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 09:00:04 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 8 2.77 11 2.77 15 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 7 2.77 4 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 2 2.77 5 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 5 2.78 35 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 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 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 0.084 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80 50 2.80 51 2.80 50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 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 2.63 69 0.390 0.440 0.337- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.466 0.404- 72 0.283 0.596 0.431- 73 0.399 0.473 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 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666685270 0.666703560 0.999829470 0.416699480 0.916688220 0.999829140 0.416702410 0.666700490 0.999833660 0.166697510 0.916695000 0.999813400 0.916675070 0.416679050 0.999821380 0.916657570 0.166660040 0.999804020 0.666693450 0.416692810 0.999812060 0.166683030 0.166676860 0.999822040 0.916667490 0.916753690 0.999813110 0.916668790 0.666742100 0.999824660 0.666696470 0.916700330 0.999811090 0.166686810 0.666729550 0.999831770 0.666755870 0.166667320 0.999807800 0.416734000 0.416686330 0.999830330 0.416740680 0.166671210 0.999824660 0.166698920 0.416697650 0.999806440 0.750041850 0.749958170 0.078060440 0.750041160 0.500053420 0.078055370 0.500043760 0.749999360 0.078096980 0.000199400 0.499902220 0.078151600 0.499996660 0.000006380 0.078055420 0.249913500 0.250156820 0.078134730 0.250071760 0.000019340 0.078048120 0.000159530 0.250124700 0.078102040 0.500019920 0.500070120 0.078051730 0.250073990 0.750008000 0.078054100 0.249942870 0.499930300 0.078126360 0.000125190 0.749819970 0.078083110 0.750114350 0.249932180 0.078053080 0.750057680 0.000054500 0.078056570 0.499862610 0.250080510 0.078076770 0.999990490 0.000057910 0.078049310 0.332618520 0.333104920 0.156090540 0.084220040 0.582031990 0.156297190 0.084475810 0.333492230 0.156566570 0.833647800 0.582913470 0.155677180 0.584116270 0.082957520 0.155458240 0.584036280 0.832810160 0.155601090 0.333962260 0.082411260 0.155590920 0.834062280 0.832906120 0.155431040 0.583915310 0.582542690 0.155720640 0.584546960 0.332169070 0.155253400 0.333820760 0.583246200 0.155478920 0.834204460 0.332571250 0.155448340 0.333694150 0.832788690 0.155651500 0.083502690 0.083056750 0.155429720 0.083304180 0.833200780 0.155358030 0.833889710 0.082766390 0.155821220 0.419989040 0.415178250 0.233463150 0.419715370 0.163021440 0.234499630 0.167929270 0.414657680 0.236879750 0.668215130 0.165068600 0.235200970 0.167735650 0.667443610 0.234451240 0.917592630 0.915600750 0.234966660 0.915852540 0.667053280 0.234728230 0.667961010 0.915239810 0.234867350 0.167974930 0.163143430 0.234583060 0.915598710 0.415645920 0.234724720 0.917584960 0.165326770 0.234949030 0.668032580 0.415354560 0.235029320 0.418075930 0.914689070 0.234908090 0.417968080 0.665617650 0.235331950 0.167716520 0.915292290 0.234846450 0.667243890 0.665606830 0.234996150 0.474991620 0.352114210 0.330909650 0.396032720 0.509987930 0.318139790 0.251550880 0.431087230 0.323264960 0.086061820 0.510516780 0.320863730 0.389817970 0.440407330 0.337407990 0.169376360 0.421680100 0.313834130 0.531694370 0.465976620 0.403807630 0.283109250 0.595756260 0.430735840 0.398527930 0.472565400 0.411146600 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66668527 0.66670356 0.99982947 0.41669948 0.91668822 0.99982914 0.41670241 0.66670049 0.99983366 0.16669751 0.91669500 0.99981340 0.91667507 0.41667905 0.99982138 0.91665757 0.16666004 0.99980402 0.66669345 0.41669281 0.99981206 0.16668303 0.16667686 0.99982204 0.91666749 0.91675369 0.99981311 0.91666879 0.66674210 0.99982466 0.66669647 0.91670033 0.99981109 0.16668681 0.66672955 0.99983177 0.66675587 0.16666732 0.99980780 0.41673400 0.41668633 0.99983033 0.41674068 0.16667121 0.99982466 0.16669892 0.41669765 0.99980644 0.75004185 0.74995817 0.07806044 0.75004116 0.50005342 0.07805537 0.50004376 0.74999936 0.07809698 0.00019940 0.49990222 0.07815160 0.49999666 0.00000638 0.07805542 0.24991350 0.25015682 0.07813473 0.25007176 0.00001934 0.07804812 0.00015953 0.25012470 0.07810204 0.50001992 0.50007012 0.07805173 0.25007399 0.75000800 0.07805410 0.24994287 0.49993030 0.07812636 0.00012519 0.74981997 0.07808311 0.75011435 0.24993218 0.07805308 0.75005768 0.00005450 0.07805657 0.49986261 0.25008051 0.07807677 0.99999049 0.00005791 0.07804931 0.33261852 0.33310492 0.15609054 0.08422004 0.58203199 0.15629719 0.08447581 0.33349223 0.15656657 0.83364780 0.58291347 0.15567718 0.58411627 0.08295752 0.15545824 0.58403628 0.83281016 0.15560109 0.33396226 0.08241126 0.15559092 0.83406228 0.83290612 0.15543104 0.58391531 0.58254269 0.15572064 0.58454696 0.33216907 0.15525340 0.33382076 0.58324620 0.15547892 0.83420446 0.33257125 0.15544834 0.33369415 0.83278869 0.15565150 0.08350269 0.08305675 0.15542972 0.08330418 0.83320078 0.15535803 0.83388971 0.08276639 0.15582122 0.41998904 0.41517825 0.23346315 0.41971537 0.16302144 0.23449963 0.16792927 0.41465768 0.23687975 0.66821513 0.16506860 0.23520097 0.16773565 0.66744361 0.23445124 0.91759263 0.91560075 0.23496666 0.91585254 0.66705328 0.23472823 0.66796101 0.91523981 0.23486735 0.16797493 0.16314343 0.23458306 0.91559871 0.41564592 0.23472472 0.91758496 0.16532677 0.23494903 0.66803258 0.41535456 0.23502932 0.41807593 0.91468907 0.23490809 0.41796808 0.66561765 0.23533195 0.16771652 0.91529229 0.23484645 0.66724389 0.66560683 0.23499615 0.47499162 0.35211421 0.33090965 0.39603272 0.50998793 0.31813979 0.25155088 0.43108723 0.32326496 0.08606182 0.51051678 0.32086373 0.38981797 0.44040733 0.33740799 0.16937636 0.42168010 0.31383413 0.53169437 0.46597662 0.40380763 0.28310925 0.59575626 0.43073584 0.39852793 0.47256540 0.41114660 position of ions in cartesian coordinates (Angst): 11.08731076 6.40137893 29.04745570 9.70152077 8.80161591 29.04744612 8.31575878 6.40134946 29.04757743 6.92981152 8.80168101 29.04698883 12.47292430 4.00075934 29.04722067 11.08676240 1.60019255 29.04671632 9.70147936 4.00089145 29.04694990 2.77196292 1.60035405 29.04723984 15.24497903 8.80224452 29.04698041 13.85906669 6.40174898 29.04731596 12.47327953 8.80173218 29.04692172 5.54402192 6.40162848 29.04752252 8.31616760 1.60026245 29.04682614 6.93016802 4.00082924 29.04748069 5.54429576 1.60029980 29.04731596 4.15811684 4.00093793 29.04678663 12.47299460 7.20075116 2.26784391 11.08765246 4.80128144 2.26769661 9.70151911 7.20114664 2.26890548 2.77339369 4.79982969 2.27049233 5.54344833 0.00006126 2.26769807 4.15749780 2.40188998 2.27000221 2.77262780 0.00018569 2.26748598 1.38832246 2.40158157 2.26905249 8.31578455 4.80144178 2.26759086 6.93017716 7.20122960 2.26765972 5.54243022 4.80009930 2.26975904 4.15797748 7.19942422 2.26850253 9.70192932 2.39973309 2.26763008 8.31611660 0.00052328 2.26773148 6.92823557 2.40115728 2.26831833 11.08711557 0.00055603 2.26752056 5.53425873 3.19831923 4.53480637 4.16020440 5.58840172 4.54081005 2.78527236 3.20203800 4.54863619 12.47392146 5.59686528 4.52279726 6.93590953 0.79651970 4.51643653 11.09179331 7.99625761 4.52058666 4.15944888 0.79127477 4.52029120 13.86433851 7.99717897 4.51564630 9.70310692 5.59330522 4.52405988 8.32217632 3.18933363 4.51048543 6.93423353 5.60006000 4.51703733 11.09233352 3.19319518 4.51614891 8.31615613 7.99605146 4.52205120 1.38620691 0.79747246 4.51560795 5.54239198 8.00000816 4.51352519 9.70406316 0.79468456 4.52698197 6.95789635 3.98634935 6.78266716 5.55704353 1.56525640 6.81277940 4.16044914 3.98135108 6.88192762 8.32348385 1.58491228 6.83315502 5.55960866 6.40848455 6.81137355 15.24884470 8.79117452 6.82634775 13.85174202 6.40473678 6.81942078 12.47920304 8.78770895 6.82346255 2.76669870 1.56642769 6.81520324 12.45526370 3.99083970 6.81931880 11.08965337 1.58739111 6.82583555 9.70890764 3.98804220 6.82816817 9.70569915 8.78242099 6.82464615 8.32378846 6.39095253 6.83696030 6.93333333 8.78821283 6.82285535 11.08742446 6.39084864 6.82720450 7.21811210 3.38083763 9.61372283 7.21786775 4.89666800 9.24272762 5.17862995 4.13910001 9.39162616 3.78418304 4.90174578 9.32186464 6.76324886 4.22858730 9.80251527 4.21542131 4.04877710 9.11763782 8.47796040 4.47409178 11.73158483 6.44134898 5.72017580 12.51391423 7.03808197 4.53735420 11.94479960 -------------------------------------------------------------------------------------------------------- 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) : 0.4221520E+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 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.586561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003517 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866406 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -400402.01689373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29573229 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00097948 eigenvalues EBANDS = 2458.16833615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.52019772 eV energy without entropy = 4221.51921824 energy(sigma->0) = 4221.51987123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4326236E+04 (-0.3929709E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.586561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003517 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866406 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -400402.01689373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29573229 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00261319 eigenvalues EBANDS = -1868.06436823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.71609933 eV energy without entropy = -104.71348615 energy(sigma->0) = -104.71522827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3216294E+03 (-0.3011492E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.586561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003517 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866406 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -400402.01689373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29573229 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00955467 eigenvalues EBANDS = -2189.70592109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.34548435 eV energy without entropy = -426.35503901 energy(sigma->0) = -426.34866923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8512298E+01 (-0.8358285E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.586561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003517 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866406 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -400402.01689373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29573229 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01617527 eigenvalues EBANDS = -2198.22484004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.85778268 eV energy without entropy = -434.87395795 energy(sigma->0) = -434.86317444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2884536E+00 (-0.2877849E+00) number of electron 674.0000014 magnetization 69.8849090 augmentation part 188.3710143 magnetization 53.5964560 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem Tr[quadrupol] -14403.586561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10099E+02 rms(broyden)= 0.10098E+02 rms(prec ) = 0.10172E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64866406 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -400402.01689373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29573229 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01614952 eigenvalues EBANDS = -2198.51326787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14623626 eV energy without entropy = -435.16238578 energy(sigma->0) = -435.15161943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.4590576E+02 (-0.1070915E+02) number of electron 674.0000015 magnetization 67.1790154 augmentation part 199.6375983 magnetization 51.2047978 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.909231 electrons x Angstroem Tr[quadrupol] -14389.316683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024186 eV added-field ion interaction 16.476171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73896E+01 rms(broyden)= 0.73890E+01 rms(prec ) = 0.79628E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8721 0.8721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.10416598 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399549.73480743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.54019320 PAW double counting = 52182.94310166 -50475.16850477 entropy T*S EENTRO = -0.00134564 eigenvalues