vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.02 20:25:33 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.667 0.667 1.000- 5 2.77 7 2.77 10 2.77 11 2.77 3 2.77 2 2.77 17 2.77 18 2.77 19 2.77 2 0.417 0.917 1.000- 8 2.77 4 2.77 15 2.77 11 2.77 1 2.77 3 2.77 21 2.77 23 2.77 19 2.77 3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 4 2.77 1 2.77 2 2.77 25 2.77 26 2.77 19 2.77 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 2.77 26 2.77 32 2.77 5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.77 24 2.77 20 2.77 6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.77 32 2.77 24 2.77 7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 1 2.77 13 2.77 6 2.77 18 2.77 25 2.77 29 2.77 8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 6 2.77 16 2.77 15 2.77 23 2.77 24 2.77 22 2.77 9 0.917 0.917 1.000- 6 2.77 13 2.77 4 2.77 10 2.77 11 2.77 12 2.77 32 2.77 30 2.77 28 2.77 10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.77 17 2.77 20 2.77 11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 1 2.77 2 2.77 9 2.77 21 2.77 30 2.77 17 2.77 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 2.77 28 2.77 27 2.77 13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.77 30 2.77 31 2.77 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 2.77 31 2.77 27 2.77 15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.77 21 2.77 22 2.77 16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 10 2.77 8 2.77 5 2.77 27 2.77 22 2.77 20 2.77 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 2.77 10 2.77 11 2.77 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77 29 2.77 1 2.77 7 2.77 5 2.77 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 23 2.77 21 2.77 41 2.77 3 2.77 1 2.77 2 2.77 20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77 5 2.77 10 2.77 34 2.78 35 2.79 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 2.77 11 2.77 15 2.77 22 0.250 0.250 0.078- 39 2.77 20 2.77 27 2.77 24 2.77 31 2.77 33 2.77 23 2.77 21 2.77 16 2.77 8 2.77 15 2.77 35 2.78 23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77 32 2.77 2 2.77 4 2.77 8 2.77 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.77 5 2.77 6 2.77 35 2.80 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77 27 2.77 3 2.77 14 2.77 7 2.77 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.77 12 2.77 4 2.77 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77 12 2.77 14 2.77 34 2.78 33 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 32 2.77 30 2.77 10 2.77 12 2.77 9 2.77 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 24 2.77 18 2.77 31 2.77 25 2.77 13 2.77 6 2.77 7 2.77 48 2.77 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 31 2.77 21 2.77 17 2.77 28 2.77 9 2.77 13 2.77 11 2.77 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.77 33 2.78 32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77 28 2.77 9 2.77 6 2.77 4 2.77 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 37 2.78 31 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 24 2.80 57 2.80 51 2.82 36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 34 2.77 35 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 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 2.77 25 2.77 43 2.77 36 2.77 42 2.77 19 2.77 44 2.77 45 2.77 38 2.78 64 2.80 62 2.81 60 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 47 2.77 34 2.77 33 2.78 49 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.81 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.80 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 2.81 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 2.80 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80 36 2.80 59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81 42 2.82 61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18 66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71 68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.339- 66 0.98 65 0.98 70 0.170 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.283 0.595 0.431- 73 0.398 0.474 0.409- 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) 0.666688790 0.666682570 0.999960480 0.416686490 0.916684660 0.999960870 0.416688230 0.666681060 0.999962340 0.166690330 0.916680610 0.999960650 0.916679590 0.416679250 0.999952960 0.916677700 0.166669790 0.999955520 0.666684650 0.416685650 0.999959180 0.166686430 0.166673740 0.999954160 0.916681710 0.916697880 0.999958540 0.916680860 0.666697440 0.999955270 0.666687620 0.916683160 0.999957930 0.166685730 0.666692170 0.999959030 0.666703630 0.166674810 0.999957340 0.416698810 0.416680680 0.999958370 0.416701700 0.166676100 0.999955220 0.166690760 0.416684080 0.999951490 0.750015280 0.750000610 0.077945170 0.750013310 0.500026150 0.077944600 0.500019100 0.750008060 0.077951420 0.000059200 0.499983940 0.077962180 0.500009870 0.000009610 0.077943820 0.249987230 0.250050630 0.077958430 0.250027210 0.000009540 0.077943370 0.000040740 0.250032990 0.077951620 0.500011960 0.500030220 0.077945240 0.250031210 0.750007960 0.077944630 0.249993350 0.499990390 0.077960650 0.000037560 0.749969650 0.077951490 0.750035710 0.249985470 0.077943520 0.750026060 0.000023420 0.077945220 0.499983810 0.250025180 0.077949800 0.999999440 0.000021180 0.077945200 0.332601500 0.333087570 0.156088740 0.084198360 0.582037290 0.156289910 0.084461770 0.333483240 0.156570470 0.833620100 0.582915830 0.155663110 0.584109630 0.082940340 0.155439610 0.584019410 0.832790840 0.155588620 0.333956440 0.082381210 0.155575940 0.834043340 0.832903670 0.155410670 0.583890780 0.582550830 0.155708540 0.584548690 0.332159030 0.155229270 0.333806730 0.583266680 0.155457250 0.834191050 0.332567790 0.155429840 0.333698960 0.832770320 0.155637880 0.083495530 0.083042130 0.155414020 0.083291260 0.833202590 0.155334640 0.833878580 0.082750790 0.155806450 0.419997420 0.415145960 0.233434200 0.419724750 0.162985850 0.234510360 0.167869840 0.414673190 0.236989530 0.668199670 0.165055040 0.235216900 0.167697360 0.667495350 0.234450110 0.917575290 0.915585550 0.234987720 0.915803710 0.667083140 0.234742810 0.667946970 0.915239980 0.234890490 0.167956220 0.163107930 0.234599490 0.915544560 0.415645430 0.234744380 0.917574430 0.165331900 0.234969010 0.668032550 0.415345290 0.235049580 0.418065550 0.914684100 0.234930610 0.417954060 0.665631070 0.235339370 0.167693870 0.915293830 0.234868840 0.667225700 0.665605740 0.235018460 0.474652730 0.352608930 0.330849960 0.396027910 0.509120000 0.318547690 0.251898380 0.431123200 0.323293130 0.086040090 0.510812040 0.320827450 0.390977290 0.440866130 0.338572760 0.169533070 0.421872730 0.313797370 0.531955560 0.464894450 0.403760390 0.283088460 0.594821570 0.430897750 0.398012550 0.474342180 0.409342320 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) 0.66668879 0.66668257 0.99996048 0.41668649 0.91668466 0.99996087 0.41668823 0.66668106 0.99996234 0.16669033 0.91668061 0.99996065 0.91667959 0.41667925 0.99995296 0.91667770 0.16666979 0.99995552 0.66668465 0.41668565 0.99995918 0.16668643 0.16667374 0.99995416 0.91668171 0.91669788 0.99995854 0.91668086 0.66669744 0.99995527 0.66668762 0.91668316 0.99995793 0.16668573 0.66669217 0.99995903 0.66670363 0.16667481 0.99995734 0.41669881 0.41668068 0.99995837 0.41670170 0.16667610 0.99995522 0.16669076 0.41668408 0.99995149 0.75001528 0.75000061 0.07794517 0.75001331 0.50002615 0.07794460 0.50001910 0.75000806 0.07795142 0.00005920 0.49998394 0.07796218 0.50000987 0.00000961 0.07794382 0.24998723 0.25005063 0.07795843 0.25002721 0.00000954 0.07794337 0.00004074 0.25003299 0.07795162 0.50001196 0.50003022 0.07794524 0.25003121 0.75000796 0.07794463 0.24999335 0.49999039 0.07796065 0.00003756 0.74996965 0.07795149 0.75003571 0.24998547 0.07794352 0.75002606 0.00002342 0.07794522 0.49998381 0.25002518 0.07794980 0.99999944 0.00002118 0.07794520 0.33260150 0.33308757 0.15608874 0.08419836 0.58203729 0.15628991 0.08446177 0.33348324 0.15657047 0.83362010 0.58291583 0.15566311 0.58410963 0.08294034 0.15543961 0.58401941 0.83279084 0.15558862 0.33395644 0.08238121 0.15557594 0.83404334 0.83290367 0.15541067 0.58389078 0.58255083 0.15570854 0.58454869 0.33215903 0.15522927 0.33380673 0.58326668 0.15545725 0.83419105 0.33256779 0.15542984 0.33369896 0.83277032 0.15563788 0.08349553 0.08304213 0.15541402 0.08329126 0.83320259 0.15533464 0.83387858 0.08275079 0.15580645 0.41999742 0.41514596 0.23343420 0.41972475 0.16298585 0.23451036 0.16786984 0.41467319 0.23698953 0.66819967 0.16505504 0.23521690 0.16769736 0.66749535 0.23445011 0.91757529 0.91558555 0.23498772 0.91580371 0.66708314 0.23474281 0.66794697 0.91523998 0.23489049 0.16795622 0.16310793 0.23459949 0.91554456 0.41564543 0.23474438 0.91757443 0.16533190 0.23496901 0.66803255 0.41534529 0.23504958 0.41806555 0.91468410 0.23493061 0.41795406 0.66563107 0.23533937 0.16769387 0.91529383 0.23486884 0.66722570 0.66560574 0.23501846 0.47465273 0.35260893 0.33084996 0.39602791 0.50912000 0.31854769 0.25189838 0.43112320 0.32329313 0.08604009 0.51081204 0.32082745 0.39097729 0.44086613 0.33857276 0.16953307 0.42187273 0.31379737 0.53195556 0.46489445 0.40376039 0.28308846 0.59482157 0.43089775 0.39801255 0.47434218 0.40934232 position of ions in cartesian coordinates (Angst): 11.08723343 6.40117740 29.05126186 9.70135702 8.80158173 29.05127319 8.31549386 6.40116290 29.05131590 6.92965215 8.80154284 29.05126680 12.47297553 4.00076126 29.05104338 11.08703963 1.60028616 29.05111776 9.70134211 4.00082271 29.05122409 2.77198332 1.60032409 29.05107825 15.24482730 8.80170866 29.05120550 13.85895294 6.40132017 29.05111050 12.47308623 8.80156732 29.05118778 5.54380273 6.40126957 29.05121973 8.31562994 1.60033436 29.05117063 6.92974655 4.00077499 29.05120056 5.54389070 1.60034675 29.05110904 4.15795115 4.00080763 29.05100068 12.47293528 7.20115864 2.26449504 11.08719252 4.80101961 2.26447848 9.70129393 7.20123018 2.26467661 2.77229232 4.80061432 2.26498922 5.54361270 0.00009227 2.26445582 4.15772658 2.40087039 2.26488027 2.77207956 0.00009160 2.26444274 1.38649706 2.40070102 2.26468243 8.31547512 4.80105868 2.26449707 6.92970265 7.20122922 2.26447935 5.54332300 4.80067625 2.26494477 4.15783568 7.20086138 2.26467865 9.70135286 2.40024475 2.26444710 8.31559374 0.00022487 2.26449649 6.92927258 2.40062603 2.26462955 11.08701119 0.00020336 2.26449591 5.53397386 3.19815264 4.53475407 4.15999341 5.58845260 4.54059855 2.78506686 3.20195168 4.54874949 12.47362744 5.59688794 4.52238850 6.93574068 0.79635475 4.51589528 11.09149917 7.99607211 4.52022438 4.15921777 0.79098624 4.51985600 13.86411495 7.99715545 4.51505450 9.70288008 5.59338338 4.52370835 8.32213984 3.18923723 4.50978440 6.93419151 5.60025664 4.51640777 11.09216566 3.19316196 4.51561144 8.31610763 7.99587508 4.52165550 1.38604649 0.79733209 4.51515183 5.54225877 8.00002554 4.51284565 9.70385329 0.79453478 4.52655287 6.95781026 3.98603932 6.78182609 5.55695024 1.56491468 6.81309113 4.15987622 3.98150000 6.88511699 8.32323728 1.58478208 6.83361782 5.55947096 6.40898133 6.81134072 15.24856819 8.79102858 6.82695959 13.85136618 6.40502348 6.81984436 12.47904832 8.78771058 6.82413482 2.76629447 1.56608683 6.81568057 12.45466063 3.99083500 6.81988998 11.08956506 1.58744036 6.82641602 9.70885592 3.98795319 6.82875677 9.70555652 8.78237328 6.82530041 8.32370742 6.39108138 6.83717587 6.93309075 8.78822762 6.82350584 11.08721675 6.39083817 6.82785266 7.21709732 3.38558771 9.61198869 7.21300310 4.88833454 9.25457810 5.18268205 4.13944538 9.39244457 3.78557888 4.90458073 9.32081062 6.77864546 4.23299248 9.83635464 4.21822658 4.05062665 9.11656985 8.47485723 4.46370129 11.73021240 6.43593708 5.71120134 12.51861811 7.04221749 4.55441402 11.89238092 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4763 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4223538E+04 (-0.2538776E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.560761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792895 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400523.57685596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.51812312 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00090236 eigenvalues EBANDS = 2457.90819739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.53809011 eV energy without entropy = 4223.53718775 energy(sigma->0) = 4223.53778932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327831E+04 (-0.3930715E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.560761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792895 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400523.57685596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.51812312 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00163888 eigenvalues EBANDS = -1869.92060684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.29325536 eV energy without entropy = -104.29161648 energy(sigma->0) = -104.29270907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3217177E+03 (-0.3012197E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.560761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792895 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400523.57685596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.51812312 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01423006 eigenvalues EBANDS = -2191.65417887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.01095845 eV energy without entropy = -426.02518851 energy(sigma->0) = -426.01570180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8459537E+01 (-0.8342028E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.560761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792895 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400523.57685596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.51812312 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01269032 eigenvalues EBANDS = -2200.11217629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.47049562 eV energy without entropy = -434.48318594 energy(sigma->0) = -434.47472572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2905034E+00 (-0.2897316E+00) number of electron 674.0000015 magnetization 69.8418294 augmentation part 188.5930268 magnetization 54.1198412 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.560761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10157E+02 rms(broyden)= 0.10157E+02 rms(prec ) = 0.10224E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64792895 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400523.57685596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.51812312 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01258707 eigenvalues EBANDS = -2200.40257641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.76099898 eV energy without entropy = -434.77358605 energy(sigma->0) = -434.76519467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9693 total energy-change (2. order) : 0.5198952E+02 (-0.1080885E+02) number of electron 674.0000016 magnetization 66.7936588 augmentation part 199.0005768 magnetization 49.4513550 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.549631 electrons x Angstroem Tr[quadrupol] -14393.845673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008838 eV added-field ion interaction 9.960609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70593E+01 rms(broyden)= 0.70589E+01 rms(prec ) = 0.74524E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9675 0.9675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.60395218 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399742.15043210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.05310418 PAW double counting = 52234.16591640 -50525.99782489 entropy T*S EENTRO = 0.00498624 eigenvalues EBANDS = -2856.63905529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77148275 eV energy without entropy = -382.77646899 energy(sigma->0) = -382.77314483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11118 total energy-change (2. order) :-0.3697221E+03 (-0.3882140E+02) number of electron 674.0000014 magnetization 65.1278977 augmentation part 182.9762799 magnetization 45.9849226 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.923670 electrons x Angstroem Tr[quadrupol] -14410.590608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.026574 eV added-field ion interaction -125.025039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14168E+02 rms(broyden)= 0.14168E+02 rms(prec ) = 0.18699E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6658 1.1519 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1227.60056802 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400546.48450428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.51609401 PAW double counting = 56765.23926994 -55095.93671553 entropy T*S EENTRO = -0.00529879 eigenvalues EBANDS = -2235.61084940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -752.49356550 eV energy without entropy = -752.48826671 energy(sigma->0) = -752.49179924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10123 total energy-change (2. order) : 0.2476365E+03 (-0.1185916E+02) number of electron 674.0000016 magnetization 62.6083109 augmentation part 196.7562829 magnetization 50.3438726 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 2.892615 electrons x Angstroem Tr[quadrupol] -14407.856357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.244788 eV added-field ion interaction 78.312578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91814E+01 rms(broyden)= 0.91810E+01 rms(prec ) = 0.10552E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6647 1.4763 0.3548 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.71997140 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400201.28244963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.94239200 PAW double counting = 58911.52067437 -57268.50602297 entropy T*S EENTRO = 0.00048229 eigenvalues EBANDS = -2511.44000157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -504.85708358 eV energy without entropy = -504.85756587 energy(sigma->0) = -504.85724435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10229 total energy-change (2. order) : 0.1007455E+03 (-0.6701638E+01) number of electron 674.0000015 magnetization 60.5099641 augmentation part 201.5167268 magnetization 47.8637245 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.448060 electrons x Angstroem Tr[quadrupol] -14386.029426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005873 eV added-field ion interaction 8.119907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51775E+01 rms(broyden)= 0.51773E+01 rms(prec ) = 0.64882E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7110 1.7385 0.4974 0.4808 0.1273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.76621454 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399578.95836554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.23473704 PAW double counting = 61375.29760640 -59758.43529855 entropy T*S EENTRO = 0.01676558 eigenvalues EBANDS = -2941.22111664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.11158663 eV energy without entropy = -404.12835221 energy(sigma->0) = -404.11717515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) : 0.1137033E+02 (-0.4077319E+01) number of electron 674.0000016 magnetization 58.9109681 augmentation part 200.2808078 magnetization 44.0734347 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.487838 electrons x Angstroem Tr[quadrupol] -14402.767995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.064762 eV added-field ion interaction -35.841481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44985E+01 rms(broyden)= 0.44980E+01 rms(prec ) = 0.63450E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6886 1.9034 0.6329 0.3872 0.3872 0.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.74593845 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400019.90364918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.14845868 PAW double counting = 61688.52557380 -60063.36245240 entropy T*S EENTRO = -0.02094886 eigenvalues EBANDS = -2454.06205118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.74126016 eV energy without entropy = -392.72031130 energy(sigma->0) = -392.73427721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) : 0.3463156E+01 (-0.2333177E+01) number of electron 674.0000016 magnetization 56.6655674 augmentation part 200.2204331 magnetization 41.2141598 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.254997 electrons x Angstroem Tr[quadrupol] -14413.656596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001902 eV added-field ion interaction 8.425252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45187E+01 rms(broyden)= 0.45183E+01 rms(prec ) = 0.59042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6989 2.2491 0.7840 0.4185 0.4185 0.1374 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.07553073 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400258.77433432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99542434 PAW double counting = 62141.94736619 -60517.25982333 entropy T*S EENTRO = -0.01104018 eigenvalues EBANDS = -2258.43909814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.27810418 eV energy without entropy = -389.26706400 energy(sigma->0) = -389.27442412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9933 total energy-change (2. order) : 0.1204064E+02 (-0.6603449E+00) number of electron 674.0000016 magnetization 56.0186367 augmentation part 200.3254807 magnetization 41.1572264 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.671461 electrons x Angstroem Tr[quadrupol] -14408.308123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013190 eV added-field ion interaction 26.192249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29332E+01 rms(broyden)= 0.29331E+01 rms(prec ) = 0.36428E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6508 2.0703 0.7016 0.7016 0.3645 0.3645 0.1351 0.2183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.83123999 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400148.12363436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43074828 PAW double counting = 63078.47153662 -61463.81746364 entropy T*S EENTRO = 0.00084825 eigenvalues EBANDS = -2363.21861119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.23746550 eV energy without entropy = -377.23831376 energy(sigma->0) = -377.23774825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10111 total energy-change (2. order) : 0.2499990E+01 (-0.2946800E+00) number of electron 674.0000016 magnetization 55.3917665 augmentation part 200.8464760 magnetization 39.6546437 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.737332 electrons x Angstroem Tr[quadrupol] -14403.969177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015905 eV added-field ion interaction 19.962007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24689E+01 rms(broyden)= 0.24689E+01 rms(prec ) = 0.31609E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6004 2.0611 0.6613 0.6613 0.4046 0.4046 0.2855 0.1360 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.59828307 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400046.20997559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07423996 PAW double counting = 62673.63536484 -61055.85951040 entropy T*S EENTRO = -0.00518097 eigenvalues EBANDS = -2460.15856686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.73747543 eV energy without entropy = -374.73229446 energy(sigma->0) = -374.73574844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) : 0.6740410E+00 (-0.1367305E+00) number of electron 674.0000016 magnetization 54.1694300 augmentation part 200.9588053 magnetization 38.3879672 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.726368 electrons x Angstroem Tr[quadrupol] -14400.976581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015436 eV added-field ion interaction 19.665158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15611E+01 rms(broyden)= 0.15610E+01 rms(prec ) = 0.18557E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5874 2.1128 0.6524 0.6524 0.5581 0.3760 0.3760 0.1355 0.2115 0.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.30190379 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399979.19003057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.90248774 PAW double counting = 62599.67953812 -60981.29997121 entropy T*S EENTRO = -0.01205688 eigenvalues EBANDS = -2524.63317592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.06343439 eV energy without entropy = -374.05137752 energy(sigma->0) = -374.05941543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10384 total energy-change (2. order) :-0.2707629E+01 (-0.1103891E+00) number of electron 674.0000016 magnetization 51.8976380 augmentation part 201.0067948 magnetization 36.0948664 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.725732 electrons x Angstroem Tr[quadrupol] -14398.132704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015409 eV added-field ion interaction 26.143904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11601E+01 rms(broyden)= 0.11600E+01 rms(prec ) = 0.12305E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6219 2.1405 0.8040 0.8040 0.5817 0.5817 0.3814 0.3814 0.1356 0.1951 0.2139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.78067597 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399918.99682158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85589403 PAW double counting = 62770.48828291 -61153.90390837 entropy T*S EENTRO = -0.00622058 eigenvalues EBANDS = -2589.17683583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.77106291 eV energy without entropy = -376.76484234 energy(sigma->0) = -376.76898939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10745 total energy-change (2. order) :-0.6567226E+01 (-0.1290507E+00) number of electron 674.0000016 magnetization 49.7408509 augmentation part 200.8328119 magnetization 35.0747719 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.758683 electrons x Angstroem Tr[quadrupol] -14396.460950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016839 eV added-field ion interaction 20.540029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16855E+01 rms(broyden)= 0.16855E+01 rms(prec ) = 0.20659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6339 1.9467 0.9588 0.9588 0.7556 0.7556 0.3630 0.3630 0.3290 0.1356 0.2188 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.17537080 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399913.78750477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.31849805 PAW double counting = 62841.52539202 -61225.04959507 entropy T*S EENTRO = -0.02289296 eigenvalues EBANDS = -2591.68542716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33828857 eV energy without entropy = -383.31539560 energy(sigma->0) = -383.33065758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.2299419E+01 (-0.1178326E+00) number of electron 674.0000016 magnetization 47.5432073 augmentation part 200.5089629 magnetization 32.1464939 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.621113 