EBANDS = -2638.71730403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40613224 eV energy without entropy = -417.40826716 energy(sigma->0) = -417.40684388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11454 total energy-change (2. order) :-0.3067436E-01 (-0.4634760E-04) number of electron 674.0000015 magnetization 0.0680156 augmentation part 200.1739578 magnetization 0.0824202 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.211618 electrons x Angstroem Tr[quadrupol] -14400.782467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001310 eV added-field ion interaction 20.249316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12730E-01 rms(broyden)= 0.12730E-01 rms(prec ) = 0.17480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 15.6208 10.4956 2.4120 2.4120 2.7031 2.3026 1.8786 1.3545 1.3545 1.0507 1.0507 0.8212 0.8212 0.8250 0.6936 0.5966 0.5966 0.6085 0.4960 0.4960 0.4706 0.4706 0.0938 0.3897 0.3675 0.1875 0.1695 0.1654 0.1664 0.1754 0.3250 0.3250 0.2176 0.3088 0.3058 0.2935 0.2721 0.2527 0.2454 0.2431 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.90018585 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399689.09308589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35573949 PAW double counting = 62130.77514211 -60510.29546846 entropy T*S EENTRO = 0.00220064 eigenvalues EBANDS = -2637.48485084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43680659 eV energy without entropy = -417.43900724 energy(sigma->0) = -417.43754014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.1719119E-01 (-0.1676875E-04) number of electron 674.0000015 magnetization 0.0186067 augmentation part 200.1724941 magnetization 0.0117003 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.205622 electrons x Angstroem Tr[quadrupol] -14400.862903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001237 eV added-field ion interaction 20.289067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71531E-02 rms(broyden)= 0.71524E-02 rms(prec ) = 0.84815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 15.7239 10.9251 2.4230 2.4230 2.6839 2.4196 1.8756 1.5234 1.5234 1.1139 1.1139 0.8154 0.8154 0.7731 0.7731 0.6023 0.6023 0.6333 0.4915 0.4915 0.4856 0.4856 0.4712 0.0926 0.3806 0.3440 0.3440 0.1653 0.1697 0.1663 0.1754 0.1875 0.3240 0.2116 0.2960 0.2960 0.2909 0.2719 0.2526 0.2412 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.94000985 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399690.70141814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34472875 PAW double counting = 62131.01865714 -60510.53734687 entropy T*S EENTRO = 0.00210886 eigenvalues EBANDS = -2635.92406786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45399778 eV energy without entropy = -417.45610664 energy(sigma->0) = -417.45470073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9475 total energy-change (2. order) :-0.6459644E-02 (-0.9433033E-05) number of electron 674.0000015 magnetization 0.0194731 augmentation part 200.1730480 magnetization 0.0210199 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.197089 electrons x Angstroem Tr[quadrupol] -14400.932177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001136 eV added-field ion interaction 19.447078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44829E-02 rms(broyden)= 0.44827E-02 rms(prec ) = 0.59176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 15.5968 11.7172 2.4303 2.4303 2.6579 2.4967 1.9175 1.5475 1.5475 1.2408 1.2408 0.8291 0.8291 0.8133 0.8133 0.6893 0.5994 0.5994 0.6008 0.4914 0.4914 0.4713 0.4713 0.0915 0.4453 0.3474 0.3474 0.3492 0.1653 0.1663 0.1702 0.1754 0.1876 0.2090 0.3104 0.3035 0.2934 0.2826 0.2716 0.2525 0.2445 0.2445 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.09812173 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399692.22834034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33792632 PAW double counting = 62129.52765234 -60509.04566918 entropy T*S EENTRO = 0.00220844 eigenvalues EBANDS = -2633.55568723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46045742 eV energy without entropy = -417.46266587 energy(sigma->0) = -417.46119357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8910 total energy-change (2. order) :-0.3787559E-02 (-0.7768617E-05) number of electron 674.0000015 magnetization 0.0294317 augmentation part 200.1729059 magnetization 0.0280552 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.188879 electrons x Angstroem Tr[quadrupol] -14401.004588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001044 eV added-field ion interaction 18.637051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32882E-02 rms(broyden)= 0.32879E-02 rms(prec ) = 0.42033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 15.4626 12.2217 2.4305 2.4305 2.6166 2.6166 1.9597 1.5806 1.5806 1.3176 1.3176 0.8504 0.8504 0.8722 0.8722 0.7019 0.6061 0.6061 0.6118 0.4790 0.4790 0.4903 0.4903 0.4737 0.0929 0.3821 0.3714 0.3363 0.3363 0.1653 0.1664 0.1701 0.1755 0.1876 0.2090 0.3113 0.3008 0.2935 0.2713 0.2722 0.2502 0.2443 0.2443 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.28818740 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399694.01464201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33565911 PAW double counting = 62128.80823715 -60508.32709643 entropy T*S EENTRO = 0.00221913 eigenvalues EBANDS = -2630.96013983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46424498 eV energy without entropy = -417.46646411 energy(sigma->0) = -417.46498469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7995 total energy-change (2. order) :-0.1347465E-02 (-0.3409487E-05) number of electron 674.0000015 magnetization 0.0260428 augmentation part 200.1725500 magnetization 0.0208456 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.183725 electrons x Angstroem Tr[quadrupol] -14401.061904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000988 eV added-field ion interaction 18.128415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19964E-02 rms(broyden)= 0.19960E-02 rms(prec ) = 0.21308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 10.7334 10.7334 2.5550 2.5550 2.7988 2.3705 1.6471 1.6471 1.4064 1.4064 0.8131 0.8131 0.8124 0.7173 0.6124 0.6124 0.6620 0.6620 0.4746 0.4746 0.5114 0.0803 0.4506 0.3590 0.3590 0.1871 0.1757 0.1690 0.1652 0.1661 0.3372 0.3103 0.2951 0.2374 0.2417 0.2448 0.2524 0.2756 0.2718 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.77960818 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399695.40592386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33634126 PAW double counting = 62128.75994938 -60508.28062088 entropy T*S EENTRO = 0.00221448 eigenvalues EBANDS = -2629.06049150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46559245 eV energy without entropy = -417.46780693 energy(sigma->0) = -417.46633061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6651 total energy-change (2. order) :-0.1200273E-03 (-0.1592898E-05) number of electron 674.0000015 magnetization 0.0127409 augmentation part 200.1725771 magnetization 0.0093771 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.180810 electrons x Angstroem Tr[quadrupol] -14401.134183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000956 eV added-field ion interaction 18.380312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24743E-02 rms(broyden)= 0.24741E-02 rms(prec ) = 0.29913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2516 10.8273 10.8273 2.6214 2.6214 2.8651 2.5000 2.0077 1.7171 1.3437 1.3437 0.8069 0.8069 0.8078 0.8078 0.6577 0.6577 0.6586 0.6586 0.5275 0.5275 0.5647 0.0615 0.4271 0.4145 0.1871 0.1756 0.1687 0.1654 0.1660 0.3486 0.3486 0.3132 0.3132 0.2956 0.2745 0.2386 0.2422 0.2431 0.2535 0.2618 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.03153599 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399696.43913073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33954633 PAW double counting = 62129.20359661 -60508.72887753 entropy T*S EENTRO = 0.00220725 eigenvalues EBANDS = -2628.27792090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46571247 eV energy without entropy = -417.46791973 energy(sigma->0) = -417.46644822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7042 total energy-change (2. order) :-0.1058085E-02 (-0.1635883E-05) number of electron 674.0000015 magnetization 0.0096063 augmentation part 200.1728977 magnetization 0.0086436 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.177414 electrons x