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 2024.10.14 07:09:59 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 4 2.77 7 2.77 12 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 32 2.78 26 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.78 30 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 12 2.77 8 2.77 14 2.77 5 2.77 15 2.77 10 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 1 2.78 10 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.78 5 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77 3 2.78 1 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77 16 2.78 35 2.78 5 2.78 10 2.78 21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 2 2.78 8 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.78 14 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77 33 2.77 16 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 12 2.78 10 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 33 2.78 15 2.78 14 2.78 13 2.78 32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.78 6 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.77 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 43 2.77 20 2.77 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 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 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 57 2.79 50 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 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 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19 66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.64 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 0.283 0.596 0.431- 73 0.399 0.472 0.411- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666679150 0.666702410 0.999819470 0.416695910 0.916684450 0.999818970 0.416698640 0.666699460 0.999823520 0.166692540 0.916693450 0.999801060 0.916670420 0.416675820 0.999812880 0.916651120 0.166657250 0.999792230 0.666689720 0.416689320 0.999800070 0.166677490 0.166674950 0.999813320 0.916661010 0.916754640 0.999801400 0.916662750 0.666741490 0.999815590 0.666692080 0.916698530 0.999799400 0.166681800 0.666728920 0.999822260 0.666754580 0.166663720 0.999795920 0.416731180 0.416683470 0.999820910 0.416737830 0.166667610 0.999815770 0.166693960 0.416695170 0.999796480 0.750040060 0.749950920 0.078068230 0.750039940 0.500051070 0.078062700 0.500041360 0.749995080 0.078107440 0.000205290 0.499892700 0.078166510 0.499990920 0.000002460 0.078063050 0.249903630 0.250160690 0.078148770 0.250070750 0.000017250 0.078054880 0.000165660 0.250129410 0.078113760 0.500016620 0.500068670 0.078058010 0.250071940 0.750005270 0.078060880 0.249935050 0.499922630 0.078137910 0.000127290 0.749804950 0.078091570 0.750116140 0.249926090 0.078060370 0.750054760 0.000053310 0.078063660 0.499847650 0.250081440 0.078085200 0.999986700 0.000058070 0.078055350 0.332614490 0.333102940 0.156095210 0.084215100 0.582032590 0.156301930 0.084471880 0.333490720 0.156573610 0.833643660 0.582910670 0.155683220 0.584110870 0.082956840 0.155463690 0.584032500 0.832809450 0.155605980 0.333957310 0.082410190 0.155597240 0.834057750 0.832905060 0.155435960 0.583912420 0.582538450 0.155725160 0.584541810 0.332166990 0.155258140 0.333816670 0.583243910 0.155483480 0.834200380 0.332568970 0.155454230 0.333687770 0.832788210 0.155656090 0.083498370 0.083055810 0.155435190 0.083299070 0.833199890 0.155362470 0.833885300 0.082765680 0.155825690 0.419981070 0.415177550 0.233460270 0.419705840 0.163024740 0.234501510 0.167922320 0.414657430 0.236875730 0.668208700 0.165068720 0.235201770 0.167730480 0.667439640 0.234451620 0.917587010 0.915601640 0.234966420 0.915848940 0.667050930 0.234728710 0.667954660 0.915239440 0.234867440 0.167969430 0.163146090 0.234585800 0.915595880 0.415644360 0.234726410 0.917578770 0.165325130 0.234949750 0.668025270 0.415354310 0.235029730 0.418069570 0.914688430 0.234908250 0.417962520 0.665614730 0.235333240 0.167712150 0.915291010 0.234846060 0.667238320 0.665605430 0.234996180 0.475084610 0.352116180 0.330879820 0.396088910 0.510066460 0.318107250 0.251546380 0.431121120 0.323253880 0.086061990 0.510595380 0.320862910 0.389782630 0.440389220 0.337320580 0.169315480 0.421730310 0.313839810 0.531546200 0.466015690 0.403838460 0.283149180 0.595769260 0.430681790 0.398868630 0.472409140 0.411263110 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66667915 0.66670241 0.99981947 0.41669591 0.91668445 0.99981897 0.41669864 0.66669946 0.99982352 0.16669254 0.91669345 0.99980106 0.91667042 0.41667582 0.99981288 0.91665112 0.16665725 0.99979223 0.66668972 0.41668932 0.99980007 0.16667749 0.16667495 0.99981332 0.91666101 0.91675464 0.99980140 0.91666275 0.66674149 0.99981559 0.66669208 0.91669853 0.99979940 0.16668180 0.66672892 0.99982226 0.66675458 0.16666372 0.99979592 0.41673118 0.41668347 0.99982091 0.41673783 0.16666761 0.99981577 0.16669396 0.41669517 0.99979648 0.75004006 0.74995092 0.07806823 0.75003994 0.50005107 0.07806270 0.50004136 0.74999508 0.07810744 0.00020529 0.49989270 0.07816651 0.49999092 0.00000246 0.07806305 0.24990363 0.25016069 0.07814877 0.25007075 0.00001725 0.07805488 0.00016566 0.25012941 0.07811376 0.50001662 0.50006867 0.07805801 0.25007194 0.75000527 0.07806088 0.24993505 0.49992263 0.07813791 0.00012729 0.74980495 0.07809157 0.75011614 0.24992609 0.07806037 0.75005476 0.00005331 0.07806366 0.49984765 0.25008144 0.07808520 0.99998670 0.00005807 0.07805535 0.33261449 0.33310294 0.15609521 0.08421510 0.58203259 0.15630193 0.08447188 0.33349072 0.15657361 0.83364366 0.58291067 0.15568322 0.58411087 0.08295684 0.15546369 0.58403250 0.83280945 0.15560598 0.33395731 0.08241019 0.15559724 0.83405775 0.83290506 0.15543596 0.58391242 0.58253845 0.15572516 0.58454181 0.33216699 0.15525814 0.33381667 0.58324391 0.15548348 0.83420038 0.33256897 0.15545423 0.33368777 0.83278821 0.15565609 0.08349837 0.08305581 0.15543519 0.08329907 0.83319989 0.15536247 0.83388530 0.08276568 0.15582569 0.41998107 0.41517755 0.23346027 0.41970584 0.16302474 0.23450151 0.16792232 0.41465743 0.23687573 0.66820870 0.16506872 0.23520177 0.16773048 0.66743964 0.23445162 0.91758701 0.91560164 0.23496642 0.91584894 0.66705093 0.23472871 0.66795466 0.91523944 0.23486744 0.16796943 0.16314609 0.23458580 0.91559588 0.41564436 0.23472641 0.91757877 0.16532513 0.23494975 0.66802527 0.41535431 0.23502973 0.41806957 0.91468843 0.23490825 0.41796252 0.66561473 0.23533324 0.16771215 0.91529101 0.23484606 0.66723832 0.66560543 0.23499618 0.47508461 0.35211618 0.33087982 0.39608891 0.51006646 0.31810725 0.25154638 0.43112112 0.32325388 0.08606199 0.51059538 0.32086291 0.38978263 0.44038922 0.33732058 0.16931548 0.42173031 0.31383981 0.53154620 0.46601569 0.40383846 0.28314918 0.59576926 0.43068179 0.39886863 0.47240914 0.41126311 position of ions in cartesian coordinates (Angst): 11.08723653 6.40136788 29.04716518 9.70146029 8.80157970 29.04715065 8.31571126 6.40133956 29.04728284 6.92974782 8.80166611 29.04663032 12.47285484 4.00072832 29.04697372 11.08667542 1.60016576 29.04637379 9.70141866 4.00085794 29.04660156 2.77189091 1.60033571 29.04698651 15.24491244 8.80225363 29.04664020 13.85899634 6.40174311 29.04705246 12.47322087 8.80171489 29.04658210 5.54396287 6.40162242 29.04724623 8.31613334 1.60022788 29.04648099 6.93012089 4.00080177 29.04720701 5.54424420 1.60026523 29.04705768 4.15804810 4.00091411 29.04649726 12.47293455 7.20068154 2.26807023 11.08762590 4.80125887 2.26790957 9.70146877 7.20110554 2.26920937 2.77340621 4.79973828 2.27092550 5.54336296 0.00002362 2.26791974 4.15740983 2.40192713 2.27041011 2.77260502 0.00016563 2.26768238 1.38841653 2.40162679 2.26939298 8.31573992 4.80142786 2.26777331 6.93013930 7.20120338 2.26785669 5.54230100 4.80002565 2.27009460 4.15791749 7.19928000 2.26874831 9.70191541 2.39967461 2.26784187 8.31607763 0.00051186 2.26793746 6.92807486 2.40116621 2.26856325 11.08707444 0.00055756 2.26769603 5.53420308 3.19830022 4.53494204 4.16015295 5.58840747 4.54094776 2.78522041 3.20202350 4.54884071 12.47386003 5.59683839 4.52297274 6.93584589 0.79651317 4.51659486 11.09174746 7.99625078 4.52072873 4.15938806 0.79126449 4.52047481 13.86428241 7.99716878 4.51578924 9.70305137 5.59326450 4.52419120 8.32210768 3.18931366 4.51062314 6.93417548 5.60003801 4.51716981 11.09227564 3.19317328 4.51632003 8.31608273 7.99604684 4.52218455 1.38615381 0.79746344 4.51576687 5.54233038 7.99999961 4.51365418 9.70401033 0.79467774 4.52711184 6.95780411 3.98634262 6.78258349 5.55695617 1.56528808 6.81283402 4.16037069 3.98134867 6.88181083 8.32341322 1.58491343 6.83317826 5.55952932 6.40844643 6.81138459 15.24878731 8.79118306 6.82634077 13.85168907 6.40471421 6.81943472 12.47913058 8.78770538 6.82346516 2.76665246 1.56645323 6.81528284 12.45522368 3.99082472 6.81936790 11.08957565 1.58737536 6.82585647 9.70882520 3.98803979 6.82818008 9.70562508 8.78241484 6.82465079 8.32371063 6.39092448 6.83699778 6.93327777 8.78820053 6.82284402 11.08735494 6.39083519 6.82720537 7.21915399 3.38085654 9.61285619 7.21892604 4.89742201 9.24178225 5.17876793 4.13942540 9.39130426 3.78462063 4.90250045 9.32184082 6.76275665 4.22841341 9.79997579 4.21502468 4.04925919 9.11780284 8.47653423 4.47446691 11.73248052 6.44186374 5.72030062 12.51234395 7.04099305 4.53585386 11.94818449 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4764 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4221541E+04 (-0.2538610E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14403.759920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792677 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -400391.38321824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29286686 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00098346 eigenvalues EBANDS = 2458.08799641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.54065427 eV energy without entropy = 4221.53967081 energy(sigma->0) = 4221.54032645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4326274E+04 (-0.3929754E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14403.759920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792677 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -400391.38321824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29286686 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00270690 eigenvalues EBANDS = -1868.18220231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.73323481 eV energy without entropy = -104.73052791 energy(sigma->0) = -104.73233251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3216316E+03 (-0.3011544E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14403.759920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792677 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -400391.38321824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29286686 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00944424 eigenvalues EBANDS = -2189.82592729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.36480865 eV energy without entropy = -426.37425288 energy(sigma->0) = -426.36795673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8511469E+01 (-0.8358069E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14403.759920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792677 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -400391.38321824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29286686 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01621496 eigenvalues EBANDS = -2198.34416690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87627754 eV energy without entropy = -434.89249250 energy(sigma->0) = -434.88168252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2875714E+00 (-0.2868994E+00) number of electron 674.0000014 magnetization 69.8848731 augmentation part 188.3715578 magnetization 53.5962376 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14403.759920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10103E+02 rms(broyden)= 0.10103E+02 rms(prec ) = 0.10176E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792677 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -400391.38321824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29286686 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01618476 eigenvalues EBANDS = -2198.63170805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.16384889 eV energy without entropy = -435.18003365 energy(sigma->0) = -435.16924381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.4597388E+02 (-0.1069990E+02) number of electron 674.0000015 magnetization 67.1194774 augmentation part 199.5525106 magnetization 51.3383968 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.904974 electrons x Angstroem Tr[quadrupol] -14389.617133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023960 eV added-field ion interaction 19.098173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73544E+01 rms(broyden)= 0.73538E+01 rms(prec ) = 0.79137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8868 