electrons x Angstroem Tr[quadrupol] -14398.094774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011286 eV added-field ion interaction 20.521916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13122E+01 rms(broyden)= 0.13121E+01 rms(prec ) = 0.16705E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6603 1.7563 1.7563 0.8780 0.7230 0.7230 0.5919 0.3642 0.3642 0.1356 0.2389 0.2046 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.16281065 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399969.92434521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.12952401 PAW double counting = 62656.43109430 -61036.86200751 entropy T*S EENTRO = -0.00965287 eigenvalues EBANDS = -2539.75300168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63770779 eV energy without entropy = -385.62805491 energy(sigma->0) = -385.63449016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10959 total energy-change (2. order) :-0.3583703E+01 (-0.1160470E+00) number of electron 674.0000016 magnetization 44.2491069 augmentation part 200.2471357 magnetization 29.4539410 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.568636 electrons x Angstroem Tr[quadrupol] -14399.608183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009460 eV added-field ion interaction 15.394839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93940E+00 rms(broyden)= 0.93937E+00 rms(prec ) = 0.11491E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6917 2.0446 2.0446 1.0167 0.6981 0.6981 0.6750 0.3698 0.3698 0.3181 0.1356 0.2306 0.2071 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.03756072 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400016.57982408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.36500160 PAW double counting = 62593.21268267 -60972.26141203 entropy T*S EENTRO = -0.00799419 eigenvalues EBANDS = -2490.17529621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.22141097 eV energy without entropy = -389.21341679 energy(sigma->0) = -389.21874625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11334 total energy-change (2. order) :-0.4780884E+01 (-0.1382812E+00) number of electron 674.0000016 magnetization 41.4756313 augmentation part 200.2624698 magnetization 27.6838598 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.628951 electrons x Angstroem Tr[quadrupol] -14400.181530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011573 eV added-field ion interaction 28.287142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73131E+00 rms(broyden)= 0.73129E+00 rms(prec ) = 0.85551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7093 2.1648 2.1648 1.0565 0.7357 0.7357 0.7866 0.3749 0.3749 0.4442 0.3331 0.1356 0.2324 0.2061 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.92775042 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400016.45817599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.94274644 PAW double counting = 62582.30663316 -60961.57789072 entropy T*S EENTRO = -0.01118781 eigenvalues EBANDS = -2504.32004056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.00229452 eV energy without entropy = -393.99110671 energy(sigma->0) = -393.99856525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11035 total energy-change (2. order) :-0.3154854E+01 (-0.8255627E-01) number of electron 674.0000016 magnetization 38.0810138 augmentation part 200.3968725 magnetization 25.3700926 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.690209 electrons x Angstroem Tr[quadrupol] -14399.612035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013937 eV added-field ion interaction 33.101548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77921E+00 rms(broyden)= 0.77920E+00 rms(prec ) = 0.92003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7205 2.5836 1.9627 1.0055 1.0055 0.7840 0.7840 0.4463 0.4463 0.3695 0.3695 0.1356 0.2991 0.2253 0.2066 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.73979176 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399992.07848955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.78554385 PAW double counting = 62566.66723027 -60946.48273901 entropy T*S EENTRO = -0.01502725 eigenvalues EBANDS = -2533.96132861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.15714802 eV energy without entropy = -397.14212077 energy(sigma->0) = -397.15213893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11624 total energy-change (2. order) :-0.2781261E+01 (-0.1084119E+00) number of electron 674.0000016 magnetization 35.3571121 augmentation part 200.4758642 magnetization 23.9887218 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.727113 electrons x Angstroem Tr[quadrupol] -14399.336328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015467 eV added-field ion interaction 37.040877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81437E+00 rms(broyden)= 0.81437E+00 rms(prec ) = 0.96792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7395 2.8593 2.0371 1.0532 1.0532 0.7764 0.7764 0.6011 0.6011 0.3688 0.3688 0.1356 0.3349 0.1848 0.2059 0.2380 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.67759050 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399975.41074856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.08808012 PAW double counting = 62520.52037679 -60900.49869446 entropy T*S EENTRO = -0.01234963 eigenvalues EBANDS = -2555.49053401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.93840872 eV energy without entropy = -399.92605909 energy(sigma->0) = -399.93429217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11306 total energy-change (2. order) :-0.2048722E+01 (-0.6600906E-01) number of electron 674.0000016 magnetization 30.6684746 augmentation part 200.3928260 magnetization 20.3172302 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.717129 electrons x Angstroem Tr[quadrupol] -14399.479018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015045 eV added-field ion interaction 34.392606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78196E+00 rms(broyden)= 0.78195E+00 rms(prec ) = 0.92939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8315 3.9431 2.2179 1.3695 1.3695 0.7226 0.7226 0.7074 0.7074 0.3708 0.3708 0.3871 0.1356 0.2915 0.2317 0.1844 0.2055 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.02974145 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399979.64009843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.74360605 PAW double counting = 62469.94777612 -60849.63761311 entropy T*S EENTRO = -0.01527982 eigenvalues EBANDS = -2549.60313323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.98713042 eV energy without entropy = -401.97185060 energy(sigma->0) = -401.98203714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12361 total energy-change (2. order) :-0.3369347E+01 (-0.1439815E+00) number of electron 674.0000016 magnetization 27.4096139 augmentation part 200.1571894 magnetization 19.0831893 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.609622 electrons x Angstroem Tr[quadrupol] -14400.603446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010873 eV added-field ion interaction 27.417799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74277E+00 rms(broyden)= 0.74276E+00 rms(prec ) = 0.88282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8579 4.6171 2.3160 1.4549 1.4549 0.7248 0.7248 0.7300 0.7300 0.3709 0.3709 0.4060 0.1356 0.2992 0.2992 0.2258 0.2064 0.1851 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.05910727 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400009.23800817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.35482106 PAW double counting = 62365.56385362 -60744.39684997 entropy T*S EENTRO = -0.02820709 eigenvalues EBANDS = -2514.85906511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.35647786 eV energy without entropy = -405.32827077 energy(sigma->0) = -405.34707550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11703 total energy-change (2. order) :-0.1828259E+01 (-0.6003913E-01) number of electron 674.0000016 magnetization 25.7512981 augmentation part 200.0325315 magnetization 18.9859142 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.492240 electrons x Angstroem Tr[quadrupol] -14401.976180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007089 eV added-field ion interaction 22.138547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67831E+00 rms(broyden)= 0.67830E+00 rms(prec ) = 0.78422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8181 4.6538 2.3261 1.4606 1.4606 0.7248 0.7248 0.7314 0.7314 0.3710 0.3710 0.4022 0.1356 0.2943 0.2943 0.2244 0.2065 0.1856 0.1890 0.0575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.78363921 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400034.65556682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.94196866 PAW double counting = 62287.81056099 -60666.15603518 entropy T*S EENTRO = -0.02512117 eigenvalues EBANDS = -2485.07205310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.18473688 eV energy without entropy = -407.15961571 energy(sigma->0) = -407.17636316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10942 total energy-change (2. order) :-0.7735429E+00 (-0.1527862E-01) number of electron 674.0000016 magnetization 25.0129259 augmentation part 199.9955826 magnetization 18.9921539 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.429598 electrons x Angstroem Tr[quadrupol] -14402.698500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005399 eV added-field ion interaction 19.321210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62699E+00 rms(broyden)= 0.62699E+00 rms(prec ) = 0.71052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7960 4.6759 2.3317 1.4637 1.4637 0.7239 0.7239 0.7305 0.7305 0.3711 0.3711 0.4001 0.2896 0.2896 0.1356 0.2256 0.2063 0.1852 0.1886 0.2070 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.96799156 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400045.81404060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.30927382 PAW double counting = 62249.33752917 -60627.49050212 entropy T*S EENTRO = -0.02331912 eigenvalues EBANDS = -2471.43308298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.95827973 eV energy without entropy = -407.93496061 energy(sigma->0) = -407.95050669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10677 total energy-change (2. order) :-0.3981571E+00 (-0.3589047E-02) number of electron 674.0000016 magnetization 24.3101388 augmentation part 199.9850444 magnetization 18.6395049 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.403268 electrons x Angstroem Tr[quadrupol] -14402.991744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004758 eV added-field ion interaction 18.137007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61917E+00 rms(broyden)= 0.61917E+00 rms(prec ) = 0.69770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7888 4.7086 2.3349 1.4680 1.4680 0.7231 0.7231 0.7296 0.7296 0.4074 0.4074 0.3709 0.3709 0.4047 0.2983 0.2983 0.1356 0.2251 0.2065 0.1859 0.1924 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.78443048 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400049.77014261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.97040467 PAW double counting = 62236.45028462 -60614.55243496 entropy T*S EENTRO = -0.02156315 eigenvalues EBANDS = -2466.40528642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.35643684 eV energy without entropy = -408.33487369 energy(sigma->0) = -408.34924912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.3319667E+00 (-0.2265747E-02) number of electron 674.0000016 magnetization 24.0650436 augmentation part 199.9722826 magnetization 18.7377891 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.381265 electrons x Angstroem Tr[quadrupol] -14403.234376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004253 eV added-field ion interaction 17.147421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61926E+00 rms(broyden)= 0.61926E+00 rms(prec ) = 0.69632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7687 4.6802 2.3315 1.4640 1.4640 0.7225 0.7225 0.7301 0.7301 0.4405 0.3861 0.3861 0.3710 0.3710 0.3997 0.2935 0.2935 0.1356 0.2260 0.2064 0.1918 0.1857 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.79534911 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400052.73979421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.68434780 PAW double counting = 62226.77966785 -60604.86107506 entropy T*S EENTRO = -0.02005687 eigenvalues EBANDS = -2462.51471273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.68840358 eV energy without entropy = -408.66834671 energy(sigma->0) = -408.68171796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.5214302E-01 (-0.4577734E-03) number of electron 674.0000016 magnetization 25.7056830 augmentation part 199.9707710 magnetization 20.4978031 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.375030 electrons x Angstroem Tr[quadrupol] -14403.302346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004115 eV added-field ion interaction 16.867025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62057E+00 rms(broyden)= 0.62057E+00 rms(prec ) = 0.69813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8568 4.6260 2.3784 2.2992 1.4548 1.4548 0.7432 0.7432 0.7001 0.7001 0.7277 0.7277 0.3705 0.3705 0.4185 0.3403 0.1356 0.3011 0.2397 0.2307 0.2062 0.1845 0.1882 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.51509163 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400053.33659874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.64174251 