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 2024.09.30 21:33:34 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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.78 26 2.78 19 2.78 4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.78 26 2.78 23 2.78 5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.667 0.417 1.000- 14 2.77 6 2.77 5 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78 29 2.78 8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.78 17 2.78 20 2.78 11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78 17 2.78 12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78 27 2.78 13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78 31 2.78 14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.167 0.417 1.000- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.78 22 2.78 20 2.78 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 41 2.77 1 2.78 3 2.78 2 2.78 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 34 2.78 16 2.78 5 2.78 10 2.78 35 2.79 21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.250 0.250 0.078- 20 2.77 24 2.77 39 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77 16 2.78 8 2.78 15 2.78 35 2.78 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77 32 2.77 8 2.78 2 2.78 4 2.78 24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.78 3 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.78 16 2.78 33 2.78 14 2.78 12 2.78 28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77 10 2.78 12 2.78 9 2.78 34 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 48 2.77 6 2.78 13 2.78 7 2.78 30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 13 2.78 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 6 2.78 9 2.78 4 2.78 33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 31 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 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 22 2.78 46 2.78 20 2.79 58 2.79 57 2.79 24 2.79 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 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.77 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 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.81 54 2.81 41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.63 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 47 2.79 55 2.79 49 2.80 51 2.80 54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80 40 2.80 56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79 58 2.80 58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 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- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82 43 2.82 63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81 46 2.81 64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.19 66 0.397 0.510 0.318- 69 0.98 65 1.55 67 2.18 49 2.64 67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71 68 0.086 0.512 0.321- 70 0.98 67 1.59 51 2.63 69 0.391 0.441 0.338- 65 0.98 66 0.98 70 0.169 0.422 0.314- 68 0.98 67 1.01 71 0.532 0.465 0.404- 72 0.284 0.594 0.430- 73 0.399 0.473 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6663 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666629650 0.666669350 0.999885200 0.416650930 0.916647600 0.999883580 0.416650260 0.666669970 0.999885040 0.166640430 0.916664960 0.999863690 0.916637010 0.416649910 0.999893810 0.916620060 0.166647520 0.999865970 0.666648700 0.416650440 0.999866040 0.166633920 0.166657560 0.999892080 0.916622150 0.916697530 0.999868580 0.916625930 0.666682350 0.999890630 0.666644480 0.916664440 0.999868130 0.166637960 0.666679840 0.999888900 0.666681900 0.166643250 0.999866110 0.416664240 0.416653930 0.999889010 0.416665320 0.166644280 0.999891690 0.166640810 0.416658710 0.999880900 0.749994990 0.749938160 0.077996550 0.749998590 0.499997730 0.077992250 0.499993530 0.749968250 0.078023890 0.000092170 0.499907340 0.078071030 0.499958540 0.999971570 0.077994130 0.249907500 0.250067310 0.078060620 0.250011480 0.999987310 0.077986110 0.000080680 0.250061370 0.078034580 0.499981150 0.500008220 0.077983120 0.250004810 0.749982070 0.077987270 0.249928760 0.499927480 0.078040370 0.000043650 0.749851770 0.078006700 0.750040760 0.249937130 0.077990250 0.749993630 0.000006150 0.077989540 0.499862640 0.250023510 0.078004850 0.999967620 0.000015790 0.077980380 0.332560180 0.333064100 0.156137530 0.084147670 0.582046540 0.156338500 0.084421260 0.333465520 0.156643110 0.833573860 0.582890690 0.155721970 0.584058530 0.082931190 0.155490030 0.583981490 0.832781280 0.155635170 0.333909840 0.082363630 0.155637050 0.833997250 0.832894580 0.155455840 0.583859650 0.582510410 0.155751590 0.584502940 0.332135800 0.155271640 0.333766210 0.583251310 0.155499680 0.834149420 0.332544590 0.155485010 