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.72639561 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399538.98364297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.53437025 PAW double counting = 52187.35451577 -50479.57804580 entropy T*S EENTRO = 0.00590767 eigenvalues EBANDS = -2939.29164017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18996432 eV energy without entropy = -389.19587200 energy(sigma->0) = -389.19193355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11458 total energy-change (2. order) :-0.4515988E+03 (-0.4845992E+02) number of electron 674.0000013 magnetization 65.5800102 augmentation part 180.7247259 magnetization 44.7556456 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -6.897555 electrons x Angstroem Tr[quadrupol] -14395.842790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.391870 eV added-field ion interaction -392.520494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15344E+02 rms(broyden)= 0.15344E+02 rms(prec ) = 0.20725E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5970 1.0488 0.1452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 959.73981835 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -400410.94678245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.34617923 PAW double counting = 56065.60446849 -54390.15398344 entropy T*S EENTRO = 0.01025841 eigenvalues EBANDS = -2066.43094441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -840.78881052 eV energy without entropy = -840.79906893 energy(sigma->0) = -840.79222999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10001 total energy-change (2. order) : 0.3425974E+03 (-0.1205181E+02) number of electron 674.0000015 magnetization 62.7109752 augmentation part 195.5701685 magnetization 50.4066897 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 2.222955 electrons x Angstroem Tr[quadrupol] -14405.960693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.144567 eV added-field ion interaction 106.604665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92020E+01 rms(broyden)= 0.92017E+01 rms(prec ) = 0.10341E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6279 1.3958 0.3329 0.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.11228018 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -400129.36371772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.95697783 PAW double counting = 58055.05819688 -56404.55517868 entropy T*S EENTRO = -0.01031680 eigenvalues EBANDS = -2480.43185854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.19144155 eV energy without entropy = -498.18112475 energy(sigma->0) = -498.18800262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10149 total energy-change (2. order) : 0.8273679E+02 (-0.6805051E+01) number of electron 674.0000015 magnetization 60.0985512 augmentation part 200.3393793 magnetization 49.1350053 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.333350 electrons x Angstroem Tr[quadrupol] -14382.654933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003251 eV added-field ion interaction -11.013243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57233E+01 rms(broyden)= 0.57231E+01 rms(prec ) = 0.76056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 1.7015 0.6542 0.3728 0.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.63568797 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399493.40568177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79753400 PAW double counting = 60880.56531952 -59260.62079544 entropy T*S EENTRO = -0.02069238 eigenvalues EBANDS = -2890.44819840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45465121 eV energy without entropy = -415.43395883 energy(sigma->0) = -415.44775375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10360 total energy-change (2. order) : 0.2098404E+02 (-0.4285698E+01) number of electron 674.0000015 magnetization 58.3984094 augmentation part 199.7773942 magnetization 43.6477711 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -2.632641 electrons x Angstroem Tr[quadrupol] -14413.171549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.202764 eV added-field ion interaction -63.412960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45206E+01 rms(broyden)= 0.45203E+01 rms(prec ) = 0.64573E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6881 1.8411 0.5632 0.5632 0.3489 0.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.03645825 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -400183.33270261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.73290343 PAW double counting = 61423.34780686 -59796.38310392 entropy T*S EENTRO = -0.02215920 eigenvalues EBANDS = -2135.89199175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.47061365 eV energy without entropy = -394.44845445 energy(sigma->0) = -394.46322725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10266 total energy-change (2. order) : 0.1251679E+02 (-0.2244396E+01) number of electron 674.0000016 magnetization 56.8227490 augmentation part 199.4499527 magnetization 40.0429434 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.289400 electrons x Angstroem Tr[quadrupol] -14424.831750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048639 eV added-field ion interaction -50.293532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41464E+01 rms(broyden)= 0.41462E+01 rms(prec ) = 0.50871E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6592 2.0983 0.6421 0.4305 0.4305 0.1249 0.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.31001153 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -400427.81115975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.60792069 PAW double counting = 61945.71019128 -60320.41780448 entropy T*S EENTRO = -0.01537790 eigenvalues EBANDS = -1892.37978322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.95382654 eV energy without entropy = -381.93844864 energy(sigma->0) = -381.94870057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9998 total energy-change (2. order) : 0.8901417E+01 (-0.7280023E+00) number of electron 674.0000015 magnetization 55.7679621 augmentation part 200.4936563 magnetization 39.3176916 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.419201 electrons x Angstroem Tr[quadrupol] -14416.127800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005141 eV added-field ion interaction -20.103338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26168E+01 rms(broyden)= 0.26160E+01 rms(prec ) = 0.32608E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6378 2.0761 0.5347 0.5347 0.4667 0.4667 0.1245 0.2610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.54370353 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -400222.22545834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27308306 PAW double counting = 62676.10153510 -61059.45966254 entropy T*S EENTRO = 0.00332439 eigenvalues EBANDS = -2108.33110982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.05240932 eV energy without entropy = -373.05573371 energy(sigma->0) = -373.05351745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) :-0.8843355E+00 (-0.3692833E+00) number of electron 674.0000015 magnetization 55.0537572 augmentation part 200.8213762 magnetization 39.2456232 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.046153 electrons x Angstroem Tr[quadrupol] -14409.700576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 1.800205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21521E+01 rms(broyden)= 0.21521E+01 rms(prec ) = 0.26535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6064 2.0753 0.5744 0.5744 0.4711 0.4711 0.1246 0.3225 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.45232466 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -400068.01880201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.44414594 PAW double counting = 62570.57021356 -60953.82248994 entropy T*S EENTRO = -0.00110546 eigenvalues EBANDS = -2283.60320681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.93674477 eV energy without entropy = -373.93563931 energy(sigma->0) = -373.93637629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10148 total energy-change (2. order) : 0.4714398E+00 (-0.1371124E+00) number of electron 674.0000015 magnetization 53.5154219 augmentation part 200.8888798 magnetization 37.5195320 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.203371 electrons x Angstroem Tr[quadrupol] -14405.471713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001210 eV added-field ion interaction 6.718978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13560E+01 rms(broyden)= 0.13559E+01 rms(prec ) = 0.15298E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6387 2.1049 0.8308 0.8308 0.4520 0.4520 0.4967 0.1246 0.2613 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.36995068 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399984.51799878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.79268943 PAW double counting = 62539.90454715 -60923.00841464 entropy T*S EENTRO = -0.01128861 eigenvalues EBANDS = -2370.03696551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.46530497 eV energy without entropy = -373.45401637 energy(sigma->0) = -373.46154210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) :-0.5001236E+01 (-0.1512528E+00) number of electron 674.0000015 magnetization 51.2369495 augmentation part 201.0794752 magnetization 35.4156936 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.488108 electrons x Angstroem Tr[quadrupol] -14398.947328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006970 eV added-field ion interaction 27.776857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12673E+01 rms(broyden)= 0.12672E+01 rms(prec ) = 0.14125E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6504 2.0731 1.0318 1.0318 0.5312 0.5312 0.3601 0.3601 0.1246 0.2475 0.2127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.42206963 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399850.10578595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.89931588 PAW double counting = 62591.90667223 -60975.57977369 entropy T*S EENTRO = -0.00612782 eigenvalues EBANDS = -2526.04508629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.46654071 eV energy without entropy = -378.46041289 energy(sigma->0) = -378.46449810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10615 total energy-change (2. order) :-0.5793155E+01 (-0.1565391E+00) number of electron 674.0000015 magnetization 48.4262822 augmentation part 200.9925034 magnetization 33.1679152 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.779777 electrons x Angstroem Tr[quadrupol] -14396.041855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017789 eV added-field ion interaction 56.007789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13148E+01 rms(broyden)= 0.13148E+01 rms(prec ) = 0.15849E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6670 1.5833 1.5833 1.1164 0.6635 0.6635 0.4176 0.4176 0.1246 0.2855 0.2855 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.64218217 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399786.23693660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.54392239 PAW double counting = 62576.93555323 -60959.12434492 entropy T*S EENTRO = -0.01864984 eigenvalues EBANDS = -2622.04359752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.25969578 eV energy without entropy = -384.24104595 energy(sigma->0) = -384.25347917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11195 total energy-change (2. order) :-0.5165993E+01 (-0.2201537E+00) number of electron 674.0000015 magnetization 46.8662979 augmentation part 200.6217195 magnetization 32.2332969 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.980341 electrons x Angstroem Tr[quadrupol] -14395.979154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028117 eV added-field ion interaction 73.338358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96619E+00 rms(broyden)= 0.96612E+00 rms(prec ) = 0.10413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6701 1.8608 1.8608 0.6679 0.6679 0.7470 0.6921 0.3657 0.3657 0.1246 0.2656 0.2307 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.96242342 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399792.00443809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.37342004 PAW double counting = 62490.91535676 -60870.12218613 entropy T*S EENTRO = 0.00001166 eigenvalues EBANDS = -2638.59245222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.42568926 eV energy without entropy = -389.42570092 energy(sigma->0) = -389.42569314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10196 total energy-change (2. order) :-0.1532445E+01 (-0.4721101E-01) number of electron 674.0000015 magnetization 46.5565278 augmentation part 200.7486236 magnetization 31.9924555 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.101387 electrons x Angstroem Tr[quadrupol] -14394.727674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035489 eV added-field ion interaction 