PAW double counting = 62223.87541533 -60601.95790095 entropy T*S EENTRO = -0.01940418 eigenvalues EBANDS = -2461.64676274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.74054660 eV energy without entropy = -408.72114242 energy(sigma->0) = -408.73407854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12274 total energy-change (2. order) : 0.5662209E+00 (-0.3709097E-02) number of electron 674.0000016 magnetization 28.7830497 augmentation part 199.9840425 magnetization 22.6812491 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.410084 electrons x Angstroem Tr[quadrupol] -14402.913307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004920 eV added-field ion interaction 18.443574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59382E+00 rms(broyden)= 0.59382E+00 rms(prec ) = 0.66659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9760 4.9937 4.8550 2.3026 1.4519 1.4519 0.9201 0.9201 0.7412 0.7412 0.7341 0.7341 0.5005 0.3704 0.3704 0.3683 0.1356 0.3222 0.2895 0.2478 0.2285 0.2062 0.1846 0.1882 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.09083496 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400050.81971662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.19127687 PAW double counting = 62243.62777425 -60621.71960479 entropy T*S EENTRO = -0.02405291 eigenvalues EBANDS = -2465.70870802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.17432573 eV energy without entropy = -408.15027281 energy(sigma->0) = -408.16630809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15070 total energy-change (2. order) : 0.1722831E+00 (-0.1140922E-01) number of electron 674.0000016 magnetization 31.6883453 augmentation part 200.0005841 magnetization 23.8169148 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.440943 electrons x Angstroem Tr[quadrupol] -14402.557183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005688 eV added-field ion interaction 19.831438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53279E+00 rms(broyden)= 0.53279E+00 rms(prec ) = 0.57839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0459 6.9797 5.0049 2.3532 1.4538 1.4538 1.0107 1.0107 0.7378 0.7378 0.7349 0.7349 0.5163 0.3704 0.3704 0.3761 0.3761 0.1356 0.2860 0.2860 0.2430 0.2292 0.2062 0.1846 0.1882 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.47793091 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400053.49147296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.55817024 PAW double counting = 62259.64862045 -60637.68239910 entropy T*S EENTRO = -0.02132966 eigenvalues EBANDS = -2464.67943302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.00204260 eV energy without entropy = -407.98071294 energy(sigma->0) = -407.99493271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15386 total energy-change (2. order) :-0.5628099E+00 (-0.1231992E-01) number of electron 674.0000016 magnetization 35.5009428 augmentation part 199.9955778 magnetization 26.3124754 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.434015 electrons x Angstroem Tr[quadrupol] -14402.254238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005511 eV added-field ion interaction 16.929977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53196E+00 rms(broyden)= 0.53196E+00 rms(prec ) = 0.55452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0902 8.7712 4.9705 2.4129 1.4705 1.4705 1.0636 1.0636 0.7368 0.7368 0.7288 0.7288 0.3704 0.3704 0.4407 0.4407 0.4233 0.3047 0.3047 0.1356 0.2453 0.2292 0.2062 0.1846 0.1883 0.1808 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.57664747 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400058.64608986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.34578298 PAW double counting = 62258.42920172 -60636.34863151 entropy T*S EENTRO = -0.01239126 eigenvalues EBANDS = -2457.09724261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.56485253 eV energy without entropy = -408.55246127 energy(sigma->0) = -408.56072211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14679 total energy-change (2. order) : 0.3273393E+00 (-0.8079828E-02) number of electron 674.0000016 magnetization 24.1155617 augmentation part 199.9805284 magnetization 13.9656056 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.452367 electrons x Angstroem Tr[quadrupol] -14401.579702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005987 eV added-field ion interaction 16.296164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64466E+00 rms(broyden)= 0.64465E+00 rms(prec ) = 0.65938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9364 5.9902 2.4124 2.4124 2.2420 1.4733 1.4733 0.9438 0.9438 0.7380 0.7380 0.7622 0.7622 0.5660 0.5499 0.3704 0.3704 0.3723 0.3135 0.2964 0.1356 0.2470 0.2289 0.2062 0.1846 0.1880 0.1948 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.94235819 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400055.12698970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.00790260 PAW double counting = 62274.52975780 -60652.38526158 entropy T*S EENTRO = -0.01065481 eigenvalues EBANDS = -2460.38249631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.23751328 eV energy without entropy = -408.22685847 energy(sigma->0) = -408.23396168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17045 total energy-change (2. order) :-0.2631096E+01 (-0.6957686E-01) number of electron 674.0000016 magnetization 12.4114383 augmentation part 199.9568352 magnetization 6.5557718 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.293135 electrons x Angstroem Tr[quadrupol] -14404.491684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002514 eV added-field ion interaction 9.685333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54936E+00 rms(broyden)= 0.54933E+00 rms(prec ) = 0.55856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 8.1774 3.2383 3.2383 2.1875 1.5612 1.5612 1.0044 1.0044 0.7376 0.7376 0.7752 0.7752 0.6007 0.6007 0.3704 0.3704 0.3770 0.3541 0.1356 0.2951 0.2849 0.2464 0.2289 0.2062 0.1846 0.1886 0.1873 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.33499962 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400082.78484698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96717467 PAW double counting = 62178.05775446 -60555.85950798 entropy T*S EENTRO = -0.02747399 eigenvalues EBANDS = -2425.74457951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.86860917 eV energy without entropy = -410.84113518 energy(sigma->0) = -410.85945117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17330 total energy-change (2. order) :-0.1508918E+01 (-0.7277953E-01) number of electron 674.0000016 magnetization 2.0513909 augmentation part 199.8933851 magnetization 0.1747820 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.070863 electrons x Angstroem Tr[quadrupol] -14407.825923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 1.918486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48902E+00 rms(broyden)= 0.48898E+00 rms(prec ) = 0.52156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 11.4105 3.4282 3.4282 2.1672 1.5672 1.5672 0.9801 0.9801 0.7374 0.7374 0.7700 0.7700 0.6206 0.6206 0.3704 0.3704 0.4332 0.3573 0.3410 0.1356 0.2941 0.2578 0.2439 0.2289 0.2062 0.1662 0.1884 0.1846 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57052002 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400116.97341101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.55634690 PAW double counting = 62081.15436449 -60458.88640516 entropy T*S EENTRO = 0.01311158 eigenvalues EBANDS = -2383.99992491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.37752756 eV energy without entropy = -412.39063915 energy(sigma->0) = -412.38189809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16515 total energy-change (2. order) :-0.1095372E+01 (-0.3721097E-01) number of electron 674.0000016 magnetization 0.0871863 augmentation part 199.9190343 magnetization -0.0419008 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.104226 electrons x Angstroem Tr[quadrupol] -14410.327248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction -3.132707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47505E+00 rms(broyden)= 0.47504E+00 rms(prec ) = 0.52033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 12.5333 3.2600 3.2600 2.1278 1.5696 1.5696 0.8814 0.8814 0.8767 0.8767 0.7380 0.7380 0.6935 0.4778 0.4778 0.3704 0.3704 0.3823 0.3823 0.1356 0.2993 0.2993 0.2747 0.2465 0.2289 0.2062 0.1661 0.1847 0.1883 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51915601 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400135.74385149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.46358302 PAW double counting = 62015.48026867 -60393.26522121 entropy T*S EENTRO = 0.00852117 eigenvalues EBANDS = -2360.12322584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47289913 eV energy without entropy = -413.48142031 energy(sigma->0) = -413.47573953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13724 total energy-change (2. order) :-0.6146584E-01 (-0.4196145E-02) number of electron 674.0000016 magnetization 1.6838463 augmentation part 199.9600440 magnetization 2.1043555 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.141433 electrons x Angstroem Tr[quadrupol] -14410.758268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000585 eV added-field ion interaction -4.673035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49742E+00 rms(broyden)= 0.49741E+00 rms(prec ) = 0.55531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1551 12.6581 3.0103 3.0103 2.0158 1.6822 1.6822 1.1365 1.1365 0.7384 0.7384 0.8628 0.8628 0.5885 0.5885 0.6098 0.5920 0.3704 0.3704 0.3903 0.3762 0.1356 0.3017 0.2964 0.2490 0.2445 0.2288 0.2062 0.1662 0.1883 0.1846 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.97856049 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400132.69763441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38592955 PAW double counting = 62029.50236966 -60407.57511208 entropy T*S EENTRO = 0.00467408 eigenvalues EBANDS = -2361.32102279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53436498 eV energy without entropy = -413.53903906 energy(sigma->0) = -413.53592300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13332 total energy-change (2. order) :-0.2930746E+00 (-0.3671196E-02) number of electron 674.0000016 magnetization 4.2868202 augmentation part 199.9674828 magnetization 4.4976449 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.142485 electrons x Angstroem Tr[quadrupol] -14410.409933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000594 eV added-field ion interaction -4.707791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41218E+00 rms(broyden)= 0.41218E+00 rms(prec ) = 0.47409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1975 13.7843 3.1652 3.1652 1.9966 1.9966 1.6599 1.2940 1.2940 0.9319 0.9319 0.7378 0.7378 0.6368 0.6368 0.5868 0.5868 0.3704 0.3704 0.4199 0.3732 0.3258 0.1356 0.2943 0.2640 0.2455 0.2289 0.2062 0.2175 0.1662 0.1882 0.1847 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.94379591 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400122.46407401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00473560 PAW double counting = 62089.57812383 -60468.10553462 entropy T*S EENTRO = 0.00708570 eigenvalues EBANDS = -2370.97944254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.82743960 eV energy without entropy = -413.83452530 energy(sigma->0) = -413.82980150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15086 total energy-change (2. order) :-0.1106521E+01 (-0.1011955E-01) number of electron 674.0000016 magnetization 3.8369044 augmentation part 199.9813227 magnetization 3.4497947 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.147839 electrons x Angstroem Tr[quadrupol] -14409.702832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000639 eV added-field ion interaction -4.002484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30787E+00 rms(broyden)= 0.30786E+00 rms(prec ) = 0.35085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2543 16.2466 3.1433 3.1433 2.1957 2.1957 1.3115 1.3115 1.3347 1.0010 1.0010 0.7375 0.7375 0.6325 0.6325 0.5752 0.5752 0.5503 0.3704 0.3704 0.3790 0.3790 0.1356 0.2977 0.2977 0.2481 0.2481 0.2289 0.2062 0.1662 0.1885 0.1846 0.1852 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64905740 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400103.55941693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71346404 PAW double counting = 62172.78432526 -60551.97431056 entropy T*S EENTRO = 0.00493914 eigenvalues EBANDS = -2389.73988962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93396073 eV energy without entropy = -414.93889988 energy(sigma->0) = -414.93560711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13835 total energy-change (2. order) :-0.5213658E+00 (-0.4386520E-02) number of electron 674.0000016 magnetization 2.3699462 augmentation part 200.0139837 magnetization 1.9927435 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.155277 electrons x Angstroem Tr[quadrupol] -14409.607813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000705 eV added-field ion interaction -3.740563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25255E+00 rms(broyden)= 0.25254E+00 rms(prec ) = 0.28693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2944 18.3897 3.0109 3.0109 2.2204 2.2204 1.3689 1.3689 1.3383 0.9619 0.9619 0.7373 0.7373 0.7588 0.7588 0.6085 0.5873 0.5873 0.3704 0.3704 0.4030 0.3879 0.1356 0.3265 0.2948 0.2786 0.2288 