EBANDS = -2936.49473143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.24047265 eV energy without entropy = -389.23912701 energy(sigma->0) = -389.24002410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11504 total energy-change (2. order) :-0.4529761E+03 (-0.4873049E+02) number of electron 674.0000014 magnetization 65.6760764 augmentation part 181.1067628 magnetization 44.3757027 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -7.015592 electrons x Angstroem Tr[quadrupol] -14411.711510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.439916 eV added-field ion interaction -106.197488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15285E+02 rms(broyden)= 0.15285E+02 rms(prec ) = 0.20639E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5892 1.0332 0.1452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1246.01477663 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -400445.52420441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.45039675 PAW double counting = 55995.31273508 -54319.08902123 entropy T*S EENTRO = 0.00836278 eigenvalues EBANDS = -2329.96108843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.21658707 eV energy without entropy = -842.22494985 energy(sigma->0) = -842.21937467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9951 total energy-change (2. order) : 0.3454672E+03 (-0.1145186E+02) number of electron 674.0000015 magnetization 62.7534268 augmentation part 195.3651739 magnetization 50.6573211 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.557962 electrons x Angstroem Tr[quadrupol] -14408.474146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.071010 eV added-field ion interaction 37.528584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91346E+01 rms(broyden)= 0.91343E+01 rms(prec ) = 0.10259E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6256 1.3878 0.3332 0.1558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.10975448 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -400224.02039890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.99850429 PAW double counting = 57963.37498114 -56311.72055025 entropy T*S EENTRO = -0.00738896 eigenvalues EBANDS = -2326.05569567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.74933811 eV energy without entropy = -496.74194915 energy(sigma->0) = -496.74687512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.7808906E+02 (-0.6942463E+01) number of electron 674.0000015 magnetization 59.8883476 augmentation part 199.7919292 magnetization 49.3526258 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.857826 electrons x Angstroem Tr[quadrupol] -14388.084997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021528 eV added-field ion interaction -25.782421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58975E+01 rms(broyden)= 0.58972E+01 rms(prec ) = 0.79665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7209 1.7344 0.6633 0.3651 0.1208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.84823179 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399591.95362153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.23563000 PAW double counting = 60837.99548712 -59217.46549579 entropy T*S EENTRO = -0.02558566 eigenvalues EBANDS = -2790.86637839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.66027669 eV energy without entropy = -418.63469103 energy(sigma->0) = -418.65174814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10310 total energy-change (2. order) : 0.3990902E+02 (-0.3961032E+01) number of electron 674.0000015 magnetization 57.9988988 augmentation part 200.1226500 magnetization 42.5101906 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.081016 electrons x Angstroem Tr[quadrupol] -14412.118199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.126695 eV added-field ion interaction -62.546038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34983E+01 rms(broyden)= 0.34981E+01 rms(prec ) = 0.47348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7089 1.9049 0.5804 0.5804 0.3553 0.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.97944772 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -400163.10009406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.57099768 PAW double counting = 61521.45060829 -59895.59881797 entropy T*S EENTRO = 0.00877892 eigenvalues EBANDS = -2151.63363522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.75125888 eV energy without entropy = -378.76003780 energy(sigma->0) = -378.75418519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.4460310E+01 (-0.1904232E+01) number of electron 674.0000016 magnetization 56.4848191 augmentation part 200.5327388 magnetization 40.2574302 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.368781 electrons x Angstroem Tr[quadrupol] -14418.227864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003979 eV added-field ion interaction -12.184213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40670E+01 rms(broyden)= 0.40663E+01 rms(prec ) = 0.52019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6762 2.1468 0.6199 0.4548 0.4548 0.1240 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.46398932 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -400264.27642346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.97779334 PAW double counting = 62162.18737667 -60540.07767502 entropy T*S EENTRO = -0.01077649 eigenvalues EBANDS = -2101.04730856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21156843 eV energy without entropy = -383.20079193 energy(sigma->0) = -383.20797626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9969 total energy-change (2. order) : 0.8649749E+01 (-0.5481486E+00) number of electron 674.0000015 magnetization 55.5195865 augmentation part 200.6517744 magnetization 39.8767944 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.039759 electrons x Angstroem Tr[quadrupol] -14412.319305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 1.550874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26082E+01 rms(broyden)= 0.26081E+01 rms(prec ) = 0.32495E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6561 2.0515 0.5251 0.5251 0.5515 0.5515 0.1238 0.2647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.20300829 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -400142.84853792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21022172 PAW double counting = 62802.97392523 -61188.04152364 entropy T*S EENTRO = -0.00548155 eigenvalues EBANDS = -2218.62488719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.56181930 eV energy without entropy = -374.55633775 energy(sigma->0) = -374.55999212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) : 0.1399971E+01 (-0.3199990E+00) number of electron 674.0000015 magnetization 54.6167283 augmentation part 201.0466377 magnetization 38.4160535 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.388292 electrons x Angstroem Tr[quadrupol] -14405.588776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004411 eV added-field ion interaction 18.621474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18740E+01 rms(broyden)= 0.18739E+01 rms(prec ) = 0.23108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6313 2.0610 0.6818 0.6818 0.1238 0.4365 0.4365 0.3671 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.26924398 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399978.30642145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56448996 PAW double counting = 62501.07041650 -60883.81341703 entropy T*S EENTRO = -0.00406037 eigenvalues EBANDS = -2400.51355595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.16184860 eV energy without entropy = -373.15778823 energy(sigma->0) = -373.16049514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.1677727E+01 (-0.1542882E+00) number of electron 674.0000015 magnetization 52.6028611 augmentation part 201.0771946 magnetization 37.2016908 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.488283 electrons x Angstroem Tr[quadrupol] -14401.293819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006975 eV added-field ion interaction 23.416742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12599E+01 rms(broyden)= 0.12599E+01 rms(prec ) = 0.13282E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6623 2.1312 0.8919 0.8919 0.5695 0.4307 0.4307 0.1238 0.2821 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.06194820 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399889.15491670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.65524042 PAW double counting = 62500.35008881 -60883.06882357 entropy T*S EENTRO = -0.01151398 eigenvalues EBANDS = -2493.24305476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.83957583 eV energy without entropy = -374.82806185 energy(sigma->0) = -374.83573783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) :-0.6538674E+01 (-0.1425338E+00) number of electron 674.0000015 magnetization 50.4692715 augmentation part 201.0648680 magnetization 35.2574145 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.582321 electrons x Angstroem Tr[quadrupol] -14396.629221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009920 eV added-field ion interaction 24.451703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16700E+01 rms(broyden)= 0.16699E+01 rms(prec ) = 0.20309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6528 2.0506 0.9391 0.9391 0.5968 0.5968 0.4092 0.4092 0.1238 0.2520 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.09396343 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399814.84045923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.53868880 PAW double counting = 62698.89544409 -61082.94600444 entropy T*S EENTRO = -0.01423617 eigenvalues EBANDS = -2569.67710157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.37824934 eV energy without entropy = -381.36401317 energy(sigma->0) = -381.37350395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10608 total energy-change (2. order) :-0.2304738E+01 (-0.1540732E+00) number of electron 674.0000015 magnetization 48.0265597 augmentation part 200.5429596 magnetization 32.5780989 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.581612 electrons x Angstroem Tr[quadrupol] -14398.150907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009896 eV added-field ion interaction 19.215967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11910E+01 rms(broyden)= 0.11910E+01 rms(prec ) = 0.14154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6874 1.6994 1.6994 0.9240 0.7328 0.7328 0.4256 0.4256 0.1238 0.3008 0.3008 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.85825131 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399882.37491992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.14418104 PAW double counting = 62679.59101401 -61061.14812435 entropy T*S EENTRO = -0.01496432 eigenvalues EBANDS = -2500.30988039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68298686 eV energy without entropy = -383.66802254 energy(sigma->0) = -383.67799875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11150 total energy-change (2. order) :-0.5168048E+01 (-0.1981844E+00) number of electron 674.0000015 magnetization 45.7256777 augmentation part 200.1486645 magnetization 30.8021542 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.472881 electrons x Angstroem Tr[quadrupol] -14400.137516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006542 eV added-field ion interaction 12.801798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86169E+00 rms(broyden)= 0.86165E+00 rms(prec ) = 0.90640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7039 1.9209 1.9209 0.9806 0.6812 0.6812 0.6766 0.3825 0.3825 0.1238 0.2724 0.2335 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.44743711 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399945.16625312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.40717705 PAW double counting = 62538.27207767 -60916.97505174 entropy T*S EENTRO = -0.00601428 eigenvalues EBANDS = -2435.40186371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.85103525 eV energy without entropy = -388.84502097 energy(sigma->0) = -388.84903049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10310 total energy-change (2. order) :-0.2836121E+01 (-0.6814823E-01) number of electron 674.0000015 magnetization 43.8096915 augmentation part 200.1931264 magnetization 29.4775458 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.568768 electrons x Angstroem Tr[quadrupol] -14399.148112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009464 eV added-field ion interaction 17.094634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62616E+00 rms(broyden)= 0.62614E+00 rms(prec ) = 0.65786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7044 2.0095 2.0095 0.9942 0.6821 0.6821 0.7271 0.4163 0.4163 0.1238 0.3806 