56.104556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91018E+00 rms(broyden)= 0.90940E+00 rms(prec ) = 0.95665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6311 1.8916 1.8916 0.6622 0.6622 0.7152 0.7152 0.3563 0.3563 0.2681 0.1246 0.2070 0.1769 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.72124937 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399793.12881221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.29682607 PAW double counting = 62481.31955088 -60860.04163613 entropy T*S EENTRO = -0.00852441 eigenvalues EBANDS = -2621.15896276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.95813388 eV energy without entropy = -390.94960947 energy(sigma->0) = -390.95529241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10276 total energy-change (2. order) : 0.1709107E+00 (-0.1062615E-01) number of electron 674.0000015 magnetization 43.8033627 augmentation part 200.4887358 magnetization 29.5050176 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.056847 electrons x Angstroem Tr[quadrupol] -14395.613219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032676 eV added-field ion interaction 69.601942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63078E+00 rms(broyden)= 0.63017E+00 rms(prec ) = 0.64664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6528 1.9781 1.9781 0.6803 0.6803 0.7563 0.7563 0.4465 0.4465 0.4187 0.1246 0.2536 0.2536 0.1931 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.22144820 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399800.18389434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.28038587 PAW double counting = 62479.50350779 -60858.42021762 entropy T*S EENTRO = -0.00995163 eigenvalues EBANDS = -2627.22067670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.78722315 eV energy without entropy = -390.77727152 energy(sigma->0) = -390.78390594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11972 total energy-change (2. order) :-0.4056588E+01 (-0.6886322E-01) number of electron 674.0000015 magnetization 39.5687079 augmentation part 200.6061356 magnetization 26.1550572 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 1.148630 electrons x Angstroem Tr[quadrupol] -14393.896478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038598 eV added-field ion interaction 75.646566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69369E+00 rms(broyden)= 0.69369E+00 rms(prec ) = 0.75695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7059 2.2261 2.2261 0.9556 0.9556 0.6608 0.6608 0.7354 0.3818 0.3818 0.3909 0.1246 0.2511 0.2511 0.1996 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.26015014 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399765.23359714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.14508490 PAW double counting = 62495.06774517 -60874.63433765 entropy T*S EENTRO = -0.01462172 eigenvalues EBANDS = -2668.47640994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.84381094 eV energy without entropy = -394.82918922 energy(sigma->0) = -394.83893703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12985 total energy-change (2. order) :-0.4039834E+01 (-0.1477859E+00) number of electron 674.0000015 magnetization 35.1964154 augmentation part 200.4673194 magnetization 23.3989810 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.136996 electrons x Angstroem Tr[quadrupol] -14393.431322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037820 eV added-field ion interaction 68.095623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62568E+00 rms(broyden)= 0.62548E+00 rms(prec ) = 0.68841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7424 2.5012 2.5012 1.1539 1.1539 0.6430 0.6430 0.5778 0.5778 0.3855 0.3855 0.3547 0.1246 0.2459 0.2459 0.1970 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.70998530 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399767.26935186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.30428481 PAW double counting = 62403.65439231 -60782.83745109 entropy T*S EENTRO = -0.01319473 eigenvalues EBANDS = -2660.47448514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.88364510 eV energy without entropy = -398.87045037 energy(sigma->0) = -398.87924686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12933 total energy-change (2. order) :-0.4233520E+01 (-0.1423947E+00) number of electron 674.0000015 magnetization 31.1956674 augmentation part 200.2930906 magnetization 20.9086424 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 1.060535 electrons x Angstroem Tr[quadrupol] -14393.617760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032905 eV added-field ion interaction 54.023549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54953E+00 rms(broyden)= 0.54950E+00 rms(prec ) = 0.60091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7888 3.5292 2.2920 1.2519 1.2519 0.6451 0.6451 0.6500 0.6500 0.3960 0.3960 0.4181 0.1246 0.2787 0.2468 0.2468 0.1888 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.64282705 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399785.16040467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.24847408 PAW double counting = 62300.51917283 -60678.84207161 entropy T*S EENTRO = -0.01416840 eigenvalues EBANDS = -2630.55316944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.11716485 eV energy without entropy = -403.10299646 energy(sigma->0) = -403.11244205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12749 total energy-change (2. order) :-0.3611356E+01 (-0.1085682E+00) number of electron 674.0000015 magnetization 27.2249361 augmentation part 200.1308242 magnetization 18.4553439 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.908059 electrons x Angstroem Tr[quadrupol] -14394.201455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024123 eV added-field ion interaction 43.547141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66757E+00 rms(broyden)= 0.66755E+00 rms(prec ) = 0.78554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8238 4.3854 2.2990 1.3246 1.3246 0.6581 0.6581 0.6749 0.6749 0.5155 0.3923 0.3923 0.1246 0.3154 0.2499 0.2499 0.1869 0.1951 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.17520033 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399803.39256180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.69097589 PAW double counting = 62223.20226753 -60601.00298432 entropy T*S EENTRO = -0.02386109 eigenvalues EBANDS = -2603.41973249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.72852065 eV energy without entropy = -406.70465956 energy(sigma->0) = -406.72056695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12612 total energy-change (2. order) :-0.2354127E+01 (-0.9146378E-01) number of electron 674.0000015 magnetization 24.9729505 augmentation part 200.0062750 magnetization 17.9770418 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.706510 electrons x Angstroem Tr[quadrupol] -14395.468878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014603 eV added-field ion interaction 31.773641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74237E+00 rms(broyden)= 0.74236E+00 rms(prec ) = 0.92188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7967 4.4882 2.3308 1.3446 1.3446 0.6646 0.6646 0.6701 0.6701 0.5318 0.3909 0.3909 0.1246 0.3125 0.2529 0.2529 0.2129 0.1951 0.1862 0.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.41121992 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399830.14012386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.11121953 PAW double counting = 62147.72285400 -60525.19916235 entropy T*S EENTRO = -0.02595203 eigenvalues EBANDS = -2566.00487834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08264784 eV energy without entropy = -409.05669581 energy(sigma->0) = -409.07399716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11505 total energy-change (2. order) :-0.8042299E+00 (-0.2835691E-01) number of electron 674.0000015 magnetization 25.2147602 augmentation part 199.9447446 magnetization 19.2562903 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.640099 electrons x Angstroem Tr[quadrupol] -14398.092019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011987 eV added-field ion interaction 53.614620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64862E+00 rms(broyden)= 0.64862E+00 rms(prec ) = 0.78238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7914 4.4857 2.3006 1.3230 1.3230 0.5548 0.6647 0.6647 0.6868 0.6868 0.5736 0.3881 0.3881 0.1246 0.3249 0.2795 0.2461 0.2461 0.1978 0.1869 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.25481553 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399855.24551542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.47900484 PAW double counting = 62095.44702600 -60472.71985937 entropy T*S EENTRO = -0.02133041 eigenvalues EBANDS = -2563.12319419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88687772 eV energy without entropy = -409.86554731 energy(sigma->0) = -409.87976759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10496 total energy-change (2. order) :-0.6527833E-01 (-0.1313092E-02) number of electron 674.0000015 magnetization 25.9037946 augmentation part 199.9480637 magnetization 19.8232147 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.687010 electrons x Angstroem Tr[quadrupol] -14398.647277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013808 eV added-field ion interaction 69.842582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62984E+00 rms(broyden)= 0.62984E+00 rms(prec ) = 0.75220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7993 4.4793 2.2986 1.1981 1.3033 1.3033 0.6678 0.6678 0.7119 0.7119 0.5975 0.3883 0.3883 0.1246 0.3230 0.2796 0.2796 0.2436 0.2436 0.1997 0.1897 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.48095602 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399852.82923745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36960322 PAW double counting = 62100.16279425 -60477.44993899 entropy T*S EENTRO = -0.02249848 eigenvalues EBANDS = -2581.70600993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.95215605 eV energy without entropy = -409.92965757 energy(sigma->0) = -409.94465656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) : 0.1059916E+00 (-0.1591225E-02) number of electron 674.0000015 magnetization 26.4093177 augmentation part 199.9670823 magnetization 20.0123273 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.726674 electrons x Angstroem Tr[quadrupol] -14398.317096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015449 eV added-field ion interaction 80.379344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69574E+00 rms(broyden)= 0.69574E+00 rms(prec ) = 0.85299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7939 4.4830 2.3131 1.6051 1.3060 1.3060 0.6726 0.6726 0.7101 0.7101 0.5975 0.3858 0.3858 0.1246 0.3067 0.3067 0.3069 0.2521 0.2521 0.2108 0.1952 0.1863 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.01607751 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399842.51434647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50665758 PAW double counting = 62104.12124739 -60481.42349280 entropy T*S EENTRO = -0.02238165 eigenvalues EBANDS = -2602.57210130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84616442 eV energy without entropy = -409.82378278 energy(sigma->0) = -409.83870387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) : 0.2863417E+00 (-0.8390020E-03) number of electron 674.0000015 magnetization 26.9735121 augmentation part 199.9755968 magnetization 20.3476899 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.747794 electrons x Angstroem Tr[quadrupol] -14398.185569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016360 eV added-field ion interaction 87.177775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73870E+00 rms(broyden)= 0.73870E+00 rms(prec ) = 0.91961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7989 4.4897 2.1600 2.3310 1.3144 1.3144 0.6815 0.6815 0.7014 0.7014 0.5942 0.3849 0.3849 0.3653 0.3653 0.1246 0.3059 0.2533 0.2533 0.2123 0.1939 0.1862 0.1882 0.