0.2430 0.2430 0.2062 0.1883 0.1846 0.1857 0.1661 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91091298 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400092.23964801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04340385 PAW double counting = 62182.37471739 -60561.81539325 entropy T*S EENTRO = 0.00368345 eigenvalues EBANDS = -2400.92087345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45532650 eV energy without entropy = -415.45900995 energy(sigma->0) = -415.45655432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12331 total energy-change (2. order) :-0.1790293E+00 (-0.2124645E-02) number of electron 674.0000016 magnetization 2.1140726 augmentation part 200.0382879 magnetization 1.9789588 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.134811 electrons x Angstroem Tr[quadrupol] -14409.400868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000532 eV added-field ion interaction -7.672041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20320E+00 rms(broyden)= 0.20320E+00 rms(prec ) = 0.24052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 19.5487 2.9253 2.9253 2.2225 2.2225 1.4338 1.4338 1.4590 1.0630 1.0630 0.7378 0.7378 0.7489 0.7489 0.6200 0.6200 0.5863 0.4807 0.3704 0.3704 0.3867 0.3783 0.1356 0.3152 0.2931 0.2745 0.2288 0.2414 0.2414 0.2062 0.1883 0.1846 0.1856 0.1661 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.97960816 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400081.03899026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74631177 PAW double counting = 62157.96529141 -60537.38488322 entropy T*S EENTRO = 0.00520201 eigenvalues EBANDS = -2408.09476624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63435585 eV energy without entropy = -415.63955785 energy(sigma->0) = -415.63608985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11272 total energy-change (2. order) :-0.2828578E+00 (-0.1035591E-02) number of electron 674.0000016 magnetization 1.9992410 augmentation part 200.0510058 magnetization 1.8697227 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.102095 electrons x Angstroem Tr[quadrupol] -14409.005129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000305 eV added-field ion interaction -3.982488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17526E+00 rms(broyden)= 0.17526E+00 rms(prec ) = 0.21026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 20.4831 2.8356 2.8356 2.2677 2.2677 1.6501 1.4973 1.4973 1.0822 1.0822 0.7380 0.7380 0.7858 0.7858 0.6755 0.6755 0.5556 0.5556 0.3704 0.3704 0.4559 0.3609 0.3609 0.1356 0.2934 0.2934 0.2544 0.2456 0.2062 0.2287 0.2320 0.1883 0.1846 0.1856 0.1661 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66938845 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400066.21580384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37647920 PAW double counting = 62156.25124370 -60535.69052083 entropy T*S EENTRO = 0.00449534 eigenvalues EBANDS = -2426.50036617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91721361 eV energy without entropy = -415.92170895 energy(sigma->0) = -415.91871206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11252 total energy-change (2. order) :-0.2243647E+00 (-0.9016257E-03) number of electron 674.0000016 magnetization 1.7983925 augmentation part 200.0642541 magnetization 1.6565188 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.054740 electrons x Angstroem Tr[quadrupol] -14408.311170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction -1.645312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16049E+00 rms(broyden)= 0.16049E+00 rms(prec ) = 0.19324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 20.9709 2.7903 2.7903 2.3610 2.3610 1.7788 1.5182 1.5182 1.0338 1.0338 0.7379 0.7379 0.8295 0.8295 0.7266 0.7266 0.5690 0.5690 0.5021 0.3704 0.3704 0.3685 0.3685 0.1356 0.2979 0.2979 0.2657 0.2431 0.2431 0.2288 0.2062 0.2145 0.1883 0.1846 0.1857 0.1661 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.00678146 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400046.31649141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.05827625 PAW double counting = 62162.49504168 -60541.97574235 entropy T*S EENTRO = 0.00362116 eigenvalues EBANDS = -2448.60093561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14157828 eV energy without entropy = -416.14519944 energy(sigma->0) = -416.14278533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11005 total energy-change (2. order) :-0.1017137E+00 (-0.6544342E-03) number of electron 674.0000016 magnetization 1.1642819 augmentation part 200.0760488 magnetization 1.0507399 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.012960 electrons x Angstroem Tr[quadrupol] -14407.721432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.698888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14232E+00 rms(broyden)= 0.14232E+00 rms(prec ) = 0.17333E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3315 21.6088 2.7591 2.7591 2.4938 2.4938 1.9692 1.5227 1.5227 1.0058 1.0058 0.9834 0.9834 0.7374 0.7374 0.7112 0.7112 0.6066 0.6066 0.5632 0.3704 0.3704 0.3908 0.3741 0.3435 0.1356 0.2946 0.2946 0.2599 0.2439 0.2288 0.2354 0.2062 0.1883 0.1846 0.1857 0.1661 0.1675 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95328826 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -400028.70804257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.87613814 PAW double counting = 62168.02149092 -60547.53980603 entropy T*S EENTRO = 0.00327597 eigenvalues EBANDS = -2467.03750722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24329200 eV energy without entropy = -416.24656796 energy(sigma->0) = -416.24438399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11871 total energy-change (2. order) :-0.9973471E-01 (-0.1150160E-02) number of electron 674.0000016 magnetization 1.0363409 augmentation part 200.1043338 magnetization 1.0367159 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.048851 electrons x Angstroem Tr[quadrupol] -14406.783936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction 2.925835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11880E+00 rms(broyden)= 0.11880E+00 rms(prec ) = 0.14388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 21.8185 2.7593 2.7593 2.6220 2.6220 1.8911 1.5536 1.5536 1.0221 1.0221 1.1173 1.1173 0.7373 0.7373 0.7076 0.7076 0.6243 0.6243 0.5988 0.3704 0.3704 0.4542 0.3761 0.3761 0.1356 0.3271 0.2961 0.2907 0.2561 0.2451 0.2062 0.2288 0.2326 0.1883 0.1846 0.1857 0.1661 0.1698 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.57794657 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399998.17182143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64112157 PAW double counting = 62171.92823195 -60551.49160758 entropy T*S EENTRO = 0.00288144 eigenvalues EBANDS = -2501.01764976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34302670 eV energy without entropy = -416.34590814 energy(sigma->0) = -416.34398718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11727 total energy-change (2. order) :-0.9953692E-01 (-0.9404230E-03) number of electron 674.0000016 magnetization 1.4227335 augmentation part 200.1346804 magnetization 1.4278916 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.114771 electrons x Angstroem Tr[quadrupol] -14405.612642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction 6.531590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84037E-01 rms(broyden)= 0.84035E-01 rms(prec ) = 0.97572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 21.7533 3.4317 2.7583 2.7583 2.2842 1.6935 1.6935 1.5531 1.5531 1.0310 1.0310 1.0044 0.7375 0.7375 0.7195 0.7195 0.6454 0.6454 0.5741 0.5741 0.3704 0.3704 0.4293 0.3795 0.3460 0.1356 0.3000 0.2908 0.2908 0.2535 0.2453 0.2062 0.2288 0.2330 0.1883 0.1846 0.1857 0.1697 0.1661 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.18338541 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399966.04246972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42445530 PAW double counting = 62181.33001241 -60560.96957404 entropy T*S EENTRO = 0.00296509 eigenvalues EBANDS = -2536.55920860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44256363 eV energy without entropy = -416.44552872 energy(sigma->0) = -416.44355199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11943 total energy-change (2. order) :-0.1374699E+00 (-0.1031417E-02) number of electron 674.0000016 magnetization 1.5273724 augmentation part 200.1596555 magnetization 1.4095649 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.201641 electrons x Angstroem Tr[quadrupol] -14404.106591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001190 eV added-field ion interaction 9.670468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58380E-01 rms(broyden)= 0.58376E-01 rms(prec ) = 0.62358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 21.8326 4.1782 2.7586 2.7586 2.1932 1.8936 1.8936 1.5113 1.5113 1.0321 1.0321 0.9231 0.7376 0.7376 0.7405 0.7405 0.7474 0.7474 0.5900 0.5900 0.5089 0.3704 0.3704 0.3746 0.3551 0.3551 0.1356 0.2961 0.2961 0.2784 0.2507 0.2462 0.2062 0.2288 0.2327 0.1883 0.1846 0.1857 0.1696 0.1661 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.32145913 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399930.79082143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19589420 PAW double counting = 62194.10097375 -60573.80400925 entropy T*S EENTRO = 0.00254803 eigenvalues EBANDS = -2574.79394846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58003351 eV energy without entropy = -416.58258154 energy(sigma->0) = -416.58088285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11810 total energy-change (2. order) :-0.6303716E-01 (-0.9279851E-03) number of electron 674.0000016 magnetization 1.1792907 augmentation part 200.1787334 magnetization 0.9858058 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.291322 electrons x Angstroem Tr[quadrupol] -14402.632597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002483 eV added-field ion interaction 13.102256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54662E-01 rms(broyden)= 0.54659E-01 rms(prec ) = 0.55702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 21.9601 4.5909 2.7607 2.7607 2.2357 2.2357 1.5931 1.4968 1.4968 1.0316 1.0316 0.7375 0.7375 0.9046 0.8756 0.8756 0.7429 0.7429 0.6111 0.6111 0.5414 0.3704 0.3704 0.4281 0.3771 0.3771 0.3353 0.1356 0.2939 0.2939 0.2693 0.2062 0.2479 0.2472 0.2288 0.2328 0.1883 0.1846 0.1857 0.1696 0.1661 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.75195390 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399896.63771367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05841906 PAW double counting = 62201.74724633 -60581.48772022 entropy T*S EENTRO = 0.00277866 eigenvalues EBANDS = -2612.26590527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64307066 eV energy without entropy = -416.64584932 energy(sigma->0) = -416.64399688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11179 total energy-change (2. order) :-0.4883627E-01 (-0.4920203E-03) number of electron 674.0000016 magnetization 0.6784106 augmentation part 200.1920434 magnetization 0.5160863 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.343455 electrons x Angstroem Tr[quadrupol] -14401.541540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003451 eV added-field ion interaction 13.397448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44991E-01 rms(broyden)= 0.44989E-01 rms(prec ) = 0.46742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 21.8633 6.4362 2.7618 2.7618 2.5922 2.5922 1.8574 1.3927 1.3927 1.2127 1.2127 1.0063 1.0063 0.7375 0.7375 0.8630 0.7231 0.7231 0.6369 0.6168 0.6168 0.5368 0.3704 0.3704 0.3982 0.3740 0.3527 0.1356 0.3094 0.2959 0.2959 0.2640 0.2062 0.2463 0.2463 0.2288 0.2329 0.1883 0.1846 0.1857 0.1696 0.1661 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.04617791 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399873.62161237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96220283 PAW double counting = 62200.48308611 -60580.23909674 entropy T*S EENTRO = 0.00250819 eigenvalues EBANDS = -2635.51304339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.69190693 eV energy without entropy = -416.69441512 energy(sigma->0) = -416.69274299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12244 total energy-change (2. order) :-0.9584915E-01 (-0.1195155E-02) number of electron 674.0000016 magnetization 0.4611536 augmentation part 200.2041383 magnetization 0.3573401 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.410796 electrons x Angstroem Tr[quadrupol] -14399.962753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004937 eV added-field ion interaction 14.798588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52403E-01 rms(broyden)= 0.52402E-01 rms(prec ) = 0.58170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 21.8149 7.8790 2.7615 2.7615 2.7903 2.7903 2.0075 1.4491 1.4491 1.1638 1.1638 1.0086 1.0086 0.7375 0.7375 0.7279 0.7279 0.7803 0.7803 0.6058 0.6058 0.5402 0.3704 0.3704 0.4838 0.3712 0.3712 0.3525 0.1356 0.3026 0.2923 0.2923 0.2622 0.2062 0.2462 0.2462 0.2288 0.2328 0.1883 0.1846 0.1857 0.1661 0.1696 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.44583154 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399840.16882761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80440372 PAW double counting = 62203.68038775 -60583.50233991 entropy T*S EENTRO = 0.00231155 eigenvalues EBANDS = -2670.23739364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78775608 