Angstroem Tr[quadrupol] -14401.160258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000921 eV added-field ion interaction 18.035099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15024E-02 rms(broyden)= 0.15022E-02 rms(prec ) = 0.18069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2557 11.0412 11.0412 2.5943 2.5943 2.9566 2.5467 2.1551 1.5251 1.5251 1.3851 1.0976 0.8099 0.8099 0.8417 0.6718 0.6718 0.6160 0.6160 0.6360 0.5157 0.5157 0.0612 0.4519 0.4519 0.3581 0.3581 0.3502 0.1871 0.1757 0.1688 0.1654 0.1660 0.3174 0.3077 0.2954 0.2304 0.2733 0.2417 0.2440 0.2518 0.2548 0.2604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.68635858 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399696.98776605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33821339 PAW double counting = 62129.00714349 -60508.53384400 entropy T*S EENTRO = 0.00221323 eigenvalues EBANDS = -2627.38241968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46677056 eV energy without entropy = -417.46898379 energy(sigma->0) = -417.46750830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6659 total energy-change (2. order) :-0.6225544E-03 (-0.9236710E-06) number of electron 674.0000015 magnetization 0.0041357 augmentation part 200.1731175 magnetization 0.0035109 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.176504 electrons x Angstroem Tr[quadrupol] -14401.160714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000911 eV added-field ion interaction 17.942532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81791E-03 rms(broyden)= 0.81749E-03 rms(prec ) = 0.88702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 11.1437 11.1437 2.5959 2.5959 2.9835 2.4768 2.1394 1.8174 1.8174 1.1912 1.1912 0.8118 0.8118 0.8291 0.0634 0.7366 0.6370 0.6370 0.6394 0.6394 0.5118 0.5118 0.5715 0.4509 0.3826 0.1869 0.1756 0.1690 0.1653 0.1660 0.3679 0.3541 0.2228 0.3128 0.3128 0.3042 0.2953 0.2733 0.2597 0.2523 0.2412 0.2437 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.59380058 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399697.00911092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33743387 PAW double counting = 62128.86000455 -60508.38504911 entropy T*S EENTRO = 0.00221528 eigenvalues EBANDS = -2627.27001785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46739311 eV energy without entropy = -417.46960839 energy(sigma->0) = -417.46813154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4894 total energy-change (2. order) :-0.3747849E-03 (-0.2929365E-06) number of electron 674.0000015 magnetization -0.0001372 augmentation part 200.1730945 magnetization 0.0003808 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.176340 electrons x Angstroem Tr[quadrupol] -14401.133656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000910 eV added-field ion interaction 17.399730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54177E-03 rms(broyden)= 0.54123E-03 rms(prec ) = 0.60434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 11.1724 11.1724 2.6178 2.6178 3.1052 2.3902 2.0616 1.9668 1.9668 1.1792 1.1792 0.8086 0.8086 0.8338 0.8338 0.6451 0.6451 0.6439 0.6439 0.6317 0.5466 0.5466 0.0654 0.4564 0.4109 0.3588 0.3588 0.3620 0.1871 0.1756 0.1688 0.1653 0.1660 0.2227 0.3171 0.3126 0.2933 0.2954 0.2728 0.2593 0.2523 0.2416 0.2435 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.05100026 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399696.99588439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33717661 PAW double counting = 62128.73900738 -60508.26151687 entropy T*S EENTRO = 0.00221468 eigenvalues EBANDS = -2626.74309606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46776790 eV energy without entropy = -417.46998258 energy(sigma->0) = -417.46850613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4197 total energy-change (2. order) :-0.2398800E-03 (-0.1275380E-06) number of electron 674.0000015 magnetization -0.0041642 augmentation part 200.1730183 magnetization -0.0028481 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.175747 electrons x Angstroem Tr[quadrupol] -14401.139678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000904 eV added-field ion interaction 17.341301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38467E-03 