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.81359814 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399836.40171855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.84242023 PAW double counting = 62102.22002484 -60479.50008963 entropy T*S EENTRO = -0.02277653 eigenvalues EBANDS = -2615.55345648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.55982268 eV energy without entropy = -409.53704615 energy(sigma->0) = -409.55223050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10772 total energy-change (2. order) : 0.2584310E+00 (-0.6270210E-03) number of electron 674.0000015 magnetization 26.7911423 augmentation part 199.9810661 magnetization 19.8992475 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.766150 electrons x Angstroem Tr[quadrupol] -14398.026203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017173 eV added-field ion interaction 91.603580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76454E+00 rms(broyden)= 0.76454E+00 rms(prec ) = 0.96061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8471 4.4636 3.2993 2.3305 1.3252 1.3252 0.6838 0.6838 0.6877 0.6877 0.5840 0.5840 0.5936 0.3897 0.3897 0.3538 0.1246 0.3142 0.2726 0.2466 0.2466 0.1987 0.1883 0.1854 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1445.23858991 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399831.89842262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.14064674 PAW double counting = 62102.48631695 -60479.74385919 entropy T*S EENTRO = -0.02392426 eigenvalues EBANDS = -2624.54291454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.30139171 eV energy without entropy = -409.27746745 energy(sigma->0) = -409.29341695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10133 total energy-change (2. order) : 0.7463973E-01 (-0.8394166E-04) number of electron 674.0000015 magnetization 29.6249125 augmentation part 199.9795011 magnetization 22.8289075 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.761867 electrons x Angstroem Tr[quadrupol] -14398.080858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016981 eV added-field ion interaction 91.091493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76481E+00 rms(broyden)= 0.76481E+00 rms(prec ) = 0.95975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9733 6.1130 4.4663 2.2915 1.3445 1.3445 0.9454 0.9454 0.6505 0.6505 0.7265 0.7265 0.6608 0.3911 0.3911 0.3789 0.3789 0.1246 0.3024 0.2478 0.2478 0.2584 0.1981 0.1864 0.1860 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1444.72669414 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399832.55961055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.21159282 PAW double counting = 62100.77840884 -60478.03342728 entropy T*S EENTRO = -0.02353275 eigenvalues EBANDS = -2623.36905251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.22675198 eV energy without entropy = -409.20321923 energy(sigma->0) = -409.21890773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15871 total energy-change (2. order) : 0.3052130E+00 (-0.5687469E-02) number of electron 674.0000015 magnetization 32.8842702 augmentation part 199.9645908 magnetization 24.5978703 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.809666 electrons x Angstroem Tr[quadrupol] -14397.892088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019179 eV added-field ion interaction 96.806577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67069E+00 rms(broyden)= 0.67069E+00 rms(prec ) = 0.82534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0991 9.2370 4.7379 2.2338 1.3311 1.3311 1.1054 1.1054 0.8017 0.8017 0.6533 0.6533 0.6658 0.4535 0.4535 0.3927 0.3927 0.1246 0.3190 0.2954 0.2466 0.2466 0.2482 0.1982 0.1873 0.1851 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1450.43958028 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399834.71422554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.57488184 PAW double counting = 62128.97977872 -60506.28014414 entropy T*S EENTRO = -0.02044039 eigenvalues EBANDS = -2626.94314500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.92153893 eV energy without entropy = -408.90109854 energy(sigma->0) = -408.91472547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16962 total energy-change (2. order) :-0.2993036E+00 (-0.1028347E-01) number of electron 674.0000015 magnetization 33.4992892 augmentation part 199.9492931 magnetization 23.9439283 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.842136 electrons x Angstroem Tr[quadrupol] -14397.975331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020748 eV added-field ion interaction 100.688793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62628E+00 rms(broyden)= 0.62627E+00 rms(prec ) = 0.71394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0541 9.1133 4.7436 2.2343 1.3343 1.3343 1.0991 1.0991 0.7979 0.7979 0.6533 0.6533 0.6707 0.4526 0.4526 0.3927 0.3927 0.1246 0.3186 0.2953 0.2466 0.2466 0.2483 0.1982 0.1873 0.1851 0.1747 0.0153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1454.32022724 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399840.81532170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.50117484 PAW double counting = 62156.38252458 -60533.79333511 entropy T*S EENTRO = -0.01220586 eigenvalues EBANDS = -2624.84608184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.22084255 eV energy without entropy = -409.20863669 energy(sigma->0) = -409.21677393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11334 total energy-change (2. order) :-0.3373040E+00 (-0.3236608E-03) number of electron 674.0000015 magnetization 18.5259480 augmentation part 199.9507556 magnetization 8.7943900 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.852110 electrons x Angstroem Tr[quadrupol] -14397.881271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021242 eV added-field ion interaction 101.881332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63188E+00 rms(broyden)= 0.63188E+00 rms(prec ) = 0.71442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 7.3231 3.1977 3.1977 2.2173 1.5275 1.5275 0.8972 0.8972 0.8239 0.7327 0.7327 0.6506 0.6506 0.5058 0.4623 0.3917 0.3917 0.1246 0.3302 0.3032 0.2471 0.2471 0.2535 0.1981 0.2044 0.1872 0.1853 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1455.51227207 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399839.56718424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.19468128 PAW double counting = 62161.61400804 -60539.03743522 entropy T*S EENTRO = -0.01225446 eigenvalues EBANDS = -2627.30440929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.55814651 eV energy without entropy = -409.54589205 energy(sigma->0) = -409.55406169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2597136E+01 (-0.1522828E+00) number of electron 674.0000015 magnetization 6.0837977 augmentation part 199.8509767 magnetization 2.6456218 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.355227 electrons x Angstroem Tr[quadrupol] -14400.668627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003692 eV added-field ion interaction 21.274860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69377E+00 rms(broyden)= 0.69372E+00 rms(prec ) = 0.76961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 9.8784 3.8794 3.8794 2.2717 1.5396 1.5396 0.8862 0.8862 0.7623 0.7623 0.6501 0.6501 0.6315 0.6315 0.4802 0.3910 0.3910 0.3505 0.1246 0.3019 0.2807 0.2476 0.2476 0.2555 0.1982 0.1746 0.1845 0.1876 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.92335108 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399909.43312650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.72978481 PAW double counting = 62019.70295434 -60396.81345729 entropy T*S EENTRO = -0.00616786 eigenvalues EBANDS = -2477.30079607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15528218 eV energy without entropy = -412.14911433 energy(sigma->0) = -412.15322623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17912 total energy-change (2. order) :-0.1572131E+01 (-0.7193240E-01) number of electron 674.0000015 magnetization 3.3828140 augmentation part 199.8454913 magnetization 2.3937803 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.061757 electrons x Angstroem Tr[quadrupol] -14404.518275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction 2.408840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44449E+00 rms(broyden)= 0.44447E+00 rms(prec ) = 0.48055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 11.9934 3.7039 3.7039 2.2551 1.5406 1.5406 0.8909 0.8909 0.7897 0.7897 0.6510 0.6510 0.6033 0.6033 0.5212 0.3903 0.3903 0.3427 0.3427 0.1246 0.3151 0.2829 0.2470 0.2470 0.2510 0.1981 0.1747 0.1842 0.1874 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.06091106 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399956.27942084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36969725 PAW double counting = 61899.53500702 -60276.28532310 entropy T*S EENTRO = 0.00823468 eigenvalues EBANDS = -2412.17869475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.72741337 eV energy without entropy = -413.73564805 energy(sigma->0) = -413.73015826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16639 total energy-change (2. order) :-0.8169548E+00 (-0.8725212E-02) number of electron 674.0000015 magnetization 6.0991798 augmentation part 199.8568516 magnetization 5.7083265 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.032869 electrons x Angstroem Tr[quadrupol] -14405.667131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -0.987848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40433E+00 rms(broyden)= 0.40432E+00 rms(prec ) = 0.44209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 12.3805 3.5363 3.5363 2.1278 1.6216 1.6216 1.0279 1.0279 0.8130 0.8130 0.6461 0.6461 0.6351 0.6351 0.6081 0.5554 0.4463 0.3914 0.3914 0.1246 0.3377 0.3016 0.2473 0.2473 0.2548 0.2548 0.1982 0.1747 0.1867 0.1861 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66430252 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399965.34921594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62149140 PAW double counting = 61903.22869299 -60280.14251513 entropy T*S EENTRO = 0.00681631 eigenvalues EBANDS = -2399.61611559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.54436814 eV energy without entropy = -414.55118445 energy(sigma->0) = -414.54664024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16453 total energy-change (2. order) :-0.3680616E+00 (-0.6356620E-02) number of electron 674.0000015 magnetization 6.5039268 augmentation part 199.8870632 magnetization 5.5659831 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.042687 electrons x Angstroem Tr[quadrupol] -14405.582089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -1.028214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35845E+00 rms(broyden)= 0.35844E+00 rms(prec ) = 0.39756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2204 14.2025 3.6267 3.6267 1.8858 1.8080 1.8080 1.1355 1.1355 0.9151 0.9151 0.6480 0.6480 0.6655 0.6655 0.5962 0.5962 0.3912 0.3912 0.4255 0.3536 0.1246 0.2952 0.2952 0.2472 0.2472 0.2546 0.2234 0.1982 0.1747 0.1870 0.1856 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62391550 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399959.78290982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20660063 PAW double counting = 61978.38797132 -60355.93136013 entropy T*S EENTRO = 0.00595284 eigenvalues EBANDS = -2404.46477538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91242974 eV energy without entropy = -414.91838258 energy(sigma->0) = -414.91441402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16570 total energy-change (2. order) :-0.5147275E+00 (-0.6882626E-02) number of electron 674.0000015 magnetization 4.1836485 augmentation part 199.9440857 magnetization 3.2180613 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.076103 electrons x Angstroem Tr[quadrupol] -14406.425235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction -4.557879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34029E+00 rms(broyden)= 0.34028E+00 rms(prec ) = 0.37027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2565 16.1516 3.5813 3.5813 1.9446 1.9446 1.7064 1.1405 1.1405 0.9893 0.9893 0.6488 0.6488 0.6692 0.6692 0.5901 0.5901 0.3911 0.3911 0.4178 0.3937 0.1246 0.3404 0.3053 0.2472 0.2472 0.2618 0.2472 0.1982 0.1747 0.1877 0.1877 0.1839 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.09413376 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399955.61986341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57069099 PAW double counting = 62030.07553351 -60408.35393341 entropy T*S EENTRO = 0.00727553 eigenvalues EBANDS = -2404.24316951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42715725 eV energy without entropy = -415.43443277 energy(sigma->0) = -415.42958242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16170 total energy-change (2. order) :-0.3909344E+00 (-0.5397921E-02) number of electron 674.0000015 magnetization 1.8694916 augmentation part 200.0006799 magnetization 1.3074479 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.080904 electrons x Angstroem Tr[quadrupol] -14407.143392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -6.293705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22921E+00 rms(broyden)= 0.22920E+00 rms(prec ) = 0.24252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3122 18.4615 3.4300 3.4300 2.0813 2.0813 1.5801 1.2682 1.2682 1.0301 1.0301 0.7428 0.7428 0.6483 0.6483 0.6048 0.6048 0.5292 0.3914 0.3914 0.4085 0.4085 0.1246 0.3133 0.3029 0.2473 0.2473 0.2554 0.2456 0.1982 0.1869 0.1858 0.1824 0.1747 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.35828617 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399951.73650334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.01205111 PAW double counting = 62030.82475463 -60409.49412179 entropy T*S EENTRO = 0.00539531 eigenvalues