eV energy without entropy = -416.79006762 energy(sigma->0) = -416.78852659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11212 total energy-change (2. order) :-0.7450495E-01 (-0.4077017E-03) number of electron 674.0000016 magnetization -0.1519772 augmentation part 200.2026526 magnetization -0.2164171 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.420767 electrons x Angstroem Tr[quadrupol] -14399.518845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005180 eV added-field ion interaction 15.157778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48719E-01 rms(broyden)= 0.48719E-01 rms(prec ) = 0.54574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 22.5174 6.2162 2.5944 2.5944 2.8633 2.4250 1.4849 1.4849 1.0358 1.0358 1.0476 1.0476 0.7840 0.7840 0.6523 0.6523 0.5952 0.5952 0.4123 0.4123 0.4143 0.3550 0.3550 0.3278 0.3278 0.2863 0.2863 0.2902 0.1666 0.1666 0.1699 0.1669 0.1817 0.1852 0.1884 0.2169 0.2609 0.2341 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.80477976 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399831.48813444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71756309 PAW double counting = 62207.73236299 -60587.59924952 entropy T*S EENTRO = 0.00228747 eigenvalues EBANDS = -2679.21974092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86226102 eV energy without entropy = -416.86454850 energy(sigma->0) = -416.86302351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12052 total energy-change (2. order) :-0.1211770E-01 (-0.7208903E-03) number of electron 674.0000016 magnetization -0.0424283 augmentation part 200.1787066 magnetization 0.0489609 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.343805 electrons x Angstroem Tr[quadrupol] -14400.499065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003458 eV added-field ion interaction 12.385288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32888E-01 rms(broyden)= 0.32884E-01 rms(prec ) = 0.34724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4026 22.2304 6.9453 2.5861 2.5861 2.9105 2.3635 1.5777 1.5777 1.0351 1.0351 1.1105 1.1105 0.7683 0.7683 0.6481 0.6481 0.6817 0.6122 0.4232 0.4232 0.4596 0.3714 0.3714 0.3533 0.3300 0.3011 0.3011 0.1842 0.1842 0.1694 0.1676 0.1669 0.2067 0.1854 0.1886 0.2863 0.2653 0.2355 0.2448 0.2448 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.03401078 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399855.53983263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76055368 PAW double counting = 62200.87092539 -60580.71034986 entropy T*S EENTRO = 0.00244913 eigenvalues EBANDS = -2652.48000574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87437872 eV energy without entropy = -416.87682785 energy(sigma->0) = -416.87519510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10769 total energy-change (2. order) :-0.4800756E-01 (-0.1494460E-03) number of electron 674.0000016 magnetization -0.0081853 augmentation part 200.1739704 magnetization 0.0561184 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.345651 electrons x Angstroem Tr[quadrupol] -14400.353332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003495 eV added-field ion interaction 12.451790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24862E-01 rms(broyden)= 0.24862E-01 rms(prec ) = 0.27399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4083 22.0515 7.9643 2.5861 2.5861 2.9441 2.1760 1.5766 1.5766 1.2715 1.2715 1.0349 1.0349 0.8224 0.7529 0.7529 0.6481 0.6481 0.6313 0.5127 0.4417 0.4417 0.4120 0.4120 0.3507 0.3507 0.3180 0.3107 0.2928 0.2731 0.2731 0.1771 0.1771 0.1694 0.1694 0.1668 0.2149 0.1853 0.1884 0.2578 0.2340 0.2447 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.10047618 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399853.87834584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72737057 PAW double counting = 62203.29095209 -60583.11642218 entropy T*S EENTRO = 0.00238288 eigenvalues EBANDS = -2654.23667052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92238628 eV energy without entropy = -416.92476916 energy(sigma->0) = -416.92318057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.5241751E-01 (-0.1357887E-03) number of electron 674.0000016 magnetization -0.1137377 augmentation part 200.1677826 magnetization -0.0649344 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.339488 electrons x Angstroem Tr[quadrupol] -14400.286170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003372 eV added-field ion interaction 12.229796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19764E-01 rms(broyden)= 0.19764E-01 rms(prec ) = 0.21769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 22.1483 8.6948 2.5788 2.5788 2.9360 2.0792 2.0792 1.2931 1.2931 1.0360 1.0360 1.1768 0.9363 0.7618 0.7618 0.6856 0.6856 0.6875 0.5970 0.5212 0.4323 0.4323 0.4125 0.3563 0.3563 0.3351 0.3351 0.2963 0.2963 0.2878 0.1683 0.1683 0.1701 0.1668 0.1798 0.1854 0.1884 0.2153 0.2635 0.2340 0.2472 0.2472 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.87860541 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399853.47874861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68914867 PAW double counting = 62203.46502910 -60583.25620635 entropy T*S EENTRO = 0.00237510 eigenvalues EBANDS = -2654.46287763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97480379 eV energy without entropy = -416.97717889 energy(sigma->0) = -416.97559549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10789 total energy-change (2. order) :-0.3279777E-01 (-0.6053914E-04) number of electron 674.0000016 magnetization -0.1795940 augmentation part 200.1666664 magnetization -0.1181121 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.329741 electrons x Angstroem Tr[quadrupol] -14400.289762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003181 eV added-field ion interaction 11.878637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18072E-01 rms(broyden)= 0.18072E-01 rms(prec ) = 0.19033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4177 22.1518 9.3556 2.5279 2.5279 2.9242 2.1487 2.1487 1.3975 1.3975 1.0364 1.0364 1.1340 1.1340 0.8594 0.7598 0.7598 0.6414 0.6414 0.6721 0.5423 0.4336 0.4336 0.4337 0.3684 0.3684 0.3515 0.3409 0.1668 0.1698 0.1698 0.1751 0.1751 0.1853 0.1885 0.3050 0.3050 0.2152 0.2869 0.2651 0.2651 0.2338 0.2542 0.2458 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.52763747 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399853.37919713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65518282 PAW double counting = 62200.81200443 -60580.57478608 entropy T*S EENTRO = 0.00241820 eigenvalues EBANDS = -2654.23873181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00760156 eV energy without entropy = -417.01001976 energy(sigma->0) = -417.00840762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11358 total energy-change (2. order) :-0.3498605E-01 (-0.7054338E-04) number of electron 674.0000016 magnetization -0.0719868 augmentation part 200.1668993 magnetization -0.0060196 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.314533 electrons x Angstroem Tr[quadrupol] -14400.331095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002894 eV added-field ion interaction 11.330807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16082E-01 rms(broyden)= 0.16082E-01 rms(prec ) = 0.16574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 18.8944 8.4090 2.5279 2.5279 2.5923 2.0882 1.8659 1.4251 1.0992 1.0992 0.8909 0.8909 0.7456 0.7456 0.6450 0.6450 0.6004 0.5478 0.5478 0.3623 0.3623 0.3614 0.3614 0.3812 0.3488 0.1662 0.1664 0.1694 0.2051 0.1852 0.1881 0.3130 0.2916 0.2916 0.2757 0.2609 0.2318 0.2479 0.2479 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.98009329 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399854.11473822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61812918 PAW double counting = 62197.51971399 -60577.25453378 entropy T*S EENTRO = 0.00257028 eigenvalues EBANDS = -2652.98169289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04258761 eV energy without entropy = -417.04515790 energy(sigma->0) = -417.04344437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11580 total energy-change (2. order) :-0.3342416E-01 (-0.6743287E-04) number of electron 674.0000016 magnetization -0.0052604 augmentation part 200.1662092 magnetization 0.0313053 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.302256 electrons x Angstroem Tr[quadrupol] -14400.404281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002673 eV added-field ion interaction 11.790339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85355E-02 rms(broyden)= 0.85349E-02 rms(prec ) = 0.93000E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 18.6599 8.8884 2.5363 2.5363 2.5905 2.0185 2.0185 1.5430 1.1386 1.1386 0.8802 0.8802 0.7788 0.7788 0.6675 0.6675 0.5977 0.5571 0.5571 0.5387 0.3426 0.3426 0.3830 0.3830 0.3664 0.3382 0.1661 0.1665 0.1694 0.1854 0.1880 0.2058 0.3102 0.2930 0.2815 0.2312 0.2688 0.2599 0.2481 0.2481 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.43984739 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399855.63212979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59366594 PAW double counting = 62196.56189611 -60576.28262380 entropy T*S EENTRO = 0.00264744 eigenvalues EBANDS = -2651.94718559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07601177 eV energy without entropy = -417.07865921 energy(sigma->0) = -417.07689425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10788 total energy-change (2. order) :-0.2234159E-01 (-0.2090332E-04) number of electron 674.0000016 magnetization -0.0464312 augmentation part 200.1644958 magnetization -0.0305788 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.295832 electrons x Angstroem Tr[quadrupol] -14400.421174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002560 eV added-field ion interaction 11.539778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55312E-02 rms(broyden)= 0.55308E-02 rms(prec ) = 0.66415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 18.6394 9.1834 2.5362 2.5362 2.5983 2.0623 2.0623 1.4636 1.4636 0.8749 0.8749 0.9914 0.9914 0.8093 0.6605 0.6605 0.6952 0.5772 0.5772 0.5611 0.3997 0.3997 0.4054 0.3302 0.3302 0.3581 0.3335 0.1661 0.1665 0.1693 0.2062 0.1854 0.1880 0.3059 0.2930 0.2802 0.2314 0.2682 0.2599 0.2490 0.2478 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.18939820 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399856.62245863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57689963 PAW double counting = 62196.14234350 -60575.85747455 entropy T*S EENTRO = 0.00262703 eigenvalues EBANDS = -2650.71755908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09835336 eV energy without entropy = -417.10098039 energy(sigma->0) = -417.09922904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) :-0.2911780E-01 (-0.1674191E-04) number of electron 674.0000016 magnetization -0.0083513 augmentation part 200.1642693 magnetization 0.0116720 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.283725 electrons x Angstroem Tr[quadrupol] -14400.501865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002355 eV added-field ion interaction 11.067497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67672E-02 rms(broyden)= 0.67669E-02 rms(prec ) = 0.84741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 18.0556 10.2534 2.5290 2.5290 2.5829 2.3816 2.3816 1.7486 1.4248 1.0657 1.0657 0.8752 0.8752 0.8927 0.6789 0.6789 0.7622 0.5711 0.5711 0.5872 0.5434 0.3963 0.3739 0.3739 0.3362 0.3362 0.3549 0.1693 0.1666 0.1660 0.1854 0.1880 0.2045 0.3238 0.3056 0.2928 0.2814 0.2315 0.2677 0.2593 0.2489 0.2475 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.71732339 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399858.62112580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55160991 PAW double counting = 62194.62933487 -60574.34313884 entropy T*S EENTRO = 0.00259136 eigenvalues EBANDS = -2648.25193660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12747117 eV energy without entropy = -417.13006253 energy(sigma->0) = -417.12833496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10590 total energy-change (2. order) :-0.1777520E-01 (-0.1962314E-04) number of electron 674.0000016 magnetization 0.0314909 augmentation part 200.1644142 magnetization 0.0394233 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.272418 electrons x Angstroem Tr[quadrupol] -14400.629759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002171 eV added-field ion interaction 11.439210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36632E-02 rms(broyden)= 0.36628E-02 rms(prec ) = 0.43950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3815 17.8643 11.1054 2.5112 2.5112 2.8772 2.5911 2.4356 1.7666 1.2497 1.2497 1.0362 1.0362 0.8771 0.8771 0.6781 0.6781 0.7638 0.6102 0.5771 0.5771 0.5460 0.4820 0.3997 0.3719 0.3719 0.3191 0.3191 0.3461 0.1694 0.1667 0.1660 0.1858 0.1876 0.2049 0.3046 0.3057 0.2900 0.2791 0.2315 0.2655 0.2581 0.2527 0.2437 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.08921994 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399860.72691746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53753371 PAW double counting = 62194.13363744 -60573.84773622 entropy T*S EENTRO = 0.00259756 eigenvalues EBANDS = -2646.52145188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14524637 eV energy without entropy = -417.14784393 energy(sigma->0) = -417.14611223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8872 