0.333638740 0.832762710 0.155681360 0.083453030 0.083029390 0.155465520 0.083239430 0.833195440 0.155374510 0.833835970 0.082740680 0.155847620 0.419925180 0.415131560 0.233395440 0.419636020 0.163011830 0.234532510 0.167787520 0.414676020 0.236978180 0.668134830 0.165055270 0.235228800 0.167641160 0.667466610 0.234455700 0.917518720 0.915592260 0.234990270 0.915759230 0.667068420 0.234751740 0.667884250 0.915236650 0.234896530 0.167900430 0.163127540 0.234631000 0.915507900 0.415629840 0.234765970 0.917513100 0.165316760 0.234981310 0.667961020 0.415341240 0.235058820 0.418002630 0.914677790 0.234937410 0.417898520 0.665604330 0.235354930 0.167648030 0.915281720 0.234870210 0.667169340 0.665592700 0.235023990 0.475347940 0.352841250 0.330553290 0.396549630 0.509697280 0.318327120 0.251868970 0.431437400 0.323178200 0.085973360 0.511649920 0.320818530 0.390867690 0.440706990 0.338030870 0.169017790 0.422345770 0.313839510 0.532078470 0.465164330 0.403997300 0.283853040 0.594444000 0.430249410 0.399469690 0.473381260 0.410277170 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552 length of vectors 11.086899990 11.086899987 29.052410020 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) 0.66662965 0.66666935 0.99988520 0.41665093 0.91664760 0.99988358 0.41665026 0.66666997 0.99988504 0.16664043 0.91666496 0.99986369 0.91663701 0.41664991 0.99989381 0.91662006 0.16664752 0.99986597 0.66664870 0.41665044 0.99986604 0.16663392 0.16665756 0.99989208 0.91662215 0.91669753 0.99986858 0.91662593 0.66668235 0.99989063 0.66664448 0.91666444 0.99986813 0.16663796 0.66667984 0.99988890 0.66668190 0.16664325 0.99986611 0.41666424 0.41665393 0.99988901 0.41666532 0.16664428 0.99989169 0.16664081 0.41665871 0.99988090 0.74999499 0.74993816 0.07799655 0.74999859 0.49999773 0.07799225 0.49999353 0.74996825 0.07802389 0.00009217 0.49990734 0.07807103 0.49995854 0.99997157 0.07799413 0.24990750 0.25006731 0.07806062 0.25001148 0.99998731 0.07798611 0.00008068 0.25006137 0.07803458 0.49998115 0.50000822 0.07798312 0.25000481 0.74998207 0.07798727 0.24992876 0.49992748 0.07804037 0.00004365 0.74985177 0.07800670 0.75004076 0.24993713 0.07799025 0.74999363 0.00000615 0.07798954 0.49986264 0.25002351 0.07800485 0.99996762 0.00001579 0.07798038 0.33256018 0.33306410 0.15613753 0.08414767 0.58204654 0.15633850 0.08442126 0.33346552 0.15664311 0.83357386 0.58289069 0.15572197 0.58405853 0.08293119 0.15549003 0.58398149 0.83278128 0.15563517 0.33390984 0.08236363 0.15563705 0.83399725 0.83289458 0.15545584 0.58385965 0.58251041 0.15575159 0.58450294 0.33213580 0.15527164 0.33376621 0.58325131 0.15549968 0.83414942 0.33254459 0.15548501 0.33363874 0.83276271 0.15568136 0.08345303 0.08302939 0.15546552 0.08323943 0.83319544 0.15537451 0.83383597 0.08274068 0.15584762 0.41992518 0.41513156 0.23339544 0.41963602 0.16301183 0.23453251 0.16778752 0.41467602 0.23697818 0.66813483 0.16505527 0.23522880 0.16764116 0.66746661 0.23445570 0.91751872 0.91559226 0.23499027 0.91575923 0.66706842 0.23475174 0.66788425 0.91523665 0.23489653 0.16790043 0.16312754 0.23463100 0.91550790 0.41562984 0.23476597 0.91751310 0.16531676 0.23498131 0.66796102 0.41534124 0.23505882 0.41800263 0.91467779 0.23493741 0.41789852 0.66560433 0.23535493 0.16764803 0.91528172 0.23487021 0.66716934 0.66559270 0.23502399 0.47534794 0.35284125 0.33055329 0.39654963 0.50969728 0.31832712 0.25186897 0.43143740 0.32317820 0.08597336 0.51164992 0.32081853 0.39086769 0.44070699 0.33803087 0.16901779 0.42234577 0.31383951 0.53207847 0.46516433 0.40399730 0.28385304 0.59444400 0.43024941 0.39946969 0.47338126 0.41027717 position of ions in cartesian coordinates (Angst): 11.08650446 6.40105046 29.04907480 9.70075732 8.80122588 29.04902774 8.31501140 6.40105641 29.04907015 6.92901215 8.80139257 29.04844989 12.47234080 4.00047954 29.04932494 11.08627713 1.60007234 29.04851613 9.70074834 4.00048463 29.04851816 2.77131146 1.60016874 29.04927468 15.24416502 8.80170529 29.04859195 13.85826028 6.40117528 29.04923256 12.47250416 8.80138757 29.04857888 5.54320475 6.40115118 29.04918230 8.31521407 1.60003134 29.04852019 6.92921498 4.00051814 29.04918549 5.54331096 1.60004123 29.04926335 4.15725672 4.00056404 29.04894988 12.47236413 7.20055902 2.26598775 11.08687177 4.80074672 2.26586283 9.70078975 7.20084793 2.26678204 2.77223322 4.79987884 2.26815157 11.08628272 9.60126407 2.26591744 4.15693509 2.40103054 2.26784914 8.31523192 9.60141520 2.26568444 1.38709719 2.40097351 2.26709261 8.31501157 4.80084744 2.26559758 6.92926642 7.20098062 2.26571814 5.54225815 4.80007222 2.26726083 4.15724973 7.19972954 2.26628263 9.70114088 2.39978061 2.26580472 8.31513846 0.00005905 2.26578409 6.92791992 2.40060999 2.26622889 11.08662853 0.00015161 2.26551797 