rms(broyden)= 0.38393E-03 rms(prec ) = 0.47817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 10.9697 8.0771 3.9224 2.2443 2.1361 1.8293 1.8293 1.1615 1.1615 1.2647 1.2647 0.9285 0.6371 0.6371 0.8182 0.6865 0.6283 0.6283 0.5363 0.5363 0.0593 0.3990 0.3990 0.4011 0.1765 0.1651 0.1660 0.1701 0.3536 0.3596 0.3260 0.2224 0.3112 0.2959 0.2917 0.2725 0.2612 0.2430 0.2478 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.99257801 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399697.12247114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33725670 PAW double counting = 62128.65412741 -60508.17517008 entropy T*S EENTRO = 0.00221495 eigenvalues EBANDS = -2626.55987412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46800778 eV energy without entropy = -417.47022272 energy(sigma->0) = -417.46874609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5105 total energy-change (2. order) :-0.2741458E-03 (-0.1708556E-06) number of electron 674.0000015 magnetization -0.0054384 augmentation part 200.1729619 magnetization -0.0036008 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.174907 electrons x Angstroem Tr[quadrupol] -14401.121216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000895 eV added-field ion interaction 16.736552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76180E-03 rms(broyden)= 0.76142E-03 rms(prec ) = 0.10102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2008 11.1775 8.9125 4.0081 2.2043 2.2043 1.8451 1.8451 1.1745 1.1745 1.3505 1.3505 1.0366 0.6366 0.6366 0.8103 0.6937 0.6471 0.6471 0.5404 0.5404 0.0580 0.4680 0.4220 0.3929 0.3689 0.3689 0.1763 0.1703 0.1652 0.1660 0.3447 0.3248 0.2216 0.3077 0.2952 0.2786 0.2730 0.2587 0.2480 0.2428 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.38783678 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399697.28538165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33719139 PAW double counting = 62128.58491447 -60508.10509365 entropy T*S EENTRO = 0.00221696 eigenvalues EBANDS = -2625.79329671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46828192 eV energy without entropy = -417.47049889 energy(sigma->0) = -417.46902091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3679 total energy-change (2. order) :-0.1539511E-03 (-0.1177634E-06) number of electron 674.0000015 magnetization -0.0037346 augmentation part 200.1729658 magnetization -0.0018701 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.174331 electrons x Angstroem Tr[quadrupol] -14401.126969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000889 eV added-field ion interaction 16.681430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73427E-03 rms(broyden)= 0.73388E-03 rms(prec ) = 0.10012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2004 11.1873 9.2551 3.9685 2.1990 2.1990 1.8560 1.8560 1.4781 1.4781 1.1618 1.1618 1.1403 0.6411 0.6411 0.8101 0.7194 0.6645 0.6645 0.5977 0.5375 0.5375 0.0570 0.3935 0.3935 0.4036 0.1763 0.1702 0.1652 0.1660 0.3573 0.3573 0.3312 0.3244 0.2209 0.3072 0.2953 0.2744 0.2744 0.2596 0.2483 0.2425 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.33272115 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399697.40478818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33723205 PAW double counting = 62128.58621521 -60508.10629998 entropy T*S EENTRO = 0.00221611 eigenvalues EBANDS = -2625.61906273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46843588 eV energy without entropy = -417.47065199 energy(sigma->0) = -417.46917458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3364 total energy-change (2. order) :-0.6939280E-04 (-0.7539215E-07) number of electron 674.0000015 magnetization -0.0031631 augmentation part 200.1729539 magnetization -0.0018269 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.173970 electrons x Angstroem Tr[quadrupol] -14401.105987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000885 eV added-field ion interaction 16.127809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50056E-03 rms(broyden)= 0.50000E-03 rms(prec ) = 0.67563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 11.2175 9.2063 4.2043 2.2925 2.2925 1.8382 1.8382 1.7053 1.1938 1.1938 1.2558 1.2558 0.6419 