0.2609 0.2609 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.73735097 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399923.76184113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.33299185 PAW double counting = 62542.64737625 -60921.87089416 entropy T*S EENTRO = -0.00727639 eigenvalues EBANDS = -2461.33631979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.68715664 eV energy without entropy = -391.67988025 energy(sigma->0) = -391.68473118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10709 total energy-change (2. order) :-0.2787754E+01 (-0.5853352E-01) number of electron 674.0000015 magnetization 41.3788289 augmentation part 200.3181588 magnetization 27.8025688 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.705336 electrons x Angstroem Tr[quadrupol] -14398.007405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014555 eV added-field ion interaction 35.930492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67883E+00 rms(broyden)= 0.67882E+00 rms(prec ) = 0.75043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 2.1698 2.1698 0.8849 0.8849 0.7346 0.7346 0.6144 0.4068 0.4068 0.1238 0.2686 0.2686 0.1941 0.2256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.56811835 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399877.42997850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.31286772 PAW double counting = 62523.84144187 -60903.69369569 entropy T*S EENTRO = -0.00873973 eigenvalues EBANDS = -2526.63638014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.47491036 eV energy without entropy = -394.46617064 energy(sigma->0) = -394.47199712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.2733591E+01 (-0.7469996E-01) number of electron 674.0000015 magnetization 38.8481926 augmentation part 200.4445309 magnetization 26.3396534 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.847069 electrons x Angstroem Tr[quadrupol] -14396.590427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020992 eV added-field ion interaction 45.677846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67228E+00 rms(broyden)= 0.67227E+00 rms(prec ) = 0.74160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7261 2.2613 2.2613 1.0579 1.0579 0.7216 0.7216 0.5662 0.4023 0.4023 0.3933 0.1238 0.2663 0.2546 0.2098 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.30903512 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399833.58468406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.48820275 PAW double counting = 62438.28395134 -60818.02575138 entropy T*S EENTRO = -0.01529975 eigenvalues EBANDS = -2581.23541084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.20850106 eV energy without entropy = -397.19320131 energy(sigma->0) = -397.20340114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11363 total energy-change (2. order) :-0.2440044E+01 (-0.6623123E-01) number of electron 674.0000015 magnetization 36.0598869 augmentation part 200.4579559 magnetization 24.5647073 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.942502 electrons x Angstroem Tr[quadrupol] -14395.995634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025988 eV added-field ion interaction 53.636158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62901E+00 rms(broyden)= 0.62900E+00 rms(prec ) = 0.68236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7658 2.3552 2.3552 1.3487 1.3487 0.6882 0.6882 0.6415 0.6415 0.3979 0.3979 0.1238 0.3506 0.2602 0.2602 0.1933 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.26235105 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399812.21392973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.90853732 PAW double counting = 62348.53985644 -60727.78136020 entropy T*S EENTRO = -0.01630527 eigenvalues EBANDS = -2611.91915057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.64854519 eV energy without entropy = -399.63223992 energy(sigma->0) = -399.64311010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11555 total energy-change (2. order) :-0.2622792E+01 (-0.6367539E-01) number of electron 674.0000015 magnetization 31.0503606 augmentation part 200.3673203 magnetization 20.5445382 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.959572 electrons x Angstroem Tr[quadrupol] -14395.488891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026938 eV added-field ion interaction 48.881554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64076E+00 rms(broyden)= 0.64076E+00 rms(prec ) = 0.71573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8491 3.6602 2.3429 1.5178 1.5178 0.7006 0.7006 0.6732 0.6732 0.5106 0.4002 0.4002 0.1238 0.3015 0.2611 0.2553 0.1929 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.50679748 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399808.67428249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.05046449 PAW double counting = 62299.75973380 -60678.69686758 entropy T*S EENTRO = -0.01549245 eigenvalues EBANDS = -2611.77314665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.27133764 eV energy without entropy = -402.25584519 energy(sigma->0) = -402.26617349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12801 total energy-change (2. order) :-0.3976530E+01 (-0.1525943E+00) number of electron 674.0000015 magnetization 25.7301991 augmentation part 200.2006180 magnetization 17.3799610 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.910734 electrons x Angstroem Tr[quadrupol] -14395.681664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024266 eV added-field ion interaction 43.676362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70595E+00 rms(broyden)= 0.70594E+00 rms(prec ) = 0.79610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8969 4.8384 2.4477 1.5503 1.5503 0.7121 0.7121 0.6785 0.6785 0.6074 0.3958 0.3958 0.1238 0.3258 0.2575 0.2575 0.2231 0.1931 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.30427753 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399813.62838367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.16995207 PAW double counting = 62209.54392952 -60588.02065228 entropy T*S EENTRO = -0.02852482 eigenvalues EBANDS = -2603.15992142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.24786732 eV energy without entropy = -406.21934250 energy(sigma->0) = -406.23835904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12773 total energy-change (2. order) :-0.3068868E+01 (-0.1328380E+00) number of electron 674.0000015 magnetization 24.1528767 augmentation part 200.0986627 magnetization 18.2084778 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.849828 electrons x Angstroem Tr[quadrupol] -14398.201004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021129 eV added-field ion interaction 71.182386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60458E+00 rms(broyden)= 0.60457E+00 rms(prec ) = 0.63253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8514 4.8538 2.4508 1.5519 1.5519 0.7123 0.7123 0.6793 0.6793 0.6056 0.3958 0.3958 0.1238 0.3257 0.2574 0.2574 0.2221 0.1932 0.1966 0.0124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.81343823 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399824.22049439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.77040210 PAW double counting = 62082.05152595 -60459.88479632 entropy T*S EENTRO = -0.02951036 eigenvalues EBANDS = -2621.38875675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31673578 eV energy without entropy = -409.28722542 energy(sigma->0) = -409.30689900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.1194335E+01 (-0.1304981E-01) number of electron 674.0000015 magnetization 24.9769910 augmentation part 200.0626107 magnetization 19.7963797 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.791983 electrons x Angstroem Tr[quadrupol] -14397.434088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018350 eV added-field ion interaction 45.070387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56334E+00 rms(broyden)= 0.56333E+00 rms(prec ) = 0.57935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8429 4.8717 2.4215 1.5233 1.5233 0.7121 0.7121 0.4970 0.6772 0.6772 0.6452 0.3954 0.3954 0.1238 0.3382 0.2607 0.2607 0.2524 0.1984 0.1930 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.70421807 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399829.59548772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.73317795 PAW double counting = 62047.08648769 -60424.73822992 entropy T*S EENTRO = -0.02543630 eigenvalues EBANDS = -2590.24725659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51107106 eV energy without entropy = -410.48563476 energy(sigma->0) = -410.50259229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10289 total energy-change (2. order) : 0.3686203E+00 (-0.2830097E-02) number of electron 674.0000015 magnetization 26.1409885 augmentation part 200.0816944 magnetization 20.5063387 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.841275 electrons x Angstroem Tr[quadrupol] -14398.455743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020705 eV added-field ion interaction 72.976054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55472E+00 rms(broyden)= 0.55472E+00 rms(prec ) = 0.56762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8479 4.7606 2.4010 1.2767 1.4989 1.4989 0.7133 0.7133 0.6869 0.6869 0.6343 0.3940 0.3940 0.1238 0.3194 0.3104 0.3104 0.2556 0.2556 0.2024 0.1928 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.60752949 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399825.76708461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.02750929 PAW double counting = 62058.46742734 -60436.17393463 entropy T*S EENTRO = -0.02945539 eigenvalues EBANDS = -2621.84589807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14245080 eV energy without entropy = -410.11299542 energy(sigma->0) = -410.13263234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10521 total energy-change (2. order) : 0.4292610E+00 (-0.3292933E-02) number of electron 674.0000015 magnetization 30.1339362 augmentation part 200.1050574 magnetization 23.8093509 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.892665 electrons x Angstroem Tr[quadrupol] -14398.904396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023312 eV added-field ion interaction 90.750812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52889E+00 rms(broyden)= 0.52889E+00 rms(prec ) = 0.53942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9096 4.6048 3.0256 2.3092 1.4734 1.4734 0.7165 0.7165 0.7188 0.7188 0.5926 0.5926 0.4800 0.3990 0.3990 0.1238 0.3262 0.2624 0.2624 0.2478 0.2010 0.1929 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1444.37968114 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399820.43519340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.40599211 PAW double counting = 62067.37316435 -60445.08599568 entropy T*S EENTRO = -0.03296273 eigenvalues EBANDS = -2644.88933133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.71318978 eV energy without entropy = -409.68022705 energy(sigma->0) = -409.70220220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12938 total energy-change (2. order) : 0.9843584E+00 (-0.1928264E-01) number of electron 674.0000015 magnetization 34.5202550 augmentation part 200.1321838 magnetization 25.9906234 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.904626 electrons x Angstroem Tr[quadrupol] -14396.166512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023941 eV added-field ion interaction 59.577902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59184E+00 rms(broyden)= 0.59183E+00 rms(prec ) = 0.64565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0141 5.2776 4.9292 2.3591 1.4420 1.4420 0.8643 0.8643 0.7113 0.7113 0.6377 0.6377 0.5692 0.3964 0.3964 0.1238 0.3403 0.2862 0.2700 0.2489 0.2489 0.2012 0.1928 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.20614222 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399808.91676118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.46939988 PAW double counting = 62127.29923473 -60505.28673409 entropy T*S EENTRO = -0.02341160 eigenvalues EBANDS = -2625.04815712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72883140 eV energy without entropy = -408.70541979 energy(sigma->0) = -408.72102753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14094 total energy-change (2. order) : 0.5495306E+00 (-0.2256862E-01) number of electron 674.0000015 magnetization 38.3193826 augmentation part 200.1333133 magnetization 28.1550256 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.967381 electrons x Angstroem Tr[quadrupol] -14394.585368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027378 eV added-field ion interaction 46.393047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67744E+00 rms(broyden)= 0.67743E+00 rms(prec ) = 