EBANDS = -2405.83012901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81809162 eV energy without entropy = -415.82348693 energy(sigma->0) = -415.81989006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15554 total energy-change (2. order) :-0.3742883E+00 (-0.3430019E-02) number of electron 674.0000015 magnetization 1.7389866 augmentation part 200.0527152 magnetization 1.6330632 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.088258 electrons x Angstroem Tr[quadrupol] -14407.208572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction -7.392481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20084E+00 rms(broyden)= 0.20084E+00 rms(prec ) = 0.21622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 19.1820 3.4183 3.4183 2.1115 2.1115 1.5744 1.4298 1.4298 0.9966 0.9966 0.7910 0.7910 0.6484 0.6484 0.5815 0.5815 0.5541 0.3915 0.3915 0.4398 0.4398 0.1246 0.3344 0.3134 0.2961 0.2472 0.2472 0.2570 0.2414 0.1982 0.1747 0.1868 0.1861 0.1824 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.25947372 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399933.97067350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46501499 PAW double counting = 62022.56062653 -60401.47950244 entropy T*S EENTRO = 0.00386641 eigenvalues EBANDS = -2422.07336099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19237997 eV energy without entropy = -416.19624638 energy(sigma->0) = -416.19366878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13985 total energy-change (2. order) :-0.2086298E+00 (-0.1192034E-02) number of electron 674.0000015 magnetization 2.2474360 augmentation part 200.0762474 magnetization 2.1570711 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.057136 electrons x Angstroem Tr[quadrupol] -14406.871255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction -4.785707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16845E+00 rms(broyden)= 0.16845E+00 rms(prec ) = 0.17749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 19.5570 3.4199 3.4199 2.1535 2.1535 1.5482 1.5482 1.5202 0.9849 0.9849 0.8367 0.8367 0.6481 0.6481 0.6015 0.6015 0.5657 0.5657 0.3913 0.3913 0.4166 0.4003 0.1246 0.3280 0.3031 0.2474 0.2474 0.2662 0.2511 0.2387 0.1982 0.1747 0.1869 0.1859 0.1823 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.86637944 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399915.79310240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.14868092 PAW double counting = 62030.75238478 -60409.79507063 entropy T*S EENTRO = 0.00431495 eigenvalues EBANDS = -2442.62677213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40100977 eV energy without entropy = -416.40532472 energy(sigma->0) = -416.40244809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13459 total energy-change (2. order) :-0.1200897E+00 (-0.9171862E-03) number of electron 674.0000015 magnetization 2.3348909 augmentation part 200.0973240 magnetization 2.1304543 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.009017 electrons x Angstroem Tr[quadrupol] -14406.437754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.755253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15857E+00 rms(broyden)= 0.15857E+00 rms(prec ) = 0.16812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 20.0465 3.3685 3.3685 2.2344 2.2344 1.6614 1.6614 1.4290 1.0105 1.0105 0.9082 0.9082 0.6484 0.6484 0.6431 0.6431 0.5912 0.5912 0.3913 0.3913 0.4202 0.4202 0.1246 0.3387 0.3025 0.2889 0.2474 0.2474 0.2537 0.2443 0.1982 0.1747 0.1865 0.1863 0.1822 0.1929 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.89692728 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399898.47749079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.94981194 PAW double counting = 62047.77726102 -60426.94736862 entropy T*S EENTRO = 0.00289760 eigenvalues EBANDS = -2463.76531322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52109949 eV energy without entropy = -416.52399709 energy(sigma->0) = -416.52206536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13559 total energy-change (2. order) :-0.6465458E-01 (-0.1027972E-02) number of electron 674.0000015 magnetization 1.7341149 augmentation part 200.1247839 magnetization 1.4965666 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.046052 electrons x Angstroem Tr[quadrupol] -14405.765739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 3.719935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14140E+00 rms(broyden)= 0.14139E+00 rms(prec ) = 0.15377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3149 20.5768 3.3034 3.3034 2.3860 2.3860 1.7448 1.7448 1.3185 1.0285 1.0285 1.0113 1.0113 0.6489 0.6489 0.6618 0.6618 0.5986 0.5986 0.3914 0.3914 0.4405 0.4405 0.3634 0.1246 0.3111 0.3111 0.2472 0.2472 0.2663 0.2607 0.2402 0.1982 0.1867 0.1861 0.1823 0.1745 0.1750 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37205553 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399873.63023622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76248648 PAW double counting = 62062.08632193 -60441.40812950 entropy T*S EENTRO = 0.00405700 eigenvalues EBANDS = -2492.81448460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58575407 eV energy without entropy = -416.58981107 energy(sigma->0) = -416.58710640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14130 total energy-change (2. order) :-0.1080516E+00 (-0.1573303E-02) number of electron 674.0000015 magnetization 1.4135468 augmentation part 200.1574014 magnetization 1.2653513 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.101841 electrons x Angstroem Tr[quadrupol] -14404.640293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000303 eV added-field ion interaction 5.491615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10105E+00 rms(broyden)= 0.10104E+00 rms(prec ) = 0.10911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 20.8939 3.2678 3.2678 2.5699 2.2193 2.2193 1.5796 1.5796 1.1493 1.1493 1.0146 1.0146 0.6488 0.6488 0.7006 0.7006 0.6134 0.6134 0.5735 0.3914 0.3914 0.4426 0.4426 0.3577 0.1246 0.3138 0.2988 0.2473 0.2473 0.2647 0.2516 0.2417 0.1982 0.1868 0.1860 0.1823 0.1747 0.1688 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.14349376 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399839.73737907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48608666 PAW double counting = 62069.74373957 -60449.20521779 entropy T*S EENTRO = 0.00261576 eigenvalues EBANDS = -2528.16931990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69380571 eV energy without entropy = -416.69642147 energy(sigma->0) = -416.69467763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13947 total energy-change (2. order) :-0.1859334E+00 (-0.1425178E-02) number of electron 674.0000015 magnetization 1.4684977 augmentation part 200.1733766 magnetization 1.3478467 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.189499 electrons x Angstroem Tr[quadrupol] -14403.602991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001051 eV added-field ion interaction 11.349272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89132E-01 rms(broyden)= 0.89129E-01 rms(prec ) = 0.10649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 21.1756 3.2389 3.2389 3.2286 2.3678 2.3678 1.5840 1.4099 1.1896 1.1896 1.0088 1.0088 0.6486 0.6486 0.7292 0.7292 0.6225 0.6225 0.6125 0.5407 0.3914 0.3914 0.4221 0.3865 0.1246 0.3306 0.3061 0.2970 0.2473 0.2473 0.2586 0.2516 0.2394 0.1982 0.1868 0.1860 0.1823 0.1747 0.1688 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.00040403 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399808.05179937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15750317 PAW double counting = 62070.96776567 -60450.46888840 entropy T*S EENTRO = 0.00250731 eigenvalues EBANDS = -2565.52940687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87973915 eV energy without entropy = -416.88224646 energy(sigma->0) = -416.88057492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12753 total energy-change (2. order) :-0.8340196E-01 (-0.8103875E-03) number of electron 674.0000015 magnetization 1.1073548 augmentation part 200.1852882 magnetization 0.9417735 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.247100 electrons x Angstroem Tr[quadrupol] -14402.529927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001786 eV added-field ion interaction 14.061767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68179E-01 rms(broyden)= 0.68177E-01 rms(prec ) = 0.79982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 21.5914 3.6330 3.2111 3.2111 2.4896 2.4896 1.6095 1.3275 1.1906 1.1906 1.0105 1.0105 0.6486 0.6486 0.7426 0.7426 0.6568 0.6568 0.6772 0.6772 0.3914 0.3914 0.4262 0.4262 0.3599 0.1246 0.3087 0.3087 0.2762 0.2472 0.2472 0.2593 0.2440 0.2411 0.1982 0.1868 0.1860 0.1823 0.1747 0.1686 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.71216338 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399783.64399122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96169869 PAW double counting = 62075.33138035 -60454.89583933 entropy T*S EENTRO = 0.00245020 eigenvalues EBANDS = -2592.47317848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96314111 eV energy without entropy = -416.96559131 energy(sigma->0) = -416.96395784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11927 total energy-change (2. order) :-0.1030009E+00 (-0.4767315E-03) number of electron 674.0000015 magnetization 0.5554344 augmentation part 200.1926011 magnetization 0.4385217 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.282971 electrons x Angstroem Tr[quadrupol] -14401.560411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002343 eV added-field ion interaction 14.414506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46563E-01 rms(broyden)= 0.46561E-01 rms(prec ) = 0.49497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 21.8507 3.8476 3.2056 3.2056 2.5433 2.5433 1.4977 1.4977 1.2112 1.2112 1.0082 1.0082 0.8303 0.8303 0.6487 0.6487 0.6821 0.6821 0.6578 0.6578 0.3914 0.3914 0.4664 0.4133 0.4133 0.1246 0.3346 0.3106 0.2943 0.2768 0.2473 0.2473 0.2558 0.2480 0.2390 0.1982 0.1868 0.1860 0.1823 0.1747 0.1687 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.06434567 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399764.65869363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76814768 PAW double counting = 62075.32654698 -60454.93930345 entropy T*S EENTRO = 0.00215984 eigenvalues EBANDS = -2611.67152038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06614198 eV energy without entropy = -417.06830182 energy(sigma->0) = -417.06686192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10942 total energy-change (2. order) :-0.4760826E-01 (-0.2365780E-03) number of electron 674.0000015 magnetization 0.2396471 augmentation part 200.1970612 magnetization 0.2224113 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.301639 electrons x Angstroem Tr[quadrupol] -14400.925454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002662 eV added-field ion interaction 13.565524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39464E-01 rms(broyden)= 0.39463E-01 rms(prec ) = 0.42838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 22.0349 4.6204 3.2105 3.2105 2.3794 2.3794 2.2809 1.2852 1.2852 1.3032 1.0030 1.0030 0.9929 0.9929 0.6486 0.6486 0.7140 0.7140 0.6489 0.6489 0.6169 0.3914 0.3914 0.4376 0.4376 0.1246 0.3775 0.3542 0.3119 0.3003 0.2473 0.2473 0.2682 0.2561 0.2432 0.2392 0.1982 0.1868 0.1860 0.1823 0.1747 0.1687 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.21504417 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399753.23087973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66632837 PAW double counting = 62074.88683310 -60454.52433559 entropy T*S EENTRO = 0.00214108 eigenvalues EBANDS = -2622.17105694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11375024 eV energy without entropy = -417.11589132 energy(sigma->0) = -417.11446393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11627 total energy-change (2. order) :-0.3202087E-01 (-0.4082702E-03) number of electron 674.0000015 magnetization 0.3819311 augmentation part 200.2008447 magnetization 0.4116517 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.326890 electrons x Angstroem Tr[quadrupol] -14399.938072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003126 eV added-field ion interaction 9.824498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36309E-01 rms(broyden)= 0.36308E-01 rms(prec ) = 0.39035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 22.1444 5.4335 3.2115 3.2115 2.5865 2.4756 2.4756 1.3097 1.3097 1.2059 1.2059 1.0044 1.0044 0.6486 0.6486 0.7841 0.7841 0.7204 0.7204 0.6487 0.6487 0.3914 0.3914 0.4676 0.4387 0.4387 0.3791 0.1246 0.3299 0.3121 0.2973 0.2473 0.2473 0.2669 0.2552 0.2432 0.2390 0.1982 0.1868 0.1860 0.1823 0.1747 0.1687 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.47355397 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399738.05615625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56107931 