0.6419 0.8051 0.8051 0.6802 0.6802 0.6673 0.0584 0.5533 0.5533 0.4497 0.4022 0.4022 0.4035 0.3741 0.1763 0.1698 0.1653 0.1660 0.3502 0.3235 0.3099 0.2210 0.2953 0.2816 0.2407 0.2433 0.2477 0.2746 0.2597 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.77910383 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399697.52416432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33743526 PAW double counting = 62128.62895654 -60508.14940365 entropy T*S EENTRO = 0.00221666 eigenvalues EBANDS = -2624.94598007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46850527 eV energy without entropy = -417.47072193 energy(sigma->0) = -417.46924415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3051 total energy-change (2. order) :-0.5154516E-04 (-0.4483963E-07) number of electron 674.0000015 magnetization -0.0045268 augmentation part 200.1729506 magnetization -0.0033716 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.173628 electrons x Angstroem Tr[quadrupol] -14401.110338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000882 eV added-field ion interaction 16.096112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42328E-03 rms(broyden)= 0.42261E-03 rms(prec ) = 0.55616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 11.2408 8.9671 4.5092 2.4879 2.4879 1.9540 1.7976 1.7976 1.2213 1.2213 1.2254 1.2254 0.8813 0.8813 0.6393 0.6393 0.7127 0.7127 0.6497 0.5646 0.5294 0.5294 0.0601 0.4071 0.4071 0.4003 0.3727 0.1752 0.1698 0.1651 0.1660 0.1899 0.3511 0.3250 0.3104 0.3004 0.3004 0.2262 0.2836 0.2429 0.2489 0.2489 0.2595 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.74741067 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399697.61860106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33761306 PAW double counting = 62128.63797554 -60508.15858258 entropy T*S EENTRO = 0.00221690 eigenvalues EBANDS = -2624.81991982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46855681 eV energy without entropy = -417.47077371 energy(sigma->0) = -417.46929578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2956 total energy-change (2. order) :-0.4979199E-04 (-0.3446716E-07) number of electron 674.0000015 magnetization -0.0008908 augmentation part 200.1729677 magnetization 0.0005235 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.173306 electrons x Angstroem Tr[quadrupol] -14401.088372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000879 eV added-field ion interaction 15.549169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36489E-03 rms(broyden)= 0.36412E-03 rms(prec ) = 0.46759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0800 10.1224 5.1652 3.8237 2.3050 2.3050 1.9877 1.3582 1.3582 1.1302 0.9806 0.9806 0.9437 0.7363 0.7363 0.8044 0.7411 0.6476 0.6476 0.6018 0.0723 0.4686 0.4686 0.4021 0.1760 0.1722 0.1645 0.1661 0.3630 0.3492 0.3295 0.3156 0.2276 0.2984 0.2943 0.2806 0.2521 0.2450 0.2461 0.2635 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.20047084 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399697.70436978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33767107 PAW double counting = 62128.64066503 -60508.16166591 entropy T*S EENTRO = 0.00221481 eigenvalues EBANDS = -2624.18692316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46860661 eV energy without entropy = -417.47082141 energy(sigma->0) = -417.46934487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3142 total energy-change (2. order) :-0.7183648E-05 (-0.5610110E-07) number of electron 674.0000015 magnetization -0.0008908 augmentation part 200.1729677 magnetization 0.0005235 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.173093 electrons x Angstroem Tr[quadrupol] -14401.090996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000877 eV added-field ion interaction 15.530017 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.18132099 Ewald energy TEWEN = 349857.45269718 -Hartree energ DENC = -399697.77232058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33787982 PAW double counting = 62128.70730830 -60508.22865289 entropy T*S EENTRO = 0.00221602 eigenvalues EBANDS = -2624.09969593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46861379 eV energy without entropy = -417.47082981 energy(sigma->0) = -417.46935246 -------------------------------------------------------------------------------------------------------- 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 -73.9982 2 -73.9970 3 -73.9993 4 -73.9942 5 -73.9928 6 -73.9768 7 -73.9946 8 -73.9925 9 -73.9781 10 -73.9930 11 -73.9948 12 -73.9942 13 -73.9775 14 -73.9921 15 -73.9924 16 -73.9760 17 -74.5058 18 -74.4985 19 -74.5073 20 -74.4919 21 -74.5041 22 -74.4928 23 -74.4999 24 -74.4706 25 -74.5047 26 -74.5078 27 -74.4932 28 -74.4769 29 -74.5194 30 -74.5137 31 -74.4726 32 -74.5147 33 -74.4786 34 -74.4701 35 -74.4913 36 -74.4808 37 -74.4778 38 -74.4836 39 -74.4841 40 -74.4777 41 -74.4783 42 -74.4877 43 -74.4846 44 -74.4834 45 -74.4815 46 -74.4873 47 -74.4834 48 -74.4752 49 -74.0224 50 -73.9530 51 -74.2916 52 -73.9608 53 -73.9554 54 -73.9759 55 -73.9502 56 -73.9910 57 -73.9546 58 -73.9559 59 -73.9716 60 -73.9853 61 -73.9851 62 -73.9688 63 -73.9923 64 -73.9845 65 -41.4231 66 -41.1919 67 -40.0132 68 -40.7885 69 -78.0511 70 -77.3034 71 -75.8465 72 -76.0887 73 -94.2631 E-fermi : -0.3138 XC(G=0): -5.1540 alpha+bet : -5.3608 Fermi energy: -0.3138253968 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1172 1.00000 2 -22.5059 1.00000 3 -21.6417 1.00000 4 -20.4844 1.00000 5 -10.3393 1.00000 6 -10.0777 1.00000 7 -9.9370 1.00000 8 -9.6684 1.00000 9 -8.5819 1.00000 10 -8.1069 1.00000 11 -8.1013 1.00000 12 -8.1008 1.00000 13 -8.0979 1.00000 14 -8.0910 1.00000 15 -8.0905 1.00000 16 -7.7058 1.00000 17 -7.4515 1.00000 18 -7.4064 1.00000 19 -7.1918 1.00000 20 -7.1669 1.00000 21 -7.1627 1.00000 22 -7.1005 1.00000 23 -7.0243 1.00000 24 -7.0207 1.00000 25 -7.0199 1.00000 26 -7.0121 1.00000 27 -7.0097 1.00000 28 -7.0082 1.00000 29 -7.0068 1.00000 30 -7.0051 1.00000 31 -6.8359 1.00000 32 -6.5623 1.00000 33 -6.5586 1.00000 34 -6.5518 1.00000 35 -6.2723 1.00000 36 -6.2619 1.00000 37 -6.2612 1.00000 38 -6.2572 1.00000 39 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.66433 E6 (eV) : -19.9002 E8 (eV) : -17.7642 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385455.54291384690.73050************ -204.12326 335.66762 154.31465 Hartree395604.40408395009.02702************ -77.22845 223.30027 185.80873 E(xc) -2991.44872 -2992.19116 -3010.90482 -0.50860 0.41310 -0.19449 Local ************************799027.11094 253.42305 -551.27901 -350.67096 n-local 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-.195E+01 0.632E-04 -.105E-03 0.242E-02 ----------------------------------------------------------------------------------------------- -.143E+02 0.388E+01 0.335E+02 -.284E-13 -.256E-12 0.325E-10 0.143E+02 -.388E+01 -.329E+02 0.469E-03 -.346E-03 -.545E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08669 6.40126 29.04658 -0.006771 0.006471 -0.158705 9.70101 8.80131 29.04651 -0.001351 -0.003447 -0.161160 8.31535 6.40127 29.04663 0.004574 0.006796 -0.157312 6.92926 8.80156 29.04560 -0.002271 0.003883 -0.186985 12.47249 4.00057 29.04687 -0.007567 -0.002280 -0.149272 11.08629 1.60011 29.04562 -0.016631 -0.003548 -0.185631 9.70099 4.00059 29.04567 -0.001738 -0.001983 -0.184533 2.77146 1.60028 29.04676 -0.007684 0.001014 -0.153078 15.24442 8.80210 29.04583 -0.002581 0.017894 -0.179806 13.85848 6.40148 29.04684 -0.004513 0.011535 -0.150088 12.47279 8.80158 29.04576 0.000411 0.004495 -0.181726 5.54350 6.40144 29.04684 0.000696 0.010756 -0.150296 8.31570 1.60008 29.04565 0.013206 -0.004717 -0.185017 6.92961 4.00065 29.04680 0.007246 0.000098 -0.151681 5.54369 1.60011 29.04682 0.005303 -0.004110 -0.150953 4.15750 4.00073 29.04627 -0.003382 0.002072 -0.165911 12.47257 7.20037 2.26779 -0.003507 -0.021058 0.120989 11.08732 4.80095 2.26758 0.012661 0.004368 0.115153 9.70109 7.20085 2.26917 0.002763 -0.007945 0.159635 2.77305 4.79947 2.27134 0.036355 -0.034311 0.218180 11.08635 9.60130 2.26764 -0.013654 -0.006069 0.116776 4.15696 2.40167 2.27077 -0.015793 0.033875 0.202353 8.31572 9.60152 2.26727 0.015756 0.000113 0.106475 1.38836 2.40155 2.26948 0.069002 0.032016 0.166829 8.31536 4.80112 2.26725 0.005836 0.008978 0.106450 6.92971 7.20103 2.26746 0.011322 -0.003127 0.112793 5.54190 4.79978 2.27003 -0.040095 -0.026264 0.182168 4.15750 7.19890 2.26842 -0.001245 -0.061254 0.138693 9.70166 2.39955 2.26747 0.018208 -0.021347 0.112319 8.31561 