0.70703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0147 6.1587 4.8702 2.4079 1.4413 1.4413 0.8839 0.8839 0.7092 0.7092 0.6382 0.6382 0.5806 0.3961 0.3961 0.3422 0.1238 0.2932 0.2694 0.2493 0.2493 0.2013 0.1928 0.1735 0.1041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.01784981 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399800.73350144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.54597645 PAW double counting = 62152.79664569 -60530.80226480 entropy T*S EENTRO = -0.00156094 eigenvalues EBANDS = -2620.57390134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.17930080 eV energy without entropy = -408.17773986 energy(sigma->0) = -408.17878049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12479 total energy-change (2. order) : 0.4330451E+00 (-0.1031678E-01) number of electron 674.0000015 magnetization 25.2275373 augmentation part 200.1180901 magnetization 14.6844169 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.050694 electrons x Angstroem Tr[quadrupol] -14393.456643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032297 eV added-field ion interaction 47.253588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82445E+00 rms(broyden)= 0.82445E+00 rms(prec ) = 0.83199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 6.9583 2.2733 1.7324 1.7324 1.4307 1.4307 0.9594 0.9594 0.7097 0.7097 0.7105 0.5859 0.5859 0.3958 0.3958 0.1238 0.3628 0.3104 0.2643 0.2526 0.2526 0.2014 0.1930 0.1946 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.87347203 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399787.49335093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.32019245 PAW double counting = 62156.84822059 -60534.75463763 entropy T*S EENTRO = 0.00355636 eigenvalues EBANDS = -2635.11516438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.74625575 eV energy without entropy = -407.74981211 energy(sigma->0) = -407.74744120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15777 total energy-change (2. order) :-0.4462381E+01 (-0.1322836E+00) number of electron 674.0000015 magnetization 18.8968928 augmentation part 200.0371520 magnetization 12.1013261 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.702671 electrons x Angstroem Tr[quadrupol] -14397.779105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014445 eV added-field ion interaction 27.408684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54132E+00 rms(broyden)= 0.54129E+00 rms(prec ) = 0.56561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 9.6122 2.0530 2.0530 2.2539 1.4564 1.4564 1.1128 1.1128 0.7085 0.7085 0.6551 0.6551 0.6028 0.3966 0.3966 0.4566 0.1238 0.3370 0.3044 0.2619 0.2619 0.2476 0.2011 0.1929 0.1959 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.04642063 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399851.99340114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.65109885 PAW double counting = 62057.21779640 -60434.78688808 entropy T*S EENTRO = -0.02947682 eigenvalues EBANDS = -2550.88564194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.20863635 eV energy without entropy = -412.17915953 energy(sigma->0) = -412.19881074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14753 total energy-change (2. order) :-0.1525749E+01 (-0.5106947E-01) number of electron 674.0000015 magnetization 12.9747326 augmentation part 199.9689029 magnetization 8.8542478 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.434257 electrons x Angstroem Tr[quadrupol] -14400.190409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005517 eV added-field ion interaction 7.869171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62834E+00 rms(broyden)= 0.62833E+00 rms(prec ) = 0.67792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 11.6350 2.1299 2.1299 2.1838 1.5418 1.5418 1.1349 1.1349 0.7092 0.7092 0.6856 0.6856 0.5128 0.5128 0.3968 0.3968 0.1238 0.3404 0.3404 0.2836 0.2663 0.2542 0.2516 0.1736 0.2011 0.1928 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.51583518 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399889.42492108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28882944 PAW double counting = 62003.45007790 -60380.84089498 entropy T*S EENTRO = -0.02100954 eigenvalues EBANDS = -2494.27375765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73438497 eV energy without entropy = -413.71337543 energy(sigma->0) = -413.72738179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13837 total energy-change (2. order) :-0.6800589E+00 (-0.2453542E-01) number of electron 674.0000015 magnetization 7.4185492 augmentation part 199.9297753 magnetization 5.2822808 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.246018 electrons x Angstroem Tr[quadrupol] -14403.461266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001771 eV added-field ion interaction 14.734492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54167E+00 rms(broyden)= 0.54166E+00 rms(prec ) = 0.57671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2099 14.4684 1.9675 1.9675 2.1211 1.7133 1.7133 1.1213 1.1213 0.7107 0.7107 0.7198 0.7198 0.5208 0.5208 0.3961 0.3961 0.4578 0.3617 0.1238 0.2994 0.2635 0.2542 0.2542 0.2172 0.1737 0.2011 0.1929 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.38490255 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399921.12301047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.50885870 PAW double counting = 61992.44452449 -60370.05236496 entropy T*S EENTRO = 0.00168365 eigenvalues EBANDS = -2469.15049357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.41444387 eV energy without entropy = -414.41612752 energy(sigma->0) = -414.41500508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13000 total energy-change (2. order) :-0.8044410E+00 (-0.1695326E-01) number of electron 674.0000015 magnetization 3.9972692 augmentation part 199.9340274 magnetization 2.7253744 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.017296 electrons x Angstroem Tr[quadrupol] -14405.336688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.571446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33490E+00 rms(broyden)= 0.33489E+00 rms(prec ) = 0.35033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2387 16.2119 2.0854 1.8800 1.8800 1.7808 1.7808 1.1307 1.1307 0.7117 0.7117 0.7590 0.7590 0.5316 0.5316 0.3954 0.3954 0.1238 0.3769 0.3769 0.3284 0.3284 0.2626 0.2626 0.2456 0.2013 0.1928 0.1960 0.1735 0.1774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.22361831 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399944.61161027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60217323 PAW double counting = 61978.93050669 -60356.78799613 entropy T*S EENTRO = 0.01224136 eigenvalues EBANDS = -2431.15927385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21888489 eV energy without entropy = -415.23112625 energy(sigma->0) = -415.22296534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11561 total energy-change (2. order) :-0.2536898E+00 (-0.6091907E-02) number of electron 674.0000015 magnetization 4.0714607 augmentation part 199.9587135 magnetization 3.3957321 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.108734 electrons x Angstroem Tr[quadrupol] -14406.687046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction -2.294785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26300E+00 rms(broyden)= 0.26300E+00 rms(prec ) = 0.27864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2268 16.3040 1.9019 1.9019 1.9507 1.7966 1.7966 1.1663 1.1663 0.7149 0.7149 0.7434 0.7434 0.6180 0.6180 0.5459 0.5459 0.3967 0.3967 0.1238 0.3475 0.3237 0.2851 0.2607 0.2607 0.2489 0.2011 0.1929 0.1936 0.1727 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35705039 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399956.65734592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25779397 PAW double counting = 61974.95398392 -60353.06130790 entropy T*S EENTRO = 0.00855160 eigenvalues EBANDS = -2415.90275657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47257474 eV energy without entropy = -415.48112634 energy(sigma->0) = -415.47542527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) :-0.2114685E+00 (-0.1569886E-02) number of electron 674.0000015 magnetization 4.6178047 augmentation part 199.9884744 magnetization 3.9786924 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.066504 electrons x Angstroem Tr[quadrupol] -14406.665702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -3.586207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26966E+00 rms(broyden)= 0.26965E+00 rms(prec ) = 0.31161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 17.2490 2.0559 2.0559 2.1593 2.1593 1.3365 1.3365 1.3221 0.9479 0.9479 0.7097 0.7097 0.6788 0.6788 0.5669 0.5023 0.3963 0.3963 0.3902 0.3902 0.1238 0.3053 0.2708 0.2603 0.2603 0.2469 0.2011 0.1930 0.1931 0.1735 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.06584426 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399951.61522549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98691524 PAW double counting = 62002.99240502 -60381.45834841 entropy T*S EENTRO = 0.00714331 eigenvalues EBANDS = -2419.23423293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68404324 eV energy without entropy = -415.69118655 energy(sigma->0) = -415.68642434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.3599998E+00 (-0.2994248E-02) number of electron 674.0000015 magnetization 3.1753260 augmentation part 200.0313674 magnetization 2.4707216 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.049229 electrons x Angstroem Tr[quadrupol] -14406.380004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction -3.389045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23168E+00 rms(broyden)= 0.23168E+00 rms(prec ) = 0.27187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 19.7697 2.3831 2.3831 1.7958 1.7958 1.5396 1.5396 1.3346 0.8956 0.8956 0.7096 0.7096 0.7120 0.7120 0.6209 0.4973 0.4973 0.3960 0.3960 0.3716 0.1238 0.3217 0.3054 0.2624 0.2624 0.2513 0.2470 0.2011 0.1930 0.1930 0.1735 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26306469 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399937.52946230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43773057 PAW double counting = 62056.38625460 -60435.52046442 entropy T*S EENTRO = 0.00493753 eigenvalues EBANDS = -2432.65755946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04404303 eV energy without entropy = -416.04898056 energy(sigma->0) = -416.04568887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10842 total energy-change (2. order) :-0.1655394E+00 (-0.1967254E-02) number of electron 674.0000015 magnetization 2.4963923 augmentation part 200.0626210 magnetization 2.0607523 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.115245 electrons x Angstroem Tr[quadrupol] -14406.687829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction -4.495316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15501E+00 rms(broyden)= 0.15501E+00 rms(prec ) = 0.16983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 21.0701 2.3896 2.3896 1.7313 1.7313 1.5682 1.5682 1.5085 0.9628 0.9628 0.7105 0.7105 0.7405 0.7405 0.5942 0.5340 0.5340 0.3962 0.3962 0.4443 0.1238 0.3611 0.3183 0.2926 0.2613 0.2613 0.2498 0.2404 0.2011 0.1930 0.1930 0.1735 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15647639 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399930.00897387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08851299 PAW double counting = 62050.57887312 -60429.91659028 entropy T*S EENTRO = 0.00492706 eigenvalues EBANDS = -2438.68426365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20958247 eV energy without entropy = -416.21450952 energy(sigma->0) = -416.21122482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10361 total energy-change (2. order) :-0.1831325E+00 (-0.7609482E-03) number of electron 674.0000015 magnetization 2.2652955 augmentation part 200.0728100 magnetization 1.9386611 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.096372 electrons x Angstroem Tr[quadrupol] -14406.576931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction -5.484340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14724E+00 rms(broyden)= 0.14724E+00 rms(prec ) = 0.16995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 21.4789 2.4454 2.4454 1.7177 1.7177 1.6223 1.5589 1.5589 1.0266 1.0266 0.7109 0.7109 0.7463 0.7463 0.5585 0.5585 0.5798 0.4658 0.3963 0.3963 0.1238 0.3486 0.3486 0.2977 0.2645 0.2599 0.2599 0.2451 0.2230 0.2011 0.1929 0.1929 0.1735 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.16756956 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399924.35555498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84640553 PAW double counting = 62037.83735182 -60417.12698519 entropy T*S EENTRO = 0.00449503 eigenvalues EBANDS = -2443.33745249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39271496 eV energy without entropy = -416.39720999 energy(sigma->0) = -416.39421330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10326 total energy-change (2. order) :-0.7031256E-01 (-0.3778985E-03) number of electron 674.0000015 magnetization 2.0807285 augmentation part 200.0782624 magnetization 1.7879485 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.077834 electrons x Angstroem Tr[quadrupol] -14406.371255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction -5.126074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13580E+00 rms(broyden)= 0.13580E+00 rms(prec ) = 0.16046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 21.6834 2.5497 2.5497 1.7134 1.7134 1.7182 1.5446 1.5446 1.0529 1.0529 0.7111 0.7111 0.7523 0.7523 0.5964 0.5964 0.5887 0.4599 0.4599 0.3961 0.3961 0.3694 0.1238 0.3076 0.2978 0.2616 0.2616 0.2485 0.2430 0.2011 0.1930 0.1930 0.1688 0.1735 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.52592994 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399917.41846557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72916143 PAW double counting = 62036.85288103 -60416.15641800 entropy T*S EENTRO = 0.00398112 eigenvalues EBANDS = -2450.57155323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46302752 eV energy without entropy = -416.46700864 energy(sigma->0) = -416.46435456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.9147395E-01 (-0.4439478E-03) number of electron 674.0000015 magnetization 1.6408804 augmentation part 200.0867871 magnetization 1.3752112 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.058843 electrons x Angstroem Tr[quadrupol] -14405.986177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -4.050900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11005E+00 rms(broyden)= 0.11005E+00 rms(prec ) = 0.12727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 22.0785 2.6635 2.6635 1.7216 1.7216 1.9356 1.5199 1.5199 1.0798 1.0798 0.8332 0.8332 0.7102 0.7102 0.6979 0.6979 0.6099 0.5246 0.5246 0.3961 0.3961 0.1238 0.3514 0.3514 0.3065 0.2849 0.2614 0.2614 0.2486 0.2406 0.2011 0.1930 0.1930 0.1735 0.1686 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.60117987 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399904.90948619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56542796 PAW double counting = 62040.16651622 -60419.52824707 entropy T*S EENTRO = 0.00360575 eigenvalues EBANDS = -2464.02495376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55450147 eV energy without entropy = -416.55810722 energy(sigma->0) = -416.55570339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11936 total energy-change (2. order) :-0.1855236E+00 (-0.9220518E-03) number of electron 674.0000015 magnetization 1.3528515 augmentation part 200.1168564 magnetization 1.1671212 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.022637 electrons x Angstroem Tr[quadrupol] -14405.166993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.490848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77424E-01 rms(broyden)= 0.77422E-01 rms(prec ) = 0.83403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 22.3679 2.7562 2.7562 2.1991 1.7337 1.7337 1.5226 1.5226 1.1534 1.1534 0.9302 0.9302 0.7101 0.7101 0.7021 0.7021 0.5694 0.5485 0.5485 0.3962 0.3962 0.3973 0.3736 0.1238 0.3241 0.3031 0.2808 0.2613 0.2613 0.2485 0.2405 0.2011 0.1930 0.1930 0.1735 0.1685 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.16131826 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399878.44500456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25122900 PAW double counting = 62041.96550190 -60421.42669722 entropy T*S EENTRO = 0.00285799 eigenvalues EBANDS = -2492.82068623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74002509 eV energy without entropy = -416.74288309 energy(sigma->0) = -416.74097776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11759 total energy-change (2. order) :-0.1650386E+00 (-0.7342988E-03) number of electron 674.0000015 magnetization 1.1601637 augmentation part 200.1435398 magnetization 1.0170515 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.036615 electrons x Angstroem Tr[quadrupol] -14404.177026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 2.192963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58028E-01 rms(broyden)= 0.58026E-01 rms(prec ) = 0.61946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 22.4896 3.0392 3.0392 2.0591 1.7442 1.7442 1.4941 1.4941 1.3327 1.3327 0.9685 0.9685 0.7104 0.7104 0.7179 0.7179 0.6038 0.6038 0.5189 0.5189 0.3961 0.3961 0.4062 0.3687 0.1238 0.3113 0.3014 0.2729 0.2614 0.2614 0.2486 0.2400 0.2011 0.1930 0.1930 0.1735 0.1685 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.84510514 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399850.40864760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98435405 PAW double counting = 62045.10659241 -60424.62869391 entropy T*S EENTRO = 0.00276853 eigenvalues EBANDS = -2524.37799804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90506365 eV energy without entropy = -416.90783218 energy(sigma->0) = -416.90598650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11812 total energy-change (2. order) :-0.8914871E-01 (-0.6989424E-03) number of electron 674.0000015 magnetization 1.1375917 augmentation part 200.1600845 magnetization 1.0026907 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.118653 electrons x Angstroem Tr[quadrupol] -14402.971510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000412 eV added-field ion interaction 6.044287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47447E-01 rms(broyden)= 0.47445E-01 rms(prec ) = 0.53841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 22.5068 3.9740 3.1283 2.0537 2.0537 1.7485 1.7485 1.3592 1.3592 1.2842 0.9279 0.9279 0.7104 0.7104 0.7198 0.7198 0.7168 0.7168 0.5318 0.5318 0.5315 0.3961 0.3961 0.1238 0.3557 0.3557 0.3122 0.2962 0.2716 0.2613 0.2613 0.2485 0.2400 0.2011 0.1930 0.1930 0.1735 0.1685 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.69605583 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399821.12323458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81517992 PAW double counting = 62053.30382148 -60432.87068519 entropy T*S EENTRO = 0.00261468 eigenvalues EBANDS = -2557.38942026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99421236 eV energy without entropy = -416.99682705 energy(sigma->0) = -416.99508392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12199 total energy-change (2. order) :-0.6491324E-01 (-0.8522859E-03) number of electron 674.0000015 magnetization 0.9518772 augmentation part 200.1793977 magnetization 0.7824995 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.214382 electrons x Angstroem Tr[quadrupol] -14401.425363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction 9.001923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45867E-01 rms(broyden)= 0.45864E-01 rms(prec ) = 0.52843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3874 22.6501 5.0033 2.8454 2.2844 2.2844 1.7497 1.7497 1.3823 1.3823 1.2068 0.9172 0.9172 0.7104 0.7104 0.8623 0.7966 0.7079 0.7079 0.5496 0.5496 0.5180 0.3961 0.3961 0.4176 0.1238 0.3690 0.3360 0.3074 0.2911 0.2688 0.2615 0.2615 0.2485 0.2400 0.2011 0.1930 0.1930 0.1735 0.1685 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.65275910 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399788.25421909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68237228 PAW double counting = 62064.00480038 -60443.63792437 entropy T*S EENTRO = 0.00239474 eigenvalues EBANDS = -2593.08076440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05912560 eV energy without entropy = -417.06152034 energy(sigma->0) = -417.05992385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11829 total energy-change (2. order) :-0.4019604E-01 (-0.6592090E-03) number of electron 674.0000015 magnetization 0.4960882 augmentation part 200.1928451 magnetization 0.3307114 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.280757 electrons x Angstroem Tr[quadrupol] -14399.994135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002306 eV added-field ion interaction 7.600632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41273E-01 rms(broyden)= 0.41271E-01 rms(prec ) = 0.44515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4492 23.1092 7.2673 2.7256 2.7256 2.2079 1.7481 1.7481 1.4159 1.4159 1.2251 1.2251 0.9263 0.9263 0.7104 0.7104 0.7766 0.7202 0.7202 0.6081 0.6081 0.5001 0.5001 0.3961 0.3961 0.1238 0.3626 0.3626 0.3135 0.3003 0.2785 0.2609 0.2609 0.2589 0.2483 0.2400 0.2011 0.1930 0.1930 0.1735 0.1685 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.25050674 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399761.91003288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59495921 PAW double counting = 62068.99125725 -60448.66045394 entropy T*S EENTRO = 0.00230490 eigenvalues EBANDS = -2617.93931869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09932165 eV energy without entropy = -417.10162655 energy(sigma->0) = -417.10008995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12056 total energy-change (2. order) :-0.7658386E-01 (-0.7876107E-03) number of electron 674.0000015 magnetization 0.2754177 augmentation part 200.1982022 magnetization 0.1734071 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.316996 electrons x Angstroem Tr[quadrupol] -14398.826982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002940 eV added-field ion interaction 6.690087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44342E-01 rms(broyden)= 0.44341E-01 rms(prec ) = 0.50581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 23.3507 8.2991 2.8628 2.8628 2.1675 1.7481 1.7481 1.4377 1.4377 1.2527 1.2527 0.9236 0.9236 0.7104 0.7104 0.7756 0.7302 0.7302 0.6374 0.6374 0.4958 0.4958 0.3961 0.3961 0.4480 0.1238 0.3522 0.3522 0.3085 0.2941 0.2736 0.2613 0.2613 0.2402 0.2480 0.2480 0.2011 0.1930 0.1930 0.1735 0.1685 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.33932833 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399739.65823606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48459227 PAW double counting = 62069.34903198 -60449.01161715 entropy T*S EENTRO = 0.00227064 eigenvalues EBANDS = -2639.25273129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17590550 eV energy without entropy = -417.17817615 energy(sigma->0) = -417.17666238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) :-0.4484373E-01 (-0.2752420E-03) number of electron 674.0000015 magnetization 0.0922875 augmentation part 200.1960744 magnetization 0.0336562 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.315796 electrons x Angstroem Tr[quadrupol] -14399.161757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002918 eV added-field ion interaction 19.855862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38321E-01 rms(broyden)= 0.38321E-01 rms(prec ) = 0.46013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 23.4284 8.4314 2.8154 2.8154 2.3756 1.7478 1.7478 1.4408 1.4408 1.2938 1.2938 0.9235 0.9235 0.7104 0.7104 0.7557 0.7557 0.7077 0.7077 0.5709 0.5709 0.5380 0.5380 0.3961 0.3961 0.1238 0.3711 0.3711 0.3297 0.3169 0.2978 0.2713 0.2614 0.2614 0.2488 0.2400 0.2443 0.2011 0.1930 0.1930 0.1735 0.1685 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.50512516 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399734.60727827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43924819 PAW double counting = 62069.85505456 -60449.51386394 entropy T*S EENTRO = 0.00213365 eigenvalues EBANDS = -2657.47262435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22074924 eV energy without entropy = -417.22288289 energy(sigma->0) = -417.22146045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10819 total energy-change (2. order) :-0.2731409E-01 (-0.1313698E-03) number of electron 674.0000015 magnetization -0.0744192 augmentation part 200.1893692 magnetization -0.0833093 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.300978 electrons x Angstroem Tr[quadrupol] -14399.045228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002650 eV added-field ion interaction 13.536101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24869E-01 rms(broyden)= 0.24868E-01 rms(prec ) = 0.28463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 23.5724 8.9895 2.8381 2.8381 2.1996 1.7470 1.7470 1.5310 1.5310 1.3514 1.3514 1.0201 1.0201 0.8940 0.8940 0.7104 0.7104 0.7192 0.7192 0.6129 0.6129 0.6230 0.5156 0.5156 0.3961 0.3961 0.1238 0.3623 0.3623 0.3268 0.3084 0.2939 0.2709 0.2613 0.2613 0.2485 0.2401 0.2430 0.2011 0.1930 0.1930 0.1735 0.1685 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.18563185 