PAW double counting = 62080.93986550 -60460.64358694 entropy T*S EENTRO = 0.00224855 eigenvalues EBANDS = -2633.46495056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14577111 eV energy without entropy = -417.14801966 energy(sigma->0) = -417.14652063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11835 total energy-change (2. order) :-0.5697928E-01 (-0.4271912E-03) number of electron 674.0000015 magnetization 0.0295518 augmentation part 200.2008928 magnetization 0.0139945 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.332778 electrons x Angstroem Tr[quadrupol] -14399.277749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003240 eV added-field ion interaction 8.015696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28352E-01 rms(broyden)= 0.28351E-01 rms(prec ) = 0.32070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 22.2568 4.4476 2.9730 2.9730 2.4318 2.4318 1.5480 1.3568 1.3568 1.0915 1.0915 0.9123 0.6805 0.6805 0.7363 0.7363 0.5462 0.5462 0.5488 0.5488 0.4635 0.3943 0.3681 0.1229 0.3380 0.3173 0.3064 0.2769 0.2595 0.2595 0.2593 0.2439 0.2386 0.2030 0.1657 0.1684 0.1765 0.1881 0.1814 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.66463891 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399728.29608615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45858025 PAW double counting = 62088.51996274 -60468.27645008 entropy T*S EENTRO = 0.00207888 eigenvalues EBANDS = -2641.31765023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20275039 eV energy without entropy = -417.20482927 energy(sigma->0) = -417.20344335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12351 total energy-change (2. order) :-0.2441247E-01 (-0.4359049E-03) number of electron 674.0000015 magnetization 0.1311343 augmentation part 200.1791303 magnetization 0.1894150 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.268188 electrons x Angstroem Tr[quadrupol] -14399.709316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002104 eV added-field ion interaction 5.659720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22201E-01 rms(broyden)= 0.22196E-01 rms(prec ) = 0.23471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 22.0625 5.2916 2.9555 2.9555 2.2711 2.0876 2.0876 1.3058 1.3058 1.0914 1.0914 1.1887 0.6730 0.6730 0.7232 0.7232 0.5872 0.5872 0.5232 0.5232 0.4542 0.4457 0.3750 0.3687 0.1305 0.3249 0.3213 0.3037 0.2815 0.2570 0.2570 0.2615 0.2439 0.2386 0.2051 0.1656 0.1685 0.1767 0.1881 0.1814 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.30979865 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399743.65505875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50019657 PAW double counting = 62077.07304975 -60456.69592492 entropy T*S EENTRO = 0.00227756 eigenvalues EBANDS = -2623.80367704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22716286 eV energy without entropy = -417.22944042 energy(sigma->0) = -417.22792205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11092 total energy-change (2. order) :-0.2497314E-01 (-0.1334558E-03) number of electron 674.0000015 magnetization 0.1939528 augmentation part 200.1725570 magnetization 0.2208512 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.261365 electrons x Angstroem Tr[quadrupol] -14399.520456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001998 eV added-field ion interaction 4.735912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15918E-01 rms(broyden)= 0.15917E-01 rms(prec ) = 0.17360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 21.9759 6.0628 2.9517 2.9517 2.5134 2.1868 2.1868 1.4649 1.1978 1.1978 1.0995 1.0995 0.6284 0.6284 0.6998 0.6998 0.5772 0.5772 0.6258 0.6258 0.5444 0.4652 0.3949 0.1300 0.3763 0.3426 0.3246 0.1656 0.1685 0.1762 0.1816 0.1852 0.1878 0.2058 0.3009 0.2976 0.2753 0.2570 0.2570 0.2594 0.2386 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.38609622 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399742.35193313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47890187 PAW double counting = 62079.26977068 -60458.87229055 entropy T*S EENTRO = 0.00217136 eigenvalues EBANDS = -2624.20702775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25213600 eV energy without entropy = -417.25430736 energy(sigma->0) = -417.25285979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2834743E-01 (-0.1131979E-03) number of electron 674.0000015 magnetization 0.0439045 augmentation part 200.1673461 magnetization 0.0477210 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.251754 electrons x Angstroem Tr[quadrupol] -14399.453217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001854 eV added-field ion interaction 4.561767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15082E-01 rms(broyden)= 0.15082E-01 rms(prec ) = 0.16410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 22.2006 6.9203 2.9841 2.9841 2.7134 2.2534 2.2534 1.4580 1.2170 1.2170 1.1009 1.1009 0.6606 0.6606 0.7182 0.7182 0.6853 0.6853 0.6326 0.5748 0.5748 0.4651 0.4354 0.3849 0.1274 0.3642 0.3388 0.3157 0.3083 0.1656 0.1685 0.1764 0.1816 0.1858 0.1874 0.2057 0.2800 0.2578 0.2578 0.2632 0.2387 0.2438 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.21209563 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399742.56792317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45879723 PAW double counting = 62079.60476631 -60459.17986053 entropy T*S EENTRO = 0.00219391 eigenvalues EBANDS = -2623.85272811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28048343 eV energy without entropy = -417.28267734 energy(sigma->0) = -417.28121474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11375 total energy-change (2. order) :-0.4846713E-01 (-0.1010499E-03) number of electron 674.0000015 magnetization -0.0751596 augmentation part 200.1668556 magnetization -0.0537287 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.233270 electrons x Angstroem Tr[quadrupol] -14400.022050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001592 eV added-field ion interaction 16.058736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12231E-01 rms(broyden)= 0.12231E-01 rms(prec ) = 0.15162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 22.3803 7.9499 2.9680 2.9680 2.8823 2.3258 2.3258 1.3401 1.3401 1.0881 1.0881 1.1336 1.1336 0.7773 0.7773 0.6653 0.6653 0.6519 0.6519 0.5466 0.5466 0.5054 0.5054 0.1278 0.3974 0.3733 0.3681 0.3351 0.1656 0.1685 0.1766 0.1872 0.1855 0.1817 0.2057 0.3062 0.3130 0.2786 0.2576 0.2576 0.2608 0.2386 0.2439 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.70932667 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399743.11342480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41191946 PAW double counting = 62077.05337826 -60456.60794332 entropy T*S EENTRO = 0.00225638 eigenvalues EBANDS = -2634.82663851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32895056 eV energy without entropy = -417.33120694 energy(sigma->0) = -417.32970269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11533 total energy-change (2. order) :-0.6209965E-01 (-0.8535012E-04) number of electron 674.0000015 magnetization -0.1255859 augmentation part 200.1677412 magnetization -0.0928097 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.212423 electrons x Angstroem Tr[quadrupol] -14400.247753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001320 eV added-field ion interaction 19.060152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11804E-01 rms(broyden)= 0.11804E-01 rms(prec ) = 0.14773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 16.7396 7.5218 3.2103 3.2103 2.3804 2.0932 2.0932 1.2068 1.0942 1.0942 0.8762 0.8762 0.8782 0.6843 0.6843 0.6447 0.6447 0.5921 0.5410 0.5410 0.4676 0.4151 0.3787 0.1170 0.3457 0.3182 0.3075 0.3075 0.1660 0.1691 0.1755 0.1809 0.1809 0.1852 0.2172 0.2801 0.2651 0.2384 0.2427 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.71101406 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399744.56187600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34974491 PAW double counting = 62075.22342241 -60454.77507502 entropy T*S EENTRO = 0.00227279 eigenvalues EBANDS = -2636.38272866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39105021 eV energy without entropy = -417.39332300 energy(sigma->0) = -417.39180780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.3345739E-01 (-0.3971297E-04) number of electron 674.0000015 magnetization 0.0253024 augmentation part 200.1690005 magnetization 0.0613736 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.199448 electrons x Angstroem Tr[quadrupol] -14400.349334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001164 eV added-field ion interaction 19.086080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10701E-01 rms(broyden)= 0.10701E-01 rms(prec ) = 0.11245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 16.5492 8.7826 3.2850 3.2850 2.3478 2.1286 2.1286 1.3937 1.0975 1.0975 0.8947 0.8947 0.9040 0.6290 0.6290 0.7089 0.7089 0.5766 0.5766 0.5898 0.4773 0.4139 0.1068 0.3965 0.3789 0.3439 0.3113 0.3021 0.3021 0.2174 0.1660 0.1699 0.1699 0.1827 0.1827 0.1828 0.2774 0.2660 0.2385 0.2426 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.73709813 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399746.63273639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31667136 PAW double counting = 62075.64675779 -60455.21674398 entropy T*S EENTRO = 0.00234767 eigenvalues EBANDS = -2634.32007747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42450760 eV energy without entropy = -417.42685526 energy(sigma->0) = -417.42529015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11213 total energy-change (2. order) :-0.1101250E-01 (-0.3048268E-04) number of electron 674.0000015 magnetization 0.0277467 augmentation part 200.1666800 magnetization 0.0273295 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.191824 electrons x Angstroem Tr[quadrupol] -14400.392363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001076 eV added-field ion interaction 18.928799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65147E-02 rms(broyden)= 0.65143E-02 rms(prec ) = 0.75273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 16.5415 9.9055 3.2876 3.2876 2.3400 2.1719 2.1719 1.6016 1.1274 1.1274 0.9295 0.9295 0.9770 0.8236 0.6013 0.6013 0.6787 0.5807 0.5807 0.5921 0.5373 0.4765 0.4141 0.1040 0.3828 0.3583 0.3262 0.1660 0.1698 0.1698 0.1832 0.1832 0.1829 0.2173 0.3114 0.3021 0.2836 0.2836 0.2658 0.2385 0.2421 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.57990478 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399748.13052273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31077959 PAW double counting = 62076.06832658 -60455.63610781 entropy T*S EENTRO = 0.00226015 eigenvalues EBANDS = -2632.67233595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43552009 eV energy without entropy = -417.43778025 energy(sigma->0) = -417.43627348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9347 total energy-change (2. order) :-0.4914612E-02 (-0.1097993E-04) number of electron 674.0000015 magnetization 0.0175170 augmentation part 200.1668942 magnetization 0.0137923 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.183583 electrons x Angstroem Tr[quadrupol] -14400.443797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000986 eV added-field ion interaction 18.115604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56238E-02 rms(broyden)= 0.56236E-02 rms(prec ) = 0.67860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 16.5379 10.5279 3.2788 3.2788 2.3065 2.2322 2.2322 1.7152 1.1309 1.1309 0.9341 0.9341 1.0488 0.8909 0.6248 0.6248 0.6615 0.6615 0.5893 0.5560 0.5560 0.4632 0.4632 0.1062 0.4054 0.3784 0.3491 0.1661 0.1699 0.1699 0.1819 0.1819 0.1846 0.2173 0.3197 0.3121 0.3021 0.2857 0.2757 0.2658 0.2385 0.2421 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.76680071 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399749.82177874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30916792 PAW double counting = 62074.57686822 -60454.14062663 entropy T*S EENTRO = 0.00229087 eigenvalues EBANDS = -2630.17533236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44043470 eV energy without entropy = -417.44272558 energy(sigma->0) = -417.44119833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8272 total energy-change (2. order) :-0.1698135E-02 (-0.4728983E-05) number of electron 674.0000015 magnetization 0.0218095 augmentation part 200.1672230 magnetization 0.0193201 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.179905 electrons x Angstroem Tr[quadrupol] -14400.456144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000947 eV added-field ion interaction 17.215896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41630E-02 rms(broyden)= 0.41628E-02 rms(prec ) = 0.45658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 16.5799 10.9864 3.2607 3.2607 2.3051 2.3051 2.2830 1.7588 1.3240 1.1177 1.1177 0.9119 0.9119 0.9144 0.6952 0.6952 