0.00028 2.26748 0.012116 0.007379 0.112245 6.92745 2.40100 2.26823 -0.049954 0.017123 0.132790 11.08688 0.00040 2.26708 0.001809 0.010681 0.101034 5.53375 3.19809 4.53633 0.002422 0.002729 0.028516 4.15979 5.58854 4.54235 0.002632 0.000706 0.035859 2.78472 3.20183 4.55078 -0.001279 -0.000760 0.031954 12.47329 5.59671 4.52439 0.001095 -0.002621 0.041462 6.93542 0.79642 4.51765 -0.000119 0.004849 0.037889 11.09138 7.99616 4.52178 0.005504 0.005847 0.031592 4.15891 0.79101 4.52191 0.000608 0.005853 0.042232 13.86386 7.99714 4.51671 0.001787 0.000911 0.037618 9.70257 5.59298 4.52521 0.000224 -0.008121 0.031120 8.32171 3.18909 4.51138 -0.004272 -0.000994 0.036966 6.93387 5.60007 4.51808 -0.002502 -0.005532 0.038933 11.09181 3.19300 4.51752 -0.001842 -0.002208 0.041043 8.31556 7.99594 4.52318 -0.007144 0.004869 0.032134 1.38573 0.79732 4.51689 -0.001272 0.002480 0.036173 5.54188 7.99998 4.51443 -0.002545 -0.000392 0.038208 9.70362 0.79456 4.52797 0.001896 0.003714 0.029663 6.95712 3.98612 6.78131 -0.008724 0.007978 0.012380 5.55637 1.56535 6.81355 -0.006240 0.013296 0.004573 4.15945 3.98147 6.88282 0.002260 -0.002166 -0.097717 8.32286 1.58486 6.83369 0.000240 0.003289 -0.005742 5.55891 6.40841 6.81168 -0.005942 -0.019178 0.011197 15.24832 8.79120 6.82669 0.002741 0.006157 -0.014072 13.85120 6.40472 6.81990 0.006004 -0.009910 -0.004056 12.47860 8.78770 6.82389 -0.003144 0.000092 -0.015174 2.76619 1.56650 6.81625 0.007255 0.013534 0.002902 12.45469 3.99071 6.82014 0.013190 -0.001777 -0.004534 11.08902 1.58729 6.82643 -0.006197 -0.003346 -0.008431 9.70831 3.98800 6.82867 -0.005681 0.002884 -0.010341 9.70506 8.78236 6.82510 -0.004416 0.000922 -0.014032 8.32318 6.39083 6.83755 -0.005686 -0.006111 0.006181 6.93281 8.78812 6.82317 0.001213 -0.002019 -0.016141 11.08680 6.39075 6.82762 -0.001658 -0.000868 -0.014439 7.22443 3.38546 9.60569 0.128251 -0.105777 -0.067348 7.22264 4.89690 9.24249 0.189566 0.226663 -0.375717 5.17983 4.14119 9.38801 -0.203947 0.001122 -0.122079 3.78679 4.90889 9.32148 -0.041292 0.017299 0.036133 6.76556 4.22928 9.80157 -0.511029 -0.067518 -1.307562 4.21304 4.05271 9.11833 -0.083409 -0.022776 0.065275 8.48130 4.47429 11.73901 0.433615 0.444311 0.193031 6.44431 5.71626 12.49596 -0.102734 1.055402 -0.116811 7.05005 4.53219 11.95318 0.172046 -1.540921 1.738432 ----------------------------------------------------------------------------------- total drift: 0.000415 0.000295 0.001020 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1329458498 eV energy without entropy= -455.1351618682 energy(sigma->0) = -455.13368452 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.216 7.204 7.796 5 0.376 0.216 7.203 7.796 6 0.376 0.216 7.206 7.798 7 0.376 0.216 7.204 7.796 8 0.376 0.216 7.204 7.796 9 0.376 0.216 7.206 7.797 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.204 7.796 13 0.376 0.216 7.205 7.797 14 0.376 0.216 7.204 7.796 15 0.376 0.216 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.841 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.841 22 0.366 0.275 7.198 7.839 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.198 7.842 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.202 7.843 29 0.367 0.277 7.196 7.840 30 0.367 0.276 7.197 7.840 31 0.366 0.275 7.202 7.843 32 0.367 0.277 7.197 7.840 33 0.366 0.274 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.194 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.199 7.839 43 0.366 0.274 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.379 0.224 7.215 7.817 50 0.375 0.214 7.210 7.799 51 0.354 0.239 7.168 7.761 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.151 0.616 0.352 2.119 66 1.147 0.632 0.349 2.128 67 1.134 0.715 0.333 2.182 68 1.168 0.623 0.349 2.141 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.787 71 0.154 0.626 0.000 0.780 72 0.155 0.625 0.000 0.780 73 0.524 0.695 0.118 1.338 -------------------------------------------------- tot 29.45 21.53 462.36 513.33 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): 6504.126 User time (sec): 5126.916 System time (sec): 1377.210 Elapsed time (sec): 6517.245 Maximum memory used (kb): 207108. Average memory used (kb): N/A Minor page faults: 638655 Major page faults: 9 Voluntary context switches: 3257