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399738.79829316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42203286 PAW double counting = 62070.88891810 -60450.55677754 entropy T*S EENTRO = 0.00211096 eigenvalues EBANDS = -2646.96314216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24806332 eV energy without entropy = -417.25017429 energy(sigma->0) = -417.24876698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11421 total energy-change (2. order) :-0.3794407E-01 (-0.1639850E-03) number of electron 674.0000015 magnetization -0.1933329 augmentation part 200.1833243 magnetization -0.1552333 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.278512 electrons x Angstroem Tr[quadrupol] -14399.017660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002269 eV added-field ion interaction 9.201812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20591E-01 rms(broyden)= 0.20591E-01 rms(prec ) = 0.23200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4878 23.6373 8.4231 2.7837 1.6967 1.6967 2.1440 2.1440 1.9758 1.1168 1.1168 0.9798 0.9798 0.8832 0.8832 0.7409 0.7409 0.6163 0.5738 0.5738 0.5111 0.4684 0.1307 0.4013 0.3673 0.3673 0.3256 0.1696 0.1732 0.1655 0.1936 0.1952 0.2024 0.3059 0.2960 0.2648 0.2648 0.2695 0.2484 0.2413 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.85172318 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399742.51084142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39088523 PAW double counting = 62070.20152000 -60449.86926015 entropy T*S EENTRO = 0.00209035 eigenvalues EBANDS = -2638.92358034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28600740 eV energy without entropy = -417.28809775 energy(sigma->0) = -417.28670418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12260 total energy-change (2. order) :-0.3720417E-01 (-0.2710888E-03) number of electron 674.0000015 magnetization -0.1047398 augmentation part 200.1699271 magnetization -0.0303262 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.235695 electrons x Angstroem Tr[quadrupol] -14399.331989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001625 eV added-field ion interaction 7.083935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13472E-01 rms(broyden)= 0.13469E-01 rms(prec ) = 0.14451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 23.5247 9.4580 2.7904 2.4987 2.4987 1.7022 1.7022 1.6183 1.2442 1.2442 1.0207 1.0207 0.8343 0.8343 0.8067 0.8067 0.5558 0.5558 0.6154 0.5535 0.5535 0.4793 0.1339 0.3692 0.3692 0.3445 0.1655 0.1697 0.1732 0.1936 0.1955 0.2027 0.3128 0.3007 0.2945 0.2649 0.2649 0.2694 0.2484 0.2414 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.73449114 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399752.50435619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39254118 PAW double counting = 62062.91266312 -60442.50610836 entropy T*S EENTRO = 0.00226251 eigenvalues EBANDS = -2626.92616075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32321157 eV energy without entropy = -417.32547409 energy(sigma->0) = -417.32396575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11186 total energy-change (2. order) :-0.3976455E-01 (-0.7987970E-04) number of electron 674.0000015 magnetization -0.0273755 augmentation part 200.1654602 magnetization 0.0224241 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.226203 electrons x Angstroem Tr[quadrupol] -14399.324773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001497 eV added-field ion interaction 6.798650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11592E-01 rms(broyden)= 0.11591E-01 rms(prec ) = 0.14775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 23.4511 9.9703 2.8068 2.5417 2.5417 1.6999 1.6999 1.7626 1.3011 1.3011 1.0483 1.0483 0.8781 0.8781 0.6962 0.6962 0.5715 0.5715 0.6104 0.6104 0.5843 0.4825 0.4385 0.1338 0.3712 0.3712 0.1655 0.1697 0.1733 0.1937 0.1954 0.2028 0.3216 0.3134 0.2998 0.2886 0.2652 0.2652 0.2694 0.2486 0.2414 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.44933442 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399753.59321783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36143720 PAW double counting = 62062.01979019 -60441.59583915 entropy T*S EENTRO = 0.00220992 eigenvalues EBANDS = -2625.57814664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36297612 eV energy without entropy = -417.36518604 energy(sigma->0) = -417.36371276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10663 total energy-change (2. order) :-0.2330700E-01 (-0.2904854E-04) number of electron 674.0000015 magnetization -0.0141503 augmentation part 200.1640647 magnetization 0.0110747 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.221084 electrons x Angstroem Tr[quadrupol] -14399.322345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001430 eV added-field ion interaction 6.644802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10460E-01 rms(broyden)= 0.10459E-01 rms(prec ) = 0.14408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5019 23.4500 10.4890 2.8581 2.5317 2.5317 1.7001 1.7001 1.8817 1.3462 1.3462 1.1130 1.1130 0.9274 0.9274 0.7292 0.7292 0.7729 0.6772 0.5480 0.5480 0.5905 0.5308 0.4673 0.1341 0.3727 0.3727 0.3521 0.3297 0.1655 0.1697 0.1732 0.1936 0.1956 0.2026 0.3084 0.2943 0.2818 0.2629 0.2629 0.2701 0.2485 0.2413 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.29555289 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399754.21660191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34302435 PAW double counting = 62061.00192448 -60440.56784000 entropy T*S EENTRO = 0.00218828 eigenvalues EBANDS = -2624.81598697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38628312 eV energy without entropy = -417.38847140 energy(sigma->0) = -417.38701254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) :-0.2017599E-01 (-0.1731381E-04) number of electron 674.0000015 magnetization -0.0336537 augmentation part 200.1654724 magnetization -0.0206917 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.217955 electrons x Angstroem Tr[quadrupol] -14399.688816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001390 eV added-field ion interaction 13.704024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70287E-02 rms(broyden)= 0.70284E-02 rms(prec ) = 0.92320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 23.4509 10.9661 2.9145 2.6064 2.6064 1.6985 1.6985 1.7685 1.5073 1.5073 1.0814 1.0814 1.0677 0.9301 0.9301 0.7377 0.7377 0.5612 0.5612 0.6283 0.6071 0.6071 0.4839 0.4240 0.1323 0.3700 0.3700 0.3547 0.1655 0.1732 0.1694 0.1936 0.1953 0.2023 0.3195 0.3058 0.2952 0.2622 0.2622 0.2706 0.2676 0.2484 0.2413 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.35481530 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399754.68706392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32379472 PAW double counting = 62059.28708058 -60438.84872968 entropy T*S EENTRO = 0.00222452 eigenvalues EBANDS = -2631.41003639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40645911 eV energy without entropy = -417.40868363 energy(sigma->0) = -417.40720062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) :-0.1314919E-01 (-0.1457610E-04) number of electron 674.0000015 magnetization -0.0005999 augmentation part 200.1671023 magnetization 0.0097717 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.208190 electrons x Angstroem Tr[quadrupol] -14399.578457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001268 eV added-field ion interaction 9.984250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72758E-02 rms(broyden)= 0.72755E-02 rms(prec ) = 0.97197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 16.5281 8.4904 1.9747 1.9747 2.4631 2.3253 2.3253 1.8967 1.1652 1.1652 0.8363 0.8363 0.8851 0.8851 0.8643 0.6621 0.6621 0.6692 0.6692 0.5000 0.1029 0.4009 0.4009 0.3795 0.3534 0.1735 0.1680 0.1655 0.1936 0.1996 0.2145 0.3177 0.3132 0.2978 0.2905 0.2719 0.2579 0.2526 0.2406 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.63516313 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399755.76508782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31108145 PAW double counting = 62057.89138498 -60437.45420424 entropy T*S EENTRO = 0.00232143 eigenvalues EBANDS = -2626.61172299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41960830 eV energy without entropy = -417.42192972 energy(sigma->0) = -417.42038211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9045 total energy-change (2. order) :-0.2126713E-02 (-0.6462655E-05) number of electron 674.0000015 magnetization 0.0100502 augmentation part 200.1683825 magnetization 0.0107537 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.203222 electrons x Angstroem Tr[quadrupol] -14399.538235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001208 eV added-field ion interaction 7.926983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58882E-02 rms(broyden)= 0.58879E-02 rms(prec ) = 0.77022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 16.3911 8.9863 1.9640 1.9640 2.5350 2.5350 2.3965 2.0523 1.0637 1.0637 1.0918 1.0918 0.8199 0.8199 0.8884 0.7185 0.6664 0.6664 0.5699 0.5699 0.4967 0.1031 0.4046 0.3805 0.3805 0.3512 0.1735 0.1679 0.1655 0.1936 0.1997 0.2134 0.3177 0.3101 0.2979 0.2842 0.2717 0.2406 0.2431 0.2525 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.57795596 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399756.84843987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31241169 PAW double counting = 62057.88857564 -60437.45597712 entropy T*S EENTRO = 0.00238323 eigenvalues EBANDS = -2623.47010031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42173501 eV energy without entropy = -417.42411824 energy(sigma->0) = -417.42252942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8453 total energy-change (2. order) :-0.2453181E-02 (-0.5481447E-05) number of electron 674.0000015 magnetization -0.0195078 augmentation part 200.1677633 magnetization -0.0198225 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.197395 electrons x Angstroem Tr[quadrupol] -14399.563753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001140 eV added-field ion interaction 7.110733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41057E-02 rms(broyden)= 0.41055E-02 rms(prec ) = 0.55768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 16.4460 9.3091 1.9900 1.9900 2.9921 2.6510 2.2022 2.2022 1.1427 1.1427 1.1095 1.1095 0.8272 0.8272 0.9125 0.7347 0.6682 0.6682 0.6127 0.6127 0.5257 0.1026 0.4096 0.4096 0.3688 0.3688 0.1735 0.1655 0.1679 0.1935 0.1997 0.2139 0.3281 0.3181 0.3087 0.2953 0.2788 0.2716 0.2526 0.2405 0.2431 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.76177438 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399758.13348632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31244996 PAW double counting = 62058.14629260 -60437.71655503 entropy T*S EENTRO = 0.00234748 eigenvalues EBANDS = -2621.36846703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42418819 eV energy without entropy = -417.42653567 energy(sigma->0) = -417.42497068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8066 total energy-change (2. order) :-0.1489657E-02 (-0.4055687E-05) number of electron 674.0000015 magnetization -0.0322368 augmentation part 200.1675748 magnetization -0.0263822 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.191087 electrons x Angstroem Tr[quadrupol] -14399.643153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001068 eV added-field ion interaction 6.883492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22768E-02 rms(broyden)= 0.22765E-02 rms(prec ) = 0.26511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 16.5185 9.5507 3.4830 2.0047 2.0047 2.5462 2.1735 2.1735 1.3352 1.2374 1.2374 1.1311 0.8323 0.8323 0.9052 0.6942 0.6942 0.7018 0.7018 0.5964 0.5964 0.5073 0.0986 0.3945 0.3814 0.3814 0.3536 0.1655 0.1679 0.1735 0.1933 0.1997 0.2136 0.3229 0.3139 0.3038 0.2946 0.2524 0.2404 0.2431 0.2471 0.2759 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.53460472 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399759.70182621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31300040 PAW double counting = 62058.23898894 -60437.81256918 entropy T*S EENTRO = 0.00235639 eigenvalues EBANDS = -2619.57168868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42567785 eV energy without entropy = -417.42803424 energy(sigma->0) = -417.42646331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7326 total energy-change (2. order) :-0.6682295E-03 (-0.2189600E-05) number of electron 674.0000015 magnetization -0.0274209 augmentation part 200.1676518 magnetization -0.0184180 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.187935 electrons x Angstroem Tr[quadrupol] -14399.658616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001033 eV added-field ion interaction 6.209214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20916E-02 