0.6099 0.6099 0.5939 0.5939 0.5888 0.5126 0.5126 0.4110 0.1033 0.3793 0.3603 0.3388 0.3109 0.3002 0.3002 0.2772 0.2658 0.2630 0.2178 0.2443 0.2385 0.2417 0.1661 0.1698 0.1698 0.1833 0.1833 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.86713135 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399750.89867146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31026601 PAW double counting = 62073.94811120 -60453.51105251 entropy T*S EENTRO = 0.00232019 eigenvalues EBANDS = -2628.20241293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44213284 eV energy without entropy = -417.44445303 energy(sigma->0) = -417.44290623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7473 total energy-change (2. order) :-0.9504138E-03 (-0.2874708E-05) number of electron 674.0000015 magnetization 0.0133172 augmentation part 200.1670097 magnetization 0.0095908 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.177542 electrons x Angstroem Tr[quadrupol] -14400.456441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000922 eV added-field ion interaction 16.460091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33628E-02 rms(broyden)= 0.33627E-02 rms(prec ) = 0.37457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1667 12.1941 6.6767 2.7704 2.7704 2.3556 2.3556 1.5998 1.5998 1.2662 0.8941 0.8941 0.8228 0.8228 0.7800 0.7325 0.5816 0.5816 0.5634 0.5395 0.5395 0.1062 0.4524 0.4006 0.1657 0.1692 0.1692 0.1833 0.1828 0.3502 0.3502 0.3476 0.3038 0.3038 0.3041 0.2935 0.2659 0.2544 0.2436 0.2414 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.11135159 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399751.76369585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31319226 PAW double counting = 62073.79903052 -60453.36120999 entropy T*S EENTRO = 0.00229965 eigenvalues EBANDS = -2626.58622673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44308325 eV energy without entropy = -417.44538290 energy(sigma->0) = -417.44384980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8996 total energy-change (2. order) : 0.3663125E-02 (-0.1387784E-04) number of electron 674.0000015 magnetization -0.0048497 augmentation part 200.1674427 magnetization -0.0030877 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.175372 electrons x Angstroem Tr[quadrupol] -14400.575101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000900 eV added-field ion interaction 16.782106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30105E-02 rms(broyden)= 0.30100E-02 rms(prec ) = 0.35455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2300 13.1923 8.6846 2.7501 2.7501 2.3528 2.3528 1.9778 1.4827 1.2749 0.8936 0.8936 0.8360 0.8360 0.8547 0.6591 0.6591 0.5629 0.5629 0.5638 0.5638 0.5347 0.1045 0.4044 0.3629 0.3545 0.3545 0.1650 0.1696 0.1696 0.1830 0.1831 0.3081 0.3081 0.2981 0.2981 0.2881 0.2660 0.2506 0.2389 0.2413 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.43338897 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399753.54317390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32738396 PAW double counting = 62073.77478315 -60453.33925422 entropy T*S EENTRO = 0.00230777 eigenvalues EBANDS = -2625.13703116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43942013 eV energy without entropy = -417.44172789 energy(sigma->0) = -417.44018938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7708 total energy-change (2. order) :-0.3423090E-02 (-0.4421631E-05) number of electron 674.0000015 magnetization 0.0036191 augmentation part 200.1687352 magnetization 0.0072348 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.175118 electrons x Angstroem Tr[quadrupol] -14400.524877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000897 eV added-field ion interaction 16.235353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16916E-02 rms(broyden)= 0.16913E-02 rms(prec ) = 0.18380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 14.0050 9.4787 2.8387 2.8387 2.3629 2.2263 2.2263 1.5361 1.2118 1.0422 0.8978 0.8978 0.8440 0.8440 0.7110 0.7110 0.5566 0.5566 0.5714 0.5714 0.5710 0.1038 0.4507 0.3984 0.1651 0.1697 0.1697 0.1827 0.1833 0.3609 0.3468 0.3468 0.3063 0.3063 0.2960 0.3014 0.2745 0.2646 0.2387 0.2458 0.2412 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.88663856 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399753.10189007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32034873 PAW double counting = 62073.81855312 -60453.38703238 entropy T*S EENTRO = 0.00231400 eigenvalues EBANDS = -2625.02395048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44284322 eV energy without entropy = -417.44515721 energy(sigma->0) = -417.44361455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7163 total energy-change (2. order) :-0.9551275E-03 (-0.1935751E-05) number of electron 674.0000015 magnetization 0.0258912 augmentation part 200.1691767 magnetization 0.0271717 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.176276 electrons x Angstroem Tr[quadrupol] -14400.483432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000909 eV added-field ion interaction 15.816733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14582E-02 rms(broyden)= 0.14579E-02 rms(prec ) = 0.18906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 13.9525 9.7995 2.8699 2.8699 2.3738 2.3266 2.3266 1.5730 1.4171 0.9069 0.9069 1.0239 0.8998 0.8998 0.7497 0.6794 0.5822 0.5822 0.5681 0.5431 0.5431 0.4844 0.1030 0.3962 0.3962 0.3606 0.3479 0.3479 0.1650 0.1693 0.1693 0.1830 0.1830 0.3071 0.3071 0.2997 0.2964 0.2718 0.2648 0.2387 0.2414 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.46800595 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399752.85114607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31911250 PAW double counting = 62074.15222846 -60453.72121014 entropy T*S EENTRO = 0.00232981 eigenvalues EBANDS = -2624.85529415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44379835 eV energy without entropy = -417.44612815 energy(sigma->0) = -417.44457495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6852 total energy-change (2. order) :-0.4891103E-03 (-0.1194935E-05) number of electron 674.0000015 magnetization 0.0232163 augmentation part 200.1686997 magnetization 0.0191755 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.177462 electrons x Angstroem Tr[quadrupol] -14400.461794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000921 eV added-field ion interaction 15.923154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14828E-02 rms(broyden)= 0.14825E-02 rms(prec ) = 0.16015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 13.8929 10.2288 2.8113 2.8113 2.4705 2.4705 2.4489 1.6345 1.6345 0.9615 0.9615 1.0271 0.8792 0.8792 0.6865 0.6865 0.7201 0.7201 0.6210 0.5631 0.5055 0.5055 0.0960 0.4362 0.4362 0.3612 0.3612 0.3606 0.1650 0.1690 0.1690 0.1825 0.1825 0.3230 0.3080 0.3001 0.3001 0.2889 0.2648 0.2603 0.2438 0.2413 0.2413 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.57441469 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399752.56508042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31922012 PAW double counting = 62074.54394639 -60454.11095543 entropy T*S EENTRO = 0.00231023 eigenvalues EBANDS = -2625.25031834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44428746 eV energy without entropy = -417.44659768 energy(sigma->0) = -417.44505753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6439 total energy-change (2. order) :-0.5550814E-03 (-0.1023624E-05) number of electron 674.0000015 magnetization 0.0016896 augmentation part 200.1685448 magnetization -0.0026080 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.178075 electrons x Angstroem Tr[quadrupol] -14400.429260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000928 eV added-field ion interaction 15.446898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12899E-02 rms(broyden)= 0.12897E-02 rms(prec ) = 0.14764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 11.1091 2.8805 2.8805 2.6665 2.5835 2.2004 1.6276 1.4655 1.4655 1.3051 1.0601 0.6992 0.6992 0.7195 0.7195 0.7291 0.6581 0.6581 0.5597 0.0858 0.4795 0.4682 0.3973 0.3973 0.1649 0.1705 0.1705 0.1825 0.3607 0.3556 0.3327 0.3002 0.3002 0.2667 0.2635 0.2370 0.2468 0.2402 0.2434 0.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.09815241 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399752.54190740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31975761 PAW double counting = 62074.47890329 -60454.04300763 entropy T*S EENTRO = 0.00231349 eigenvalues EBANDS = -2624.80122961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44484254 eV energy without entropy = -417.44715603 energy(sigma->0) = -417.44561370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6568 total energy-change (2. order) :-0.2801454E-03 (-0.5249659E-06) number of electron 674.0000015 magnetization 0.0111127 augmentation part 200.1687753 magnetization 0.0109197 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.178207 electrons x Angstroem Tr[quadrupol] -14400.426369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000929 eV added-field ion interaction 15.458273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64982E-03 rms(broyden)= 0.64930E-03 rms(prec ) = 0.77674E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 11.4200 2.7749 2.7749 3.1142 2.3774 2.2920 1.6894 1.4910 1.4910 1.3834 1.0635 0.7038 0.7038 0.7643 0.7643 0.6735 0.6735 0.6479 0.5607 0.0856 0.5291 0.4768 0.4089 0.4089 0.3895 0.1647 0.1702 0.1702 0.1826 0.3586 0.3392 0.3169 0.2993 0.2993 0.2881 0.2326 0.2653 0.2566 0.2467 0.2388 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.10952677 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399752.42959110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31908658 PAW double counting = 62074.25464434 -60453.81797361 entropy T*S EENTRO = 0.00231222 eigenvalues EBANDS = -2624.92530318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44512268 eV energy without entropy = -417.44743490 energy(sigma->0) = -417.44589342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4815 total energy-change (2. order) :-0.1646057E-03 (-0.2720743E-06) number of electron 674.0000015 magnetization 0.0104139 augmentation part 200.1686380 magnetization 0.0079673 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.178053 electrons x Angstroem Tr[quadrupol] -14400.425495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000927 eV added-field ion interaction 15.444964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61800E-03 rms(broyden)= 0.61749E-03 rms(prec ) = 0.68913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 11.4913 2.6721 2.6721 2.8564 2.8564 2.3514 2.0666 1.4968 1.4968 1.5783 1.0632 0.8551 0.8551 0.6998 0.6998 0.6984 0.6984 0.6203 0.5924 0.0850 0.5053 0.5053 0.4613 0.3997 0.3997 0.1647 0.1702 0.1702 0.1823 0.3711 0.3523 0.3305 0.3039 0.3039 0.2198 0.2879 0.2661 0.2661 0.2392 0.2507 0.2434 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.09621871 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399752.47829474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31938274 PAW double counting = 62074.33357084 -60453.89685996 entropy T*S EENTRO = 0.00231353 eigenvalues EBANDS = -2624.86379371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44528729 eV energy without entropy = -417.44760082 energy(sigma->0) = -417.44605847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) :-0.1181712E-03 (-0.1251529E-06) number of electron 674.0000015 magnetization 0.0023290 augmentation part 200.1686389 magnetization -0.0000945 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.178300 electrons x Angstroem Tr[quadrupol] -14400.394468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000930 eV added-field ion interaction 14.934432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48149E-03 rms(broyden)= 0.48085E-03 rms(prec ) = 0.49504E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 11.7217 3.5225 2.8482 2.8482 2.4286 2.4286 2.1626 1.5634 1.4837 1.4837 1.1391 1.0122 0.6953 0.6953 0.7400 0.7400 0.7019 0.7019 0.6561 0.5844 0.0860 0.4793 0.4793 0.4778 0.1646 0.1702 0.1702 0.1823 0.3754 0.3654 0.3501 0.3361 0.3361 0.2220 0.2981 0.2981 0.2877 0.2877 0.2647 0.2522 0.2468 0.2434 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.58568424 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399752.43558890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31942783 PAW double counting = 62074.31668209 -60453.87996034 entropy T*S EENTRO = 0.00231275 eigenvalues EBANDS = -2624.39613843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44540546 eV energy without entropy = -417.44771821 energy(sigma->0) = -417.44617638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3985 total energy-change (2. order) :-0.8171210E-04 (-0.1252627E-06) number of electron 674.0000015 magnetization 0.0023300 augmentation part 200.1687246 magnetization 0.0016719 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.178291 electrons x Angstroem