total energy-change (2. order) :-0.2875129E-02 (-0.6135306E-05) number of electron 674.0000016 magnetization 0.0392919 augmentation part 200.1642643 magnetization 0.0364023 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.267426 electrons x Angstroem Tr[quadrupol] -14400.676047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002092 eV added-field ion interaction 11.229628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24069E-02 rms(broyden)= 0.24066E-02 rms(prec ) = 0.26077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2501 11.5870 11.5870 3.0515 2.5327 2.0272 1.6035 1.6035 1.6817 1.1945 1.1945 0.9891 0.9891 0.7140 0.6966 0.6966 0.5143 0.5143 0.5726 0.5470 0.4100 0.4025 0.3779 0.2944 0.2944 0.1879 0.1860 0.1693 0.1665 0.1659 0.3460 0.3262 0.3012 0.3012 0.2788 0.2315 0.2439 0.2467 0.2516 0.2660 0.2599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.87971646 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399861.89186541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53719807 PAW double counting = 62194.22236533 -60573.93564834 entropy T*S EENTRO = 0.00260828 eigenvalues EBANDS = -2645.15036642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14812150 eV energy without entropy = -417.15072978 energy(sigma->0) = -417.14899093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7399 total energy-change (2. order) :-0.6379775E-03 (-0.2286186E-05) number of electron 674.0000016 magnetization 0.0066741 augmentation part 200.1641103 magnetization 0.0002949 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.265166 electrons x Angstroem Tr[quadrupol] -14400.707446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002057 eV added-field ion interaction 11.134708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23309E-02 rms(broyden)= 0.23307E-02 rms(prec ) = 0.24657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 11.5586 11.5586 3.4108 2.4996 2.2321 1.6701 1.6701 1.6776 1.2049 1.2049 0.9879 0.9879 0.7027 0.7027 0.6591 0.5404 0.5404 0.5757 0.5176 0.5176 0.3934 0.3934 0.3866 0.3018 0.3018 0.3483 0.1881 0.1857 0.1693 0.1665 0.1660 0.3239 0.3009 0.3009 0.2313 0.2441 0.2482 0.2482 0.2600 0.2600 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.78483185 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399862.64579055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53874627 PAW double counting = 62194.44426593 -60574.15650913 entropy T*S EENTRO = 0.00260593 eigenvalues EBANDS = -2644.30478031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14875948 eV energy without entropy = -417.15136541 energy(sigma->0) = -417.14962812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6713 total energy-change (2. order) :-0.9771390E-03 (-0.1380587E-05) number of electron 674.0000016 magnetization 0.0090516 augmentation part 200.1641427 magnetization 0.0092802 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.262396 electrons x Angstroem Tr[quadrupol] -14400.738780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002014 eV added-field ion interaction 11.018377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14708E-02 rms(broyden)= 0.14705E-02 rms(prec ) = 0.17027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 11.8126 11.8126 3.5958 2.6543 2.1822 1.6945 1.6945 1.8136 1.6280 1.2088 0.9642 0.9642 0.8760 0.8066 0.7035 0.7035 0.5210 0.5210 0.5736 0.5383 0.4028 0.4028 0.3799 0.3015 0.3015 0.3471 0.1692 0.1664 0.1661 0.1880 0.1856 0.3265 0.2994 0.2994 0.2909 0.2284 0.2678 0.2599 0.2539 0.2439 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.66854341 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399863.29992055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53813214 PAW double counting = 62194.29786992 -60574.01117564 entropy T*S EENTRO = 0.00259685 eigenvalues EBANDS = -2643.53365328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14973662 eV energy without entropy = -417.15233347 energy(sigma->0) = -417.15060223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7054 total energy-change (2. order) :-0.9808557E-03 (-0.1585556E-05) number of electron 674.0000016 magnetization 0.0035096 augmentation part 200.1639466 magnetization 0.0026052 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.259729 electrons x Angstroem Tr[quadrupol] -14400.885606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001974 eV added-field ion interaction 13.231222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10895E-02 rms(broyden)= 0.10893E-02 rms(prec ) = 0.14129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 12.7846 11.4117 3.8697 2.6308 1.6776 1.6776 2.1180 2.1180 1.6663 0.9714 0.9714 1.1154 1.1154 0.7377 0.7025 0.7025 0.5092 0.5092 0.5853 0.5386 0.5386 0.3996 0.3996 0.3827 0.3022 0.3022 0.3473 0.1692 0.1664 0.1661 0.1877 0.1855 0.3265 0.3038 0.3038 0.2864 0.2284 0.2678 0.2609 0.2521 0.2437 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.88142931 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399864.00530335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53916696 PAW double counting = 62194.79039285 -60574.50421607 entropy T*S EENTRO = 0.00260658 eigenvalues EBANDS = -2645.04266428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15071747 eV energy without entropy = -417.15332406 energy(sigma->0) = -417.15158633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.4708767E-03 (-0.5436382E-06) number of electron 674.0000016 magnetization -0.0092956 augmentation part 200.1639841 magnetization -0.0092398 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.258396 electrons x Angstroem Tr[quadrupol] -14400.978476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001953 eV added-field ion interaction 14.705216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78165E-03 rms(broyden)= 0.78129E-03 rms(prec ) = 0.10116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2816 13.4933 10.9097 4.1819 2.4549 2.3000 2.3000 1.6452 1.6452 1.7013 1.2102 1.2102 0.9750 0.9750 0.7206 0.7206 0.7197 0.7197 0.5893 0.5237 0.5237 0.5390 0.4061 0.4061 0.3820 0.3013 0.3013 0.3548 0.3476 0.1692 0.1664 0.1661 0.1856 0.1877 0.3241 0.3035 0.3035 0.2830 0.2284 0.2679 0.2609 0.2520 0.2438 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.35544394 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399864.34795310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53953409 PAW double counting = 62194.90255584 -60574.61684314 entropy T*S EENTRO = 0.00260998 eigenvalues EBANDS = -2646.17440649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15118835 eV energy without entropy = -417.15379833 energy(sigma->0) = -417.15205834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5919 total energy-change (2. order) :-0.4277434E-03 (-0.3614621E-06) number of electron 674.0000016 magnetization -0.0079557 augmentation part 200.1639801 magnetization -0.0051639 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.257123 electrons x Angstroem Tr[quadrupol] -14401.111920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001934 eV added-field ion interaction 16.934274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68492E-03 rms(broyden)= 0.68452E-03 rms(prec ) = 0.72128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1397 10.4686 5.8596 4.2045 2.1910 2.1910 1.7709 1.7709 1.8522 1.3250 0.9925 0.9925 0.9482 0.9482 0.9245 0.7740 0.7740 0.5963 0.5553 0.4853 0.4853 0.4906 0.3899 0.1651 0.1680 0.1686 0.1804 0.1804 0.3479 0.3479 0.3497 0.3262 0.3045 0.2270 0.2879 0.2827 0.2678 0.2611 0.2473 0.2447 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.58452118 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399864.73052755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53992566 PAW double counting = 62194.89750823 -60574.61214809 entropy T*S EENTRO = 0.00261383 eigenvalues EBANDS = -2648.02137989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15161609 eV energy without entropy = -417.15422992 energy(sigma->0) = -417.15248737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4393 total energy-change (2. order) :-0.2407638E-03 (-0.2222241E-06) number of electron 674.0000016 magnetization -0.0019504 augmentation part 200.1639267 magnetization 0.0004028 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.256189 electrons x Angstroem Tr[quadrupol] -14401.200367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001920 eV added-field ion interaction 18.401526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55536E-03 rms(broyden)= 0.55488E-03 rms(prec ) = 0.58496E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1419 10.6099 5.8361 4.4097 2.3412 2.3412 1.7552 1.7552 1.8545 1.3894 1.0088 1.0088 1.0666 1.0666 0.8337 0.8337 0.7322 0.5991 0.4927 0.4927 0.5397 0.5397 0.3909 0.1652 0.1680 0.1685 0.1797 0.1797 0.3504 0.3504 0.3498 0.3414 0.3135 0.3026 0.2230 0.2876 0.2808 0.2682 0.2600 0.2395 0.2473 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.05178649 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399865.02363499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54043068 PAW double counting = 62194.90109520 -60574.61578536 entropy T*S EENTRO = 0.00260648 eigenvalues EBANDS = -2649.19622588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15185686 eV energy without entropy = -417.15446333 energy(sigma->0) = -417.15272568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4513 total energy-change (2. order) :-0.1577704E-03 (-0.1997140E-06) number of electron 674.0000016 magnetization -0.0022516 augmentation part 200.1638593 magnetization -0.0011791 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.256035 electrons x Angstroem Tr[quadrupol] -14401.201814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001918 eV added-field ion interaction 18.390429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29808E-03 rms(broyden)= 0.29721E-03 rms(prec ) = 0.33546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 10.7441 5.4086 4.5801 2.4275 2.4275 1.7904 1.7904 1.8556 1.4887 1.0161 1.0161 1.1826 0.9396 0.9396 0.8659 0.6563 0.6563 0.4945 0.4945 0.5651 0.5446 0.5061 0.3902 0.1647 0.1717 0.1680 0.1684 0.1823 0.3477 0.3477 0.3503 0.3263 0.2166 0.3067 0.2884 0.2829 0.2691 0.2617 0.2387 0.2429 0.2477 0.2554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.04069183 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399865.10064200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54061946 PAW double counting = 62194.97656664 -60574.69121817 entropy T*S EENTRO = 0.00261370 eigenvalues EBANDS = -2649.10851660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15201463 eV energy without entropy = -417.15462833 energy(sigma->0) = -417.15288586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3150 total energy-change (2. order) :-0.9441734E-04 (-0.5181660E-07) number of electron 674.0000016 magnetization -0.0029698 augmentation part 200.1638889 magnetization -0.0017834 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.255952 electrons x Angstroem Tr[quadrupol] -14401.241199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001917 eV added-field ion interaction 19.148150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25211E-03 rms(broyden)= 0.25109E-03 rms(prec ) = 0.28170E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 10.7890 5.1582 5.1582 2.4789 2.4789 1.7658 1.7658 1.8048 1.8048 1.0533 1.0533 1.2893 1.0433 0.8698 0.8698 0.7382 0.7382 0.6026 0.4924 0.4924 0.5222 0.5222 0.3993 0.3917 0.3527 0.3527 0.3503 0.1764 0.1764 0.1880 0.1656 0.1675 0.1685 0.3216 0.3032 0.2880 0.2316 0.2792 0.2684 0.2611 0.2427 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.79841419 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399865.12079724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54047914 PAW double counting = 62194.92225477 -60574.63684943 entropy T*S EENTRO = 0.00261122 eigenvalues EBANDS = -2649.84609222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15210905 eV energy without entropy = -417.15472026 energy(sigma->0) = -417.15297945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2973 total energy-change (2. order) :-0.9915377E-04 (-0.3715632E-07) number of electron 674.0000016 magnetization -0.0013844 augmentation part 200.1638984 magnetization -0.0000980 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.255714 electrons x Angstroem Tr[quadrupol] -14401.245283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001913 eV added-field ion interaction 19.130369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22179E-03 rms(broyden)= 0.22063E-03 rms(prec ) = 0.24060E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1486 10.7632 5.3681 5.3681 2.6421 2.6421 1.9871 1.9871 1.6144 1.6144 1.0686 1.0686 1.3210 1.0601 0.8627 0.8627 0.7874 0.7874 0.6283 0.4933 0.4933 0.5781 0.5204 0.5204 0.3923 0.1731 0.1731 0.1658 0.1669 0.1686 0.1835 0.3622 0.3474 0.3389 0.3389 0.3251 0.3034 0.2881 0.2295 0.2782 0.2680 0.2607 0.2471 0.2429 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.78063681 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399865.23384433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54058139 PAW double counting = 62194.82362145 -60574.53802947 entropy T*S EENTRO = 0.00261465 eigenvalues EBANDS = -2649.71565924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15220820 eV energy without entropy = -417.15482285 energy(sigma->0) = -417.15307975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2929 total energy-change (2. order) :-0.5883455E-04 (-0.3146705E-07) number of electron 674.0000016 magnetization -0.0011604 augmentation