rms(broyden)= 0.20913E-02 rms(prec ) = 0.21900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 16.5712 10.0539 3.6337 2.0082 2.0082 2.4447 2.1709 2.1709 1.7205 1.2435 1.2435 1.2057 0.8416 0.8416 0.9106 0.7327 0.7327 0.6802 0.6802 0.6220 0.6220 0.0890 0.5086 0.4163 0.1680 0.1655 0.1734 0.3847 0.3753 0.3753 0.1933 0.1999 0.2126 0.3541 0.3170 0.3170 0.3006 0.2933 0.2740 0.2710 0.2524 0.2404 0.2456 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.86036139 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399760.57551697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31391814 PAW double counting = 62058.38553333 -60437.96090214 entropy T*S EENTRO = 0.00236521 eigenvalues EBANDS = -2618.02356079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42634608 eV energy without entropy = -417.42871128 energy(sigma->0) = -417.42713448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7001 total energy-change (2. order) :-0.4925476E-03 (-0.1479020E-05) number of electron 674.0000015 magnetization -0.0150453 augmentation part 200.1676166 magnetization -0.0066077 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.186616 electrons x Angstroem Tr[quadrupol] -14399.702664 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001019 eV added-field ion interaction 6.722441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15275E-02 rms(broyden)= 0.15272E-02 rms(prec ) = 0.16997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2150 12.7391 7.3042 2.9497 2.4181 2.4181 2.0811 1.6648 1.6648 1.2307 1.2307 0.8976 0.8976 1.0056 0.8427 0.7524 0.7524 0.6209 0.6209 0.5502 0.5228 0.5228 0.0916 0.3875 0.3600 0.3600 0.1655 0.1680 0.1732 0.1931 0.3196 0.3148 0.3029 0.2366 0.2456 0.2456 0.2422 0.2871 0.2697 0.2749 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.37360318 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399760.96484769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31467115 PAW double counting = 62058.59438039 -60438.17001651 entropy T*S EENTRO = 0.00235354 eigenvalues EBANDS = -2618.14843844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42683863 eV energy without entropy = -417.42919216 energy(sigma->0) = -417.42762314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6770 total energy-change (2. order) :-0.3313521E-03 (-0.8724304E-06) number of electron 674.0000015 magnetization -0.0073218 augmentation part 200.1674931 magnetization -0.0019018 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.185667 electrons x Angstroem Tr[quadrupol] -14399.987001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001009 eV added-field ion interaction 12.227870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10459E-02 rms(broyden)= 0.10455E-02 rms(prec ) = 0.11915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2161 12.7619 7.6481 2.9940 2.3919 2.3146 2.3146 1.6499 1.6499 1.5831 1.1403 1.1403 0.8829 0.8829 0.8181 0.7504 0.7504 0.6128 0.6128 0.5869 0.5217 0.5217 0.0883 0.4628 0.3892 0.3558 0.3458 0.1655 0.1680 0.1732 0.1931 0.3194 0.3102 0.2989 0.2366 0.2422 0.2452 0.2452 0.2784 0.2752 0.2721 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.87904233 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399761.11445854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31504982 PAW double counting = 62058.67273866 -60438.24741946 entropy T*S EENTRO = 0.00233786 eigenvalues EBANDS = -2623.50591641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42716998 eV energy without entropy = -417.42950783 energy(sigma->0) = -417.42794926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6151 total energy-change (2. order) :-0.3430705E-03 (-0.6764552E-06) number of electron 674.0000015 magnetization -0.0053964 augmentation part 200.1674432 magnetization -0.0020359 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.184818 electrons x Angstroem Tr[quadrupol] -14400.102281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000999 eV added-field ion interaction 14.377690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88676E-03 rms(broyden)= 0.88638E-03 rms(prec ) = 0.11969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2213 12.8464 7.9454 2.9788 2.4707 2.4707 1.6293 1.6293 1.9736 1.9736 1.2373 1.2373 0.8732 0.8732 0.8489 0.7794 0.7794 0.7410 0.6209 0.6209 0.5261 0.5261 0.5447 0.0862 0.3877 0.3623 0.3623 0.1655 0.1680 0.1732 0.1931 0.3233 0.3193 0.3048 0.2305 0.2926 0.2405 0.2423 0.2501 0.2462 0.2726 0.2726 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.02887214 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399761.24096945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31520265 PAW double counting = 62058.78438025 -60438.35891754 entropy T*S EENTRO = 0.00234445 eigenvalues EBANDS = -2625.52988131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42751305 eV energy without entropy = -417.42985749 energy(sigma->0) = -417.42829453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5133 total energy-change (2. order) :-0.2902101E-03 (-0.3871927E-06) number of electron 674.0000015 magnetization -0.0032855 augmentation part 200.1674518 magnetization -0.0011718 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.184159 electrons x Angstroem Tr[quadrupol] -14400.082110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000992 eV added-field ion interaction 13.776933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49664E-03 rms(broyden)= 0.49600E-03 rms(prec ) = 0.60600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 12.8518 7.9685 2.8867 2.6701 2.6701 1.6378 1.6378 2.1566 1.9528 1.2907 1.2907 0.8666 0.8666 0.9212 0.7935 0.7935 0.7423 0.6239 0.6239 0.0853 0.5782 0.5336 0.5336 0.4362 0.1655 0.1680 0.1730 0.3876 0.1931 0.3585 0.3585 0.2259 0.3193 0.3119 0.3056 0.2913 0.2401 0.2423 0.2500 0.2463 0.2709 0.2716 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.42812199 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399761.42293607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31527080 PAW double counting = 62058.81331691 -60438.38792923 entropy T*S EENTRO = 0.00233510 eigenvalues EBANDS = -2624.74743853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42780326 eV energy without entropy = -417.43013836 energy(sigma->0) = -417.42858162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4647 total energy-change (2. order) :-0.1186582E-03 (-0.2155604E-06) number of electron 674.0000015 magnetization -0.0015445 augmentation part 200.1674890 magnetization -0.0002886 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.183680 electrons x Angstroem Tr[quadrupol] -14400.033594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000987 eV added-field ion interaction 12.645020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33699E-03 rms(broyden)= 0.33605E-03 rms(prec ) = 0.36992E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2264 12.8768 8.2837 2.8164 2.8164 2.7231 1.6508 1.6508 2.1356 2.1356 1.5758 1.0989 1.0989 0.8908 0.8908 0.7946 0.7946 0.6985 0.6985 0.6218 0.6218 0.0816 0.5646 0.5131 0.5131 0.4040 0.1655 0.1679 0.1732 0.3754 0.3655 0.3527 0.1930 0.2140 0.3193 0.3044 0.3044 0.2904 0.2750 0.2721 0.2595 0.2501 0.2402 0.2421 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.29621420 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399761.58804229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31545804 PAW double counting = 62058.79791370 -60438.37253152 entropy T*S EENTRO = 0.00234381 eigenvalues EBANDS = -2623.45073361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42792192 eV energy without entropy = -417.43026572 energy(sigma->0) = -417.42870319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4015 total energy-change (2. order) :-0.1098641E-03 (-0.1464461E-06) number of electron 674.0000015 magnetization -0.0001330 augmentation part 200.1675034 magnetization 0.0006326 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.183202 electrons x Angstroem Tr[quadrupol] -14400.065982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000982 eV added-field ion interaction 13.158744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24212E-03 rms(broyden)= 0.24084E-03 rms(prec ) = 0.26963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1675 10.4686 7.4208 3.0000 3.0000 2.0486 2.0486 1.8774 1.0871 1.0871 1.3336 1.2543 0.7868 0.7868 0.8455 0.8455 0.7880 0.6784 0.6246 0.6246 0.0699 0.5168 0.4664 0.4664 0.3928 0.3758 0.3555 0.1655 0.1675 0.1929 0.3202 0.3095 0.3001 0.2158 0.2314 0.2762 0.2730 0.2550 0.2581 0.2410 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.80994276 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399761.70357081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31551410 PAW double counting = 62058.75229076 -60438.32690030 entropy T*S EENTRO = 0.00233896 eigenvalues EBANDS = -2623.84910301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42803178 eV energy without entropy = -417.43037074 energy(sigma->0) = -417.42881143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3233 total energy-change (2. order) :-0.4091816E-04 (-0.7040636E-07) number of electron 674.0000015 magnetization -0.0015426 augmentation part 200.1674702 magnetization -0.0012292 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.182969 electrons x Angstroem Tr[quadrupol] -14400.095331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000979 eV added-field ion interaction 13.687892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18473E-03 rms(broyden)= 0.18307E-03 rms(prec ) = 0.22367E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 10.4733 7.4308 3.6179 2.7767 2.2627 2.2627 1.0765 1.0765 1.5600 1.4151 1.4151 0.8039 0.8039 0.8538 0.8538 0.7951 0.7951 0.6467 0.6467 0.6037 0.0692 0.5293 0.4561 0.3957 0.3798 0.1656 0.1675 0.3584 0.1929 0.3219 0.3154 0.3154 0.2146 0.2973 0.2311 0.2763 0.2717 0.2543 0.2543 0.2410 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.33909337 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399761.75865762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31565083 PAW double counting = 62058.73833052 -60438.31264254 entropy T*S EENTRO = 0.00234234 eigenvalues EBANDS = -2624.32364537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42807270 eV energy without entropy = -417.43041504 energy(sigma->0) = -417.42885348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5306951E-04 (-0.5235908E-07) number of electron 674.0000015 magnetization -0.0014566 augmentation part 200.1674602 magnetization -0.0008126 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.182679 electrons x Angstroem Tr[quadrupol] -14400.152506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000976 eV added-field ion interaction 14.756342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24203E-03 rms(broyden)= 0.24076E-03 rms(prec ) = 0.32497E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 10.4626 7.4612 3.7909 2.6488 2.2756 2.2756 1.6532 1.6532 1.4719 1.0788 1.0788 0.7990 0.7990 0.9118 0.8521 0.8521 0.7825 0.6470 0.6470 0.6362 0.0744 0.5109 0.4637 0.4637 0.3898 0.3796 0.1656 0.1674 0.3531 0.1929 0.2106 0.3213 0.3072 0.3072 0.2286 0.2931 0.2762 0.2717 0.2549 0.2514 0.2411 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.40754709 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399761.80983704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31567068 PAW double counting = 62058.70929758 -60438.28353901 entropy T*S EENTRO = 0.00234119 eigenvalues EBANDS = -2625.34106201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42812577 eV energy without entropy = -417.43046696 energy(sigma->0) = -417.42890616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2762 total energy-change (2. order) :-0.2856369E-04 (-0.2806355E-07) number of electron 674.0000015 magnetization -0.0030296 augmentation part 200.1674402 magnetization -0.0023739 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.182512 electrons x Angstroem Tr[quadrupol] -14400.181177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000975 eV added-field ion interaction 15.287403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21282E-03 rms(broyden)= 0.21138E-03 rms(prec ) = 0.29718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 10.4847 7.4426 4.2829 2.6953 2.2956 2.2956 1.7265 1.7265 1.1054 1.1054 1.4978 1.0174 0.8013 0.8013 0.8531 0.8531 0.7833 0.6567 0.6567 0.6263 0.0802 0.5370 0.5370 0.4937 0.1655 0.1673 0.4130 0.3794 0.3794 0.3552 0.1929 0.2083 0.3212 0.3054 0.3054 0.2277 0.2877 0.2763 0.2707 0.2546 0.2496 0.2411 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.93860954 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399761.84817724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31574793 PAW double counting = 62058.71063752 -60438.28496581 entropy T*S EENTRO = 0.00234221 eigenvalues EBANDS = -2625.83380425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42815433 eV energy without entropy = -417.43049654 energy(sigma->0) = -417.42893507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2950 total energy-change (2. order) :-0.3244452E-04 (-0.2969617E-07) number of electron 674.0000015 magnetization -0.0030822 augmentation part 200.1674505 magnetization -0.0021145 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.182410 electrons x Angstroem Tr[quadrupol] -14400.181925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000973 eV added-field ion interaction 15.278863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18198E-03 rms(broyden)= 0.18030E-03 rms(prec ) = 0.22787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1748 10.5058 7.4277 4.4940 2.6123 2.6123 2.1501 1.8021 1.8021 1.5270 1.0902 1.0902 1.1120 0.8053 0.8053 0.8510 0.8510 0.8048 0.7484 0.6526 0.6526 0.6423 0.5304 0.0846 0.4784 0.4136 0.4136 0.3840 0.3655 0.1669 0.1656 0.1829 0.1929 0.3365 0.3209 0.3080 0.2981 0.2228 0.2766 0.2723 0.2569 0.2550 0.2396 0.2446 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.93007035 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399761.87067496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31573196 PAW double counting = 62058.69897650 -60438.27341180 entropy T*S EENTRO = 0.00234096 eigenvalues EBANDS = -2625.80267554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42818678 eV energy without entropy = -417.43052773 energy(sigma->0) = -417.42896710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.1464915E-04 (-0.1921683E-07) number of electron 674.0000015 magnetization -0.0009806 augmentation part 200.1674527 magnetization -0.0000618 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.182330 electrons x Angstroem Tr[quadrupol] -14400.155372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000973 eV added-field ion interaction 14.728157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12374E-03 rms(broyden)= 0.12125E-03 rms(prec ) = 0.12430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1469 9.9068 5.8045 4.3465 3.0181 2.1175 2.1175 1.7065 1.7065 1.1744 1.1744 0.8021 0.8021 0.9093 0.8590 0.7825 0.7101 0.7101 0.6766 0.5644 0.0649 0.4920 0.4078 0.4078 0.3956 0.1680 0.1653 0.3710 0.1994 0.3389 0.3162 0.3162 0.3112 0.2214 0.2925 0.2345 0.2491 0.2491 0.2426 0.2718 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.37936551 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399761.90184374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31577643 PAW double counting = 62058.68802668 -60438.26254732 entropy T*S EENTRO = 0.00234162 eigenvalues EBANDS = -2625.22077637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42820143 eV energy without entropy = -417.43054304 energy(sigma->0) = -417.42898197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2588 total energy-change (2. order) : 0.5876973E-05 (-0.1922647E-07) number of electron 674.0000015 magnetization -0.0009806 augmentation part 200.1674527 magnetization -0.0000618 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.182232 electrons x Angstroem Tr[quadrupol] -14400.156433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000972 eV added-field ion interaction 14.720210 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.37141983 Ewald energy TEWEN = 349923.62082245 -Hartree energ DENC = -399761.93858338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31589985 PAW double counting = 62058.68602958 -60438.26054384 entropy T*S EENTRO = 0.00234142 eigenvalues EBANDS = -2625.17621476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42819555 eV energy without entropy = -417.43053696 energy(sigma->0) = -417.42897602 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0009 2 -73.9997 3 -74.0019 4 -73.9976 5 -73.9950 6 -73.9799 7 -73.9978 8 -73.9949 9 -73.9813 10 -73.9955 11 -73.9981 12 -73.9969 13 -73.9807 14 -73.9948 15 -73.9950 16 -73.9788 17 -74.5091 18 -74.5018 19 -74.5103 20 -74.4947 21 -74.5074 22 -74.4954 23 -74.5032 24 -74.4738 25 -74.5079 26 -74.5108 27 -74.4962 28 -74.4802 29 -74.5227 30 -74.5175 31 -74.4760 32 -74.5184 33 -74.4800 34 -74.4723 35 -74.4932 36 -74.4830 37 -74.4801 38 -74.4857 39 -74.4863 40 -74.4799 41 -74.4803 42 -74.4893 43 -74.4864 44 -74.4855 45 -74.4835 46 -74.4896 47 -74.4854 48 -74.4775 49 -74.0208 50 -73.9539 51 -74.2913 52 -73.9617 53 -73.9559 54 -73.9764 55 -73.9507 56 -73.9918 57 -73.9554 58 -73.9562 59 -73.9723 60 -73.9859 61 -73.9854 62 -73.9698 63 -73.9927 64 -73.9849 65 -41.4429 66 -41.2131 67 -40.0426 68 -40.7975 69 -78.0734 70 -77.3066 71 -75.8090 72 -76.0783 73 -94.2648 E-fermi : -0.3151 XC(G=0): -5.1552 alpha+bet : -5.3620 Fermi energy: -0.3151466473 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0625 1.00000 2 -22.4795 1.00000 3 -21.6543 1.00000 4 -20.3939 1.00000 5 -10.3938 1.00000 6 -10.1306 1.00000 7 -9.9413 1.00000 8 -9.6891 1.00000 9 -8.5837 1.00000 10 -8.1111 1.00000 11 -8.1058 1.00000 12 -8.1054 1.00000 13 -8.1023 1.00000 14 -8.0953 1.00000 15 -8.0947 1.00000 16 -7.6992 1.00000 17 -7.4537 1.00000 18 -7.4087 1.00000 19 -7.1953 1.00000 20 -7.1712 1.00000 21 -7.1671 1.00000 22 -7.1028 1.00000 23 -7.0284 1.00000 24 -7.0248 1.00000 25 -7.0239 1.00000 26 -7.0142 1.00000 27 -7.0121 1.00000 28 -7.0109 1.00000 29 -7.0091 1.00000 30 -7.0077 1.00000 31 -6.8343 1.00000 32 -6.5664 1.00000 33 -6.5631 1.00000 34 -6.5556 1.00000 35 -6.2726 1.00000 36 -6.2641 1.00000 37 -6.2633 1.00000 38 -6.2609 1.00000 39 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392 3.3623 0.00000 393 3.3862 0.00000 394 3.3907 0.00000 395 3.3984 0.00000 396 3.4135 0.00000 397 3.4985 0.00000 398 4.0886 0.00000 399 4.1887 0.00000 400 4.2683 0.00000 401 4.3682 0.00000 402 4.3929 0.00000 403 4.4605 0.00000 404 4.6618 0.00000 405 5.1214 0.00000 406 5.1889 0.00000 407 5.2117 0.00000 408 5.2275 0.00000 409 5.2531 0.00000 410 5.2693 0.00000 411 5.2790 0.00000 412 5.3498 0.00000 413 5.4579 0.00000 414 5.5870 0.00000 415 5.6366 0.00000 416 5.6923 0.00000 417 5.7486 0.00000 418 5.7786 0.00000 419 5.8008 0.00000 420 5.9275 0.00000 421 5.9471 0.00000 422 6.0184 0.00000 423 6.0833 0.00000 424 6.2093 0.00000 425 6.2581 0.00000 426 6.2968 0.00000 427 6.3247 0.00000 428 6.3654 0.00000 429 6.3904 0.00000 430 6.5329 0.00000 431 6.6896 0.00000 432 6.7892 0.00000 433 6.7972 0.00000 434 6.8448 0.00000 435 6.8742 0.00000 436 6.9412 0.00000 437 7.0159 0.00000 438 7.0552 0.00000 439 7.0657 0.00000 440 7.0697 0.00000 441 7.1301 0.00000 442 7.1648 0.00000 443 7.2239 0.00000 444 7.2736 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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) -37.67030 E6 (eV) : -19.9031 E8 (eV) : -17.7672 % 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 385518.84182384756.73548************ -200.50513 340.77638 153.54164 Hartree395668.34090395073.44800************ -75.57499 226.09962 184.60772 E(xc) -2991.43823 -2992.18077 -3010.87042 -0.50526 0.42614 -0.19384 Local ************************799155.15715 248.28994 -559.34548 -348.64870 n-local 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-.185E+01 0.255E-04 -.652E-04 -.195E-03 ----------------------------------------------------------------------------------------------- -.144E+02 0.315E+01 0.332E+02 -.853E-13 0.284E-12 -.191E-10 0.144E+02 -.315E+01 -.332E+02 -.127E-03 -.149E-03 0.291E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08731 6.40138 29.04746 -0.007459 0.007222 -0.165418 9.70152 8.80162 29.04745 -0.001361 -0.004175 -0.167902 8.31576 6.40135 29.04758 0.005146 0.007470 -0.163953 6.92981 8.80168 29.04699 -0.002752 0.004308 -0.195255 12.47292 4.00076 29.04722 -0.007586 -0.002760 -0.154073 11.08676 1.60019 29.04672 -0.016978 -0.003184 -0.193426 9.70148 4.00089 29.04695 -0.001841 -0.002669 -0.192517 2.77196 1.60035 29.04724 -0.008365 0.001867 -0.158056 15.24498 8.80224 29.04698 -0.002925 0.018382 -0.187377 13.85907 6.40175 29.04732 -0.004781 0.011789 -0.154957 12.47328 8.80173 29.04692 0.000612 0.004814 -0.189496 5.54402 6.40163 29.04752 0.000449 0.011058 -0.155249 8.31617 1.60026 29.04683 0.013454 -0.004679 -0.193077 6.93017 4.00083 29.04748 0.007327 -0.000029 -0.156470 5.54430 1.60030 29.04732 0.005439 -0.003958 -0.155832 4.15812 4.00094 29.04679 -0.003929 0.002142 -0.173529 12.47299 7.20075 2.26784 -0.002472 -0.022693 0.116918 11.08765 4.80128 2.26770 0.014326 0.003144 0.110153 9.70152 7.20115 2.26891 0.003069 -0.008191 0.159254 2.77339 4.79983 2.27049 0.037245 -0.035795 0.217929 5.54345 0.00006 2.26770 -0.014423 -0.005813 0.112475 4.15750 2.40189 2.27000 -0.016673 0.034256 0.201344 2.77263 0.00019 2.26749 0.016490 0.001254 0.101299 1.38832 2.40158 2.26905 0.074398 0.034703 0.165221 8.31578 4.80144 2.26759 0.005447 0.007894 0.102013 6.93018 7.20123 2.26766 0.010579 -0.003610 0.109385 5.54243 4.80010 2.26976 -0.041227 -0.027475 0.179981 4.15798 7.19942 2.26850 -0.001452 -0.066283 0.135592 9.70193 2.39973 2.26763 0.019678 -0.020772 0.109450 8.31612 0.00052 2.26773 0.011538 0.006629 0.108912 6.92824 2.40116 2.26832 -0.054048 0.019000 0.129236 11.08712 0.00056 2.26752 0.003730 0.010640 0.096651 5.53426 3.19832 4.53481 0.006329 0.002317 0.044026 4.16020 5.58840 4.54081 0.003197 0.003499 0.050855 2.78527 3.20204 4.54864 -0.002741 -0.001945 0.046957 12.47392 5.59687 4.52280 0.000560 -0.002635 0.057777 6.93591 0.79652 4.51644 -0.000291 0.005104 0.053024 11.09179 7.99626 4.52059 0.006038 0.006645 0.046093 4.15945 0.79127 4.52029 0.000730 0.006088 0.058141 13.86434 7.99718 4.51565 0.001902 0.000980 0.052267 9.70311 5.59331 4.52406 0.000276 -0.009093 0.045437 8.32218 3.18933 4.51049 -0.006637 0.000613 0.054195 6.93423 5.60006 4.51704 -0.002201 -0.006990 0.056166 11.09233 3.19320 4.51615 -0.002548 -0.001805 0.056194 8.31616 7.99605 4.52205 -0.008501 0.005454 0.046335 1.38621 0.79747 4.51561 -0.001136 0.002265 0.050940 5.54239 8.00001 4.51353 -0.002419 -0.001022 0.052623 9.70406 0.79468 4.52698 0.001776 0.003962 0.043633 6.95790 3.98635 6.78267 -0.009583 0.006408 -0.003361 5.55704 1.56526 6.81278 -0.006542 0.015134 -0.000056 4.16045 3.98135 6.88193 0.004812 -0.002628 -0.106986 8.32348 1.58491 6.83316 -0.000336 0.003731 -0.009824 5.55961 6.40848 6.81137 -0.007342 -0.020670 0.007057 15.24884 8.79117 6.82635 0.003039 0.006177 -0.018750 13.85174 6.40474 6.81942 0.007493 -0.011996 -0.009057 12.47920 8.78771 6.82346 -0.003319 0.000320 -0.019987 2.76670 1.56643 6.81520 0.008624 0.015589 -0.001349 12.45526 3.99084 6.81932 0.015611 -0.001959 -0.009899 11.08965 1.58739 6.82584 -0.006434 -0.003348 -0.012872 9.70891 3.98804 6.82817 -0.005740 0.003272 -0.015263 9.70570 8.78242 6.82465 -0.004793 0.001070 -0.019575 8.32379 6.39095 6.83696 -0.005840 -0.006452 0.003036 6.93333 8.78821 6.82286 0.001841 -0.002330 -0.021395 11.08742 6.39085 6.82720 -0.001411 -0.001510 -0.020041 7.21811 3.38084 9.61372 0.150430 -0.071404 -0.084003 7.21787 4.89667 9.24273 0.221983 0.203562 -0.402165 5.17863 4.13910 9.39163 -0.139952 0.008912 -0.117649 3.78418 4.90175 9.32186 -0.047500 0.029557 0.042128 6.76325 4.22859 9.80252 -0.557486 -0.078112 -1.344673 4.21542 4.04878 9.11764 -0.164739 -0.040349 0.049793 8.47796 4.47409 11.73158 -0.003677 0.455357 0.259656 6.44135 5.72018 12.51391 0.019924 0.813819 -0.231433 7.03808 4.53735 11.94480 0.495951 -1.310069 1.872780 ----------------------------------------------------------------------------------- total drift: 0.000542 0.000504 0.000335 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0984926363 eV energy without entropy= -455.1008340526 energy(sigma->0) = -455.09927311 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.217 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 0.217 7.204 7.796 13 0.376 0.216 7.205 7.798 14 0.376 0.217 7.204 7.796 15 0.376 0.217 7.204 7.796 16 0.377 0.216 7.204 7.797 17 0.367 0.276 7.198 7.841 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.842 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 0.277 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 0.272 7.197 7.834 35 0.366 0.273 7.194 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.367 0.274 7.199 7.839 43 0.366 0.274 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.274 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 7.201 7.792 62 0.377 0.217 7.203 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.615 0.351 2.117 66 1.147 0.632 0.349 2.128 67 1.137 0.719 0.335 2.191 68 1.169 0.624 0.350 2.142 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 0.779 72 0.155 0.624 0.000 0.779 73 0.525 0.693 0.115 1.333 -------------------------------------------------- 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): 6023.471 User time (sec): 4764.374 System time (sec): 1259.097 Elapsed time (sec): 6026.592 Maximum memory used (kb): 216392. Average memory used (kb): N/A Minor page faults: 568365 Major page faults: 6 Voluntary context switches: 3379