Tr[quadrupol] -14400.393433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000930 eV added-field ion interaction 14.933619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20377E-03 rms(broyden)= 0.20226E-03 rms(prec ) = 0.23586E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0913 11.7439 3.9414 2.8871 2.8871 2.3881 2.3515 2.2164 1.5684 1.4854 1.4854 1.1155 1.1155 0.7372 0.7372 0.8207 0.7493 0.7493 0.6604 0.6132 0.6132 0.6120 0.0862 0.4679 0.4679 0.4206 0.1645 0.1702 0.1702 0.1817 0.3784 0.3784 0.3552 0.3449 0.3283 0.3011 0.3011 0.2179 0.2862 0.2716 0.2646 0.2392 0.2515 0.2468 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.58487188 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399752.40302625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31919945 PAW double counting = 62074.26167845 -60453.82526572 entropy T*S EENTRO = 0.00231391 eigenvalues EBANDS = -2624.42743419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44548717 eV energy without entropy = -417.44780108 energy(sigma->0) = -417.44625848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2981 total energy-change (2. order) :-0.1539725E-04 (-0.4048573E-07) number of electron 674.0000015 magnetization -0.0002207 augmentation part 200.1687257 magnetization -0.0008838 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.178089 electrons x Angstroem Tr[quadrupol] -14400.394628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000928 eV added-field ion interaction 14.916740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17028E-03 rms(broyden)= 0.16848E-03 rms(prec ) = 0.21858E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1558 11.6561 7.4282 2.4371 2.4371 2.1624 1.7665 1.4932 1.2583 1.2583 1.3339 0.8934 0.8934 0.9570 0.7980 0.7980 0.6271 0.6271 0.6100 0.5926 0.5926 0.0980 0.4525 0.4218 0.3851 0.3851 0.1820 0.1646 0.1673 0.3616 0.3451 0.3306 0.3084 0.2169 0.2833 0.2652 0.2652 0.2486 0.2486 0.2403 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.56799421 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399752.44018169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31926105 PAW double counting = 62074.26915108 -60453.83326157 entropy T*S EENTRO = 0.00231337 eigenvalues EBANDS = -2624.37295432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44550257 eV energy without entropy = -417.44781594 energy(sigma->0) = -417.44627369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3257 total energy-change (2. order) :-0.5090573E-05 (-0.4073142E-07) number of electron 674.0000015 magnetization -0.0002207 augmentation part 200.1687257 magnetization -0.0008838 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.178485 electrons x Angstroem Tr[quadrupol] -14400.075640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000932 eV added-field ion interaction 8.559500 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.21075079 Ewald energy TEWEN = 349913.09154199 -Hartree energ DENC = -399752.52057306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31938351 PAW double counting = 62074.23564537 -60453.80026602 entropy T*S EENTRO = 0.00231558 eigenvalues EBANDS = -2617.93493914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44550766 eV energy without entropy = -417.44782324 energy(sigma->0) = -417.44627952 -------------------------------------------------------------------------------------------------------- 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 -73.9895 2 -73.9883 3 -73.9905 4 -73.9861 5 -73.9836 6 -73.9684 7 -73.9864 8 -73.9835 9 -73.9699 10 -73.9841 11 -73.9867 12 -73.9855 13 -73.9693 14 -73.9834 15 -73.9836 16 -73.9673 17 -74.4980 18 -74.4906 19 -74.4993 20 -74.4837 21 -74.4963 22 -74.4845 23 -74.4921 24 -74.4627 25 -74.4968 26 -74.4997 27 -74.4851 28 -74.4690 29 -74.5116 30 -74.5063 31 -74.4648 32 -74.5072 33 -74.4694 34 -74.4617 35 -74.4827 36 -74.4723 37 -74.4694 38 -74.4750 39 -74.4755 40 -74.4691 41 -74.4696 42 -74.4786 43 -74.4757 44 -74.4747 45 -74.4727 46 -74.4788 47 -74.4746 48 -74.4667 49 -74.0104 50 -73.9430 51 -74.2806 52 -73.9509 53 -73.9451 54 -73.9657 55 -73.9399 56 -73.9810 57 -73.9446 58 -73.9455 59 -73.9616 60 -73.9752 61 -73.9747 62 -73.9589 63 -73.9819 64 -73.9742 65 -41.4219 66 -41.1905 67 -40.0226 68 -40.7861 69 -78.0511 70 -77.2923 71 -75.8293 72 -76.0664 73 -94.2604 E-fermi : -0.3043 XC(G=0): -5.1751 alpha+bet : -5.3711 Fermi energy: -0.3043366251 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0636 1.00000 2 -22.4725 1.00000 3 -21.6389 1.00000 4 -20.4180 1.00000 5 -10.3699 1.00000 6 -10.1064 1.00000 7 -9.9302 1.00000 8 -9.6741 1.00000 9 -8.5724 1.00000 10 -8.0999 1.00000 11 -8.0946 1.00000 12 -8.0943 1.00000 13 -8.0912 1.00000 14 -8.0842 1.00000 15 -8.0837 1.00000 16 -7.6828 1.00000 17 -7.4423 1.00000 18 -7.3977 1.00000 19 -7.1841 1.00000 20 -7.1601 1.00000 21 -7.1560 1.00000 22 -7.0913 1.00000 23 -7.0173 1.00000 24 -7.0137 1.00000 25 -7.0128 1.00000 26 -7.0029 1.00000 27 -7.0008 1.00000 28 -6.9995 1.00000 29 -6.9977 1.00000 30 -6.9963 1.00000 31 -6.8242 1.00000 32 -6.5554 1.00000 33 -6.5520 1.00000 34 -6.5448 1.00000 35 -6.2620 1.00000 36 -6.2529 1.00000 37 -6.2519 1.00000 38 -6.2498 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) -37.66944 E6 (eV) : -19.9026 E8 (eV) : -17.7668 % E8 : 47.17 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385509.50740384746.52094************ -200.89768 339.31991 152.92221 Hartree395658.98999395064.50800************ -75.78764 225.50162 184.42240 E(xc) -2991.43934 -2992.18095 -3010.88025 -0.50564 0.42233 -0.19512 Local ************************799136.89080 248.89131 -557.33155 -347.84363 n-local 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-.178E+01 -.329E-03 -.361E-03 -.641E-02 ----------------------------------------------------------------------------------------------- -.140E+02 0.319E+01 0.313E+02 0.540E-12 0.142E-12 0.841E-11 0.140E+02 -.319E+01 -.328E+02 -.189E-02 -.885E-03 0.155E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08724 6.40137 29.04717 -0.007400 0.007123 -0.161668 9.70146 8.80158 29.04715 -0.001353 -0.004157 -0.164186 8.31571 6.40134 29.04728 0.005115 0.007419 -0.160251 6.92975 8.80167 29.04663 -0.002740 0.004270 -0.191217 12.47285 4.00073 29.04697 -0.007287 -0.002607 -0.150085 11.08668 1.60017 29.04637 -0.016411 -0.002882 -0.189145 9.70142 4.00086 29.04660 -0.001771 -0.002652 -0.188439 2.77189 1.60034 29.04699 -0.008099 0.002020 -0.154168 15.24491 8.80225 29.04664 -0.002883 0.017871 -0.183233 13.85900 6.40174 29.04705 -0.004747 0.011320 -0.150973 12.47322 8.80171 29.04658 0.000620 0.004761 -0.185389 5.54396 6.40162 29.04725 0.000442 0.010725 -0.151381 8.31613 1.60023 29.04648 0.013044 -0.004432 -0.188866 6.93012 4.00080 29.04721 0.007030 0.000084 -0.152621 5.54424 1.60027 29.04706 0.005098 -0.003752 -0.151876 4.15805 4.00091 29.04650 -0.003957 0.002108 -0.169080 12.47293 7.20068 2.26807 -0.002273 -0.022184 0.112571 11.08763 4.80126 2.26791 0.014059 0.002871 0.105911 9.70147 7.20111 2.26921 0.003068 -0.008045 0.154034 2.77341 4.79974 2.27093 0.036177 -0.034774 0.211316 5.54336 0.00002 2.26792 -0.014012 -0.005686 0.108215 4.15741 2.40193 2.27041 -0.016120 0.033038 0.195147 2.77261 0.00017 2.26768 0.016117 0.001241 0.097212 1.38842 2.40163 2.26939 0.072573 0.033756 0.159588 8.31574 4.80143 2.26777 0.005259 0.007462 0.097925 6.93014 7.20120 2.26786 0.010226 -0.003618 0.105346 5.54230 4.80003 2.27009 -0.039866 -0.026743 0.174058 4.15792 7.19928 2.26875 -0.001380 -0.064642 0.130703 9.70192 2.39967 2.26784 0.019264 -0.019966 0.105270 8.31608 0.00051 2.26794 0.011068 0.006290 0.104623 6.92807 2.40117 2.26856 -0.052723 0.018514 0.124376 11.08707 0.00056 2.26770 0.004001 0.010248 0.092537 5.53420 3.19830 4.53494 0.006405 0.002183 0.044779 4.16015 5.58841 4.54095 0.003247 0.003791 0.051574 2.78522 3.20202 4.54884 -0.003016 -0.002176 0.047702 12.47386 5.59684 4.52297 0.000315 -0.002469 0.057935 6.93585 0.79651 4.51659 -0.000210 0.004965 0.052769 11.09175 7.99625 4.52073 0.005960 0.006565 0.046086 4.15939 0.79126 4.52047 0.000677 0.005715 0.058162 13.86428 7.99717 4.51579 0.001890 0.001063 0.051974 9.70305 5.59326 4.52419 0.000174 -0.008992 0.045553 8.32211 3.18931 4.51062 -0.006491 0.000575 0.053648 6.93418 5.60004 4.51717 -0.001896 -0.006626 0.055915 11.09228 3.19317 4.51632 -0.002609 -0.001776 0.055987 8.31608 7.99605 4.52218 -0.008421 0.005299 0.046344 1.38615 0.79746 4.51577 -0.001159 0.002107 0.050777 5.54233 8.00000 4.51365 -0.002364 -0.000947 0.052230 9.70401 0.79468 4.52711 0.001781 0.003837 0.043495 6.95780 3.98634 6.78258 -0.009521 0.005981 -0.004369 5.55696 1.56529 6.81283 -0.006361 0.014617 0.000255 4.16037 3.98135 6.88181 0.004041 -0.002219 -0.102373 8.32341 1.58491 6.83318 -0.000387 0.003486 -0.009150 5.55953 6.40845 6.81138 -0.007456 -0.020026 0.007184 15.24879 8.79118 6.82634 0.002932 0.006025 -0.017989 13.85169 6.40471 6.81943 0.007317 -0.011625 -0.008648 12.47913 8.78771 6.82347 -0.003291 0.000363 -0.019228 2.76665 1.56645 6.81528 0.008391 0.015250 -0.000907 12.45522 3.99082 6.81937 0.015140 -0.001924 -0.009366 11.08958 1.58738 6.82586 -0.006320 -0.003241 -0.012144 9.70883 3.98804 6.82818 -0.005331 0.003275 -0.014471 9.70563 8.78241 6.82465 -0.004764 0.001038 -0.018896 8.32371 6.39092 6.83700 -0.005600 -0.006130 0.003525 6.93328 8.78820 6.82284 0.001792 -0.002324 -0.020639 11.08735 6.39084 6.82721 -0.001444 -0.001491 -0.019383 7.21915 3.38086 9.61286 0.141865 -0.057732 -0.086183 7.21893 4.89742 9.24178 0.210166 0.186158 -0.387350 5.17877 4.13943 9.39130 -0.146166 0.006705 -0.120559 3.78462 4.90250 9.32184 -0.052204 0.036434 0.042942 6.76276 4.22841 9.79998 -0.534065 -0.075992 -1.313594 4.21502 4.04926 9.11780 -0.151213 -0.045636 0.049032 8.47653 4.47447 11.73248 0.197599 0.446501 0.233625 6.44186 5.72030 12.51234 0.030516 0.787593 -0.235926 7.04099 4.53585 11.94818 0.279943 -1.273181 1.863425 ----------------------------------------------------------------------------------- total drift: 0.000962 0.000555 0.005943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1149453370 eV energy without entropy= -455.1172609208 energy(sigma->0) = -455.11571720 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.217 7.203 7.796 2 0.376 0.217 7.203 7.796 3 0.376 0.217 7.203 7.796 4 0.376 0.216 7.204 7.797 5 0.376 0.216 7.204 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 7.798 10 0.376 0.216 7.204 7.796 11 0.376 0.216 7.204 7.797 12 0.376 0.216 7.204 7.796 13 0.376 0.216 7.206 7.798 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 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.276 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.275 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.275 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.274 7.197 7.836 34 0.365 0.273 7.197 7.834 35 0.366 0.273 7.194 7.833 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.367 0.274 7.198 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 0.274 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.366 0.273 7.199 7.838 49 0.378 0.223 7.215 7.816 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.201 7.794 61 0.376 0.215 7.200 7.792 62 0.377 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.615 0.351 2.116 66 1.147 0.631 0.349 2.127 67 1.137 0.719 0.335 2.190 68 1.169 0.624 0.350 2.143 69 0.148 0.644 0.000 0.792 70 0.147 0.640 0.000 0.787 71 0.154 0.625 0.000 0.780 72 0.155 0.624 0.000 0.779 73 0.524 0.693 0.116 1.334 -------------------------------------------------- tot 29.46 21.53 462.36 513.35 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 0.000 0.000 3 0.000 -0.000 0.000 0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 0.000 0.000 13 0.000 -0.000 0.000 0.000 14 0.000 -0.000 0.000 0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 -0.000 -0.000 34 -0.000 -0.000 -0.000 -0.000 35 0.000 -0.000 0.000 0.000 36 0.000 -0.000 -0.000 -0.000 37 -0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 0.000 -0.000 0.000 -0.000 40 0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 -0.000 -0.000 -0.000 -0.000 43 -0.000 -0.000 -0.000 -0.000 44 -0.000 -0.000 0.000 0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 -0.000 -0.000 -0.000 -0.000 48 0.000 -0.000 -0.000 -0.000 49 -0.000 -0.000 -0.000 -0.000 50 -0.000 -0.000 0.000 0.000 51 0.000 -0.000 0.000 0.000 52 0.000 -0.000 0.000 0.000 53 -0.000 -0.000 -0.000 -0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 0.000 -0.000 0.000 0.000 57 0.000 -0.000 0.000 0.000 58 0.000 -0.000 0.000 0.000 59 0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 0.000 -0.000 0.000 0.000 65 -0.000 0.000 0.000 -0.000 66 -0.000 0.000 0.000 -0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 0.000 69 0.000 0.000 -0.000 0.000 70 0.000 0.000 0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6562.442 User time (sec): 5209.308 System time (sec): 1353.134 Elapsed time (sec): 6564.957 Maximum memory used (kb): 215892. Average memory used (kb): N/A Minor page faults: 607316 Major page faults: 10 Voluntary context switches: 3100