part 200.1638828 magnetization -0.0004978 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.255634 electrons x Angstroem Tr[quadrupol] -14401.247012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001912 eV added-field ion interaction 19.124352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14268E-03 rms(broyden)= 0.14088E-03 rms(prec ) = 0.15913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 10.6712 7.4299 3.6060 2.7634 2.5613 2.2214 1.8003 1.4803 0.9495 0.9495 1.1888 1.0044 1.0044 0.8576 0.8197 0.6721 0.6721 0.5654 0.5654 0.4601 0.4601 0.4149 0.4149 0.1324 0.1727 0.1659 0.1690 0.2013 0.3528 0.3445 0.3266 0.3142 0.3016 0.2297 0.2754 0.2715 0.2650 0.2413 0.2486 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.77462117 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399865.29516453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54065821 PAW double counting = 62194.77200335 -60574.48624264 entropy T*S EENTRO = 0.00261114 eigenvalues EBANDS = -2649.64862428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15226703 eV energy without entropy = -417.15487817 energy(sigma->0) = -417.15313741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3314 total energy-change (2. order) :-0.4802254E-04 (-0.5624114E-07) number of electron 674.0000016 magnetization -0.0009975 augmentation part 200.1638714 magnetization -0.0005512 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.255441 electrons x Angstroem Tr[quadrupol] -14401.250244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001909 eV added-field ion interaction 19.109892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14810E-03 rms(broyden)= 0.14637E-03 rms(prec ) = 0.17126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2011 10.7511 7.4307 4.1971 3.0505 2.3194 2.3194 1.7974 1.5137 0.9336 0.9336 1.1837 1.0626 1.0626 0.9079 0.8243 0.6907 0.6907 0.5860 0.5860 0.1328 0.4928 0.4674 0.4254 0.4254 0.1659 0.1719 0.1691 0.2015 0.3685 0.3529 0.3310 0.3186 0.2298 0.3057 0.2981 0.2648 0.2754 0.2715 0.2404 0.2486 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.76016441 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399865.38885664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54080309 PAW double counting = 62194.73778560 -60574.45206482 entropy T*S EENTRO = 0.00261167 eigenvalues EBANDS = -2649.54062890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15231506 eV energy without entropy = -417.15492672 energy(sigma->0) = -417.15318561 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2664 total energy-change (2. order) :-0.1841538E-04 (-0.2030055E-07) number of electron 674.0000016 magnetization -0.0016465 augmentation part 200.1638765 magnetization -0.0012885 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.255365 electrons x Angstroem Tr[quadrupol] -14401.251546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001908 eV added-field ion interaction 19.104260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10765E-03 rms(broyden)= 0.10526E-03 rms(prec ) = 0.12306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 11.2054 7.6057 4.9347 3.1080 2.3203 2.3203 1.8587 1.6083 0.9153 0.9153 1.2046 1.2046 1.0038 0.9773 0.8416 0.7128 0.6407 0.6058 0.6058 0.5546 0.4792 0.4376 0.4376 0.1329 0.3913 0.1658 0.1717 0.1693 0.3554 0.2016 0.3346 0.3236 0.2250 0.2325 0.3045 0.3070 0.2465 0.2496 0.2622 0.2785 0.2740 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.75453364 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399865.42769017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54085639 PAW double counting = 62194.73683797 -60574.45122287 entropy T*S EENTRO = 0.00261021 eigenvalues EBANDS = -2649.49612916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15233347 eV energy without entropy = -417.15494368 energy(sigma->0) = -417.15320354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2479 total energy-change (2. order) :-0.1430701E-04 (-0.1513473E-07) number of electron 674.0000016 magnetization -0.0015048 augmentation part 200.1638781 magnetization -0.0010700 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.255307 electrons x Angstroem Tr[quadrupol] -14401.252297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001907 eV added-field ion interaction 19.099921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10990E-03 rms(broyden)= 0.10755E-03 rms(prec ) = 0.12181E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2340 11.4178 7.8296 5.3590 3.1326 2.3059 2.3059 1.9686 1.7023 1.2527 1.2527 0.9187 0.9187 0.9880 0.9880 0.8519 0.8167 0.6321 0.6321 0.6033 0.6033 0.4792 0.4536 0.4536 0.1378 0.3862 0.3862 0.1654 0.1693 0.1718 0.1767 0.2016 0.3503 0.3362 0.3236 0.3060 0.2993 0.2311 0.2756 0.2717 0.2664 0.2446 0.2491 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.75019490 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399865.45044720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54086077 PAW double counting = 62194.73141983 -60574.44586178 entropy T*S EENTRO = 0.00261159 eigenvalues EBANDS = -2649.46899642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15234778 eV energy without entropy = -417.15495937 energy(sigma->0) = -417.15321831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2468 total energy-change (2. order) :-0.8124276E-05 (-0.1347692E-07) number of electron 674.0000016 magnetization -0.0015048 augmentation part 200.1638781 magnetization -0.0010700 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.255247 electrons x Angstroem Tr[quadrupol] -14401.253110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001906 eV added-field ion interaction 19.095369 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.74564382 Ewald energy TEWEN = 350047.23723722 -Hartree energ DENC = -399865.47678302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54090631 PAW double counting = 62194.73975994 -60574.45425544 entropy T*S EENTRO = 0.00261070 eigenvalues EBANDS = -2649.43810875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15235590 eV energy without entropy = -417.15496661 energy(sigma->0) = -417.15322614 -------------------------------------------------------------------------------------------------------- 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 -74.0439 2 -74.0426 3 -74.0447 4 -74.0411 5 -74.0391 6 -74.0235 7 -74.0416 8 -74.0390 9 -74.0247 10 -74.0397 11 -74.0419 12 -74.0406 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----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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) -37.67795 E6 (eV) : -19.9072 E8 (eV) : -17.7707 % E8 : 47.16 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65218 1353.65218 1353.65218 Ewald 385632.76377384853.79004************ -205.28952 355.11974 163.33172 Hartree395763.16969395162.98355************ -77.98487 232.14115 189.32381 E(xc) -2991.70785 -2992.46077 -3011.01737 -0.51949 0.46975 -0.17304 Local ************************799325.56506 255.15493 -579.24293 -363.49301 n-local 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-.177E+01 0.684E-05 -.269E-04 0.149E-04 ----------------------------------------------------------------------------------------------- -.127E+02 -.132E+01 0.375E+02 -.298E-12 0.455E-12 -.109E-10 0.127E+02 0.132E+01 -.374E+02 -.369E-04 -.252E-03 -.283E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08723 6.40118 29.05126 -0.007718 0.007412 -0.220328 9.70136 8.80158 29.05127 -0.001720 -0.003643 -0.222440 8.31549 6.40116 29.05132 0.004912 0.007176 -0.218021 6.92965 8.80154 29.05127 -0.002245 0.004125 -0.253312 12.47298 4.00076 29.05104 -0.012709 -0.004245 -0.214650 11.08704 1.60029 29.05112 -0.025844 -0.008260 -0.255754 9.70134 4.00082 29.05122 -0.002788 -0.001741 -0.251464 2.77198 1.60032 29.05108 -0.011398 -0.001580 -0.217012 15.24483 8.80171 29.05121 -0.003047 0.026159 -0.247457 13.85895 6.40132 29.05111 -0.005546 0.018445 -0.215827 12.47309 8.80157 29.05119 -0.000007 0.005116 -0.249416 5.54380 6.40127 29.05122 0.001341 0.015586 -0.213691 8.31563 1.60033 29.05117 0.019774 -0.008510 -0.253692 6.92975 4.00077 29.05120 0.012014 -0.001235 -0.214645 5.54389 1.60035 29.05111 0.010215 -0.007417 -0.215368 4.15795 4.00081 29.05100 -0.002861 0.002456 -0.237212 12.47294 7.20116 2.26450 -0.007227 -0.028758 0.194609 11.08719 4.80102 2.26448 0.016277 0.009460 0.187223 9.70129 7.20123 2.26468 0.002701 -0.010316 0.245661 2.77229 4.80061 2.26499 0.053133 -0.049845 0.326495 5.54361 0.00009 2.26446 -0.020240 -0.007792 0.189046 4.15773 2.40087 2.26488 -0.023640 0.052914 0.305037 2.77208 0.00009 2.26444 0.021764 0.000182 0.176161 1.38650 2.40070 2.26468 0.095943 0.045798 0.258418 8.31548 4.80106 2.26450 0.008209 0.016459 0.175802 6.92970 7.20123 2.26448 0.017123 -0.003727 0.181791 5.54332 4.80068 2.26494 -0.060904 -0.037591 0.279608 4.15784 7.20086 2.26468 -0.002343 -0.085535 0.219161 9.70135 2.40024 2.26445 0.024000 -0.033519 0.183244 8.31559 0.00022 2.26450 0.019053 0.012771 0.184833 6.92927 2.40063 2.26463 -0.070093 0.024348 0.212720 11.08701 0.00020 2.26450 -0.002577 0.016774 0.170723 5.53397 3.19815 4.53475 0.000469 0.005198 0.012611 4.15999 5.58845 4.54060 0.001811 -0.003658 0.021265 2.78507 3.20195 4.54875 0.002304 0.002437 0.016058 12.47363 5.59689 4.52239 0.004330 -0.004945 0.033901 6.93574 0.79635 4.51590 -0.001289 0.006568 0.036913 11.09150 7.99607 4.52022 0.006485 0.007115 0.026912 4.15922 0.79099 4.51986 0.001281 0.011207 0.036521 13.86411 7.99716 4.51505 0.001860 -0.000113 0.037349 9.70288 5.59338 4.52371 0.001588 -0.009479 0.025163 8.32214 3.18924 4.50978 -0.005628 -0.000998 0.038049 6.93419 5.60026 4.51641 -0.006737 -0.010035 0.035354 11.09217 3.19316 4.51561 -0.000950 -0.002454 0.039259 8.31611 7.99588 4.52166 -0.008190 0.006809 0.027585 1.38605 0.79733 4.51515 -0.001228 0.005161 0.033651 5.54226 8.00003 4.51285 -0.003622 -0.001258 0.039340 9.70385 0.79453 4.52655 0.001870 0.005753 0.027894 6.95781 3.98604 6.78183 -0.010251 0.014574 0.037035 5.55695 1.56491 6.81309 -0.008749 0.019176 0.000348 4.15988 3.98150 6.88512 0.010913 -0.005653 -0.151952 8.32324 1.58478 6.83362 0.001182 0.005656 -0.012633 5.55947 6.40898 6.81134 -0.005161 -0.028028 0.009351 15.24857 8.79103 6.82696 0.003814 0.008431 -0.023970 13.85137 6.40502 6.81984 0.008143 -0.014761 -0.011543 12.47905 8.78771 6.82413 -0.003931 -0.000664 -0.025281 2.76629 1.56609 6.81568 0.010458 0.018269 -0.003636 12.45466 3.99083 6.81989 0.019560 -0.002080 -0.012316 11.08957 1.58744 6.82642 -0.008101 -0.004755 -0.017842 9.70886 3.98795 6.82876 -0.009855 0.003487 -0.019433 9.70556 8.78237 6.82530 -0.004789 0.001154 -0.023372 8.32371 6.39108 6.83718 -0.008200 -0.009869 0.001088 6.93309 8.78823 6.82351 0.002015 -0.002475 -0.026062 11.08722 6.39084 6.82785 -0.001552 -0.001038 -0.023662 7.21710 3.38559 9.61199 0.171118 -0.213325 -0.034719 7.21300 4.88833 9.25458 0.324339 0.468279 -0.628145 5.18268 4.13945 9.39244 -0.286822 0.015381 -0.118553 3.78558 4.90458 9.32081 -0.004055 -0.020547 0.041476 6.77865 4.23299 9.83635 -0.728709 -0.178113 -1.933415 4.21823 4.05063 9.11657 -0.061060 0.006441 0.102753 8.47486 4.46370 11.73021 0.729818 0.597908 0.110058 6.43594 5.71120 12.51862 0.257331 0.751363 -0.444280 7.04222 4.55441 11.89238 -0.435359 -1.417586 2.930638 ----------------------------------------------------------------------------------- total drift: 0.000250 0.000423 -0.000511 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8303048652 eV energy without entropy= -454.8329155687 energy(sigma->0) = -454.83117510 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.218 7.204 7.798 2 0.377 0.218 7.204 7.798 3 0.377 0.218 7.204 7.798 4 0.376 0.217 7.204 7.798 5 0.376 0.217 7.204 7.798 6 0.377 0.217 7.206 7.800 7 0.376 0.217 7.204 7.798 8 0.376 0.217 7.204 7.798 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.798 11 0.376 0.217 7.204 7.798 12 0.376 0.218 7.204 7.798 13 0.376 0.217 7.206 7.799 14 0.376 0.218 7.204 7.798 15 0.376 0.218 7.204 7.798 16 0.377 0.217 7.204 7.799 17 0.367 0.277 7.198 7.843 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.198 7.842 20 0.366 0.275 7.199 7.840 21 0.367 0.277 7.199 7.843 22 0.366 0.275 7.199 7.840 23 0.367 0.277 7.199 7.843 24 0.366 0.275 7.202 7.844 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.276 7.199 7.841 28 0.366 0.276 7.202 7.844 29 0.368 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.203 7.845 32 0.367 0.278 7.197 7.842 33 0.366 0.273 7.197 7.835 34 0.365 0.272 7.197 7.833 35 0.365 0.273 7.193 7.831 36 0.365 0.272 7.198 7.836 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.271 7.198 7.835 42 0.366 0.273 7.199 7.838 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.379 0.224 7.214 7.817 50 0.375 0.213 7.210 7.798 51 0.354 0.238 7.168 7.760 52 0.376 0.215 7.204 7.794 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.791 60 0.376 0.216 7.201 7.793 61 0.376 0.215 7.201 7.792 62 0.376 0.216 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.148 0.617 0.353 2.118 66 1.154 0.642 0.355 2.151 67 1.134 0.706 0.332 2.172 68 1.166 0.621 0.348 2.135 69 0.148 0.645 0.000 0.793 70 0.147 0.639 0.000 0.786 71 0.154 0.627 0.000 0.781 72 0.155 0.623 0.000 0.779 73 0.526 0.693 0.118 1.336 -------------------------------------------------- tot 29.46 21.54 462.37 513.38 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): 6526.045 User time (sec): 5084.081 System time (sec): 1441.965 Elapsed time (sec): 6530.281 Maximum memory used (kb): 221264. Average memory used (kb): N/A Minor page faults: 256752 Major page faults: 0 Voluntary context switches: 3310