5.53338564 3.19792729 4.53617154 4.15948269 5.58854141 4.54201020 2.78451950 3.20178154 4.55085986 12.47297541 5.59664655 4.52409852 6.93512341 0.79626689 4.51736011 11.09102575 7.99598031 4.52157677 4.15860367 0.79081744 4.52163139 13.86355355 7.99706816 4.51636680 9.70231087 5.59299528 4.52495905 8.32150384 3.18901419 4.51101535 6.93365706 5.60010906 4.51764046 11.09157550 3.19293920 4.51721426 8.31539778 7.99580201 4.52291870 1.38550467 0.79720976 4.51664803 5.54164449 7.99995688 4.51400397 9.70332483 0.79443770 4.52774896 6.95692952 3.98590105 6.78070002 5.55611051 1.56516412 6.81373464 4.15897923 3.98152717 6.88478725 8.32251967 1.58478429 6.83396355 5.55868855 6.40870538 6.81150313 15.24797819 8.79109300 6.82703367 13.85079142 6.40488214 6.82010380 12.47833448 8.78767860 6.82431030 2.76578464 1.56627512 6.81659602 12.45416776 3.99068530 6.82051722 11.08880117 1.58729499 6.82677337 9.70804042 3.98791430 6.82902522 9.70482394 8.78231268 6.82549796 8.32294341 6.39082463 6.83762793 6.93251538 8.78811134 6.82354564 11.08651960 6.39071296 6.82801332 7.22609290 3.38781833 9.60336971 7.22198747 4.89387731 9.24817001 5.18409773 4.14246218 9.38910558 3.78948379 4.91262566 9.32055148 6.77654815 4.23146449 9.82061143 4.21513599 4.05516855 9.11779412 8.47771598 4.46629254 11.73709521 6.44232085 5.70757608 12.49978227 7.05304584 4.54518770 11.91954056 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4764 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4223282E+04 (-0.2538740E+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] -14405.988533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004246 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793582 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400429.16536418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45376689 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00076239 eigenvalues EBANDS = 2457.61199321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.28150975 eV energy without entropy = 4223.28074736 energy(sigma->0) = 4223.28125562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327606E+04 (-0.3930461E+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] -14405.988533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004246 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793582 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400429.16536418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45376689 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00171792 eigenvalues EBANDS = -1869.99166837 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.32463214 eV energy without entropy = -104.32291422 energy(sigma->0) = -104.32405950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3218461E+03 (-0.3013455E+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] -14405.988533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004246 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793582 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400429.16536418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45376689 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01388056 eigenvalues EBANDS = -2191.85332041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.17068571 eV energy without entropy = -426.18456626 energy(sigma->0) = -426.17531256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8451658E+01 (-0.8332442E+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] -14405.988533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004246 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793582 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400429.16536418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45376689 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01164306 eigenvalues EBANDS = -2200.30274081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.62234360 eV energy without entropy = -434.63398666 energy(sigma->0) = -434.62622462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2896978E+00 (-0.2889349E+00) number of electron 674.0000014 magnetization 69.8477703 augmentation part 188.5699756 magnetization 54.0527113 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem Tr[quadrupol] -14405.988533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10168E+02 rms(broyden)= 0.10167E+02 rms(prec ) = 0.10236E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64793582 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400429.16536418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45376689 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01155291 eigenvalues EBANDS = -2200.59234845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91204138 eV energy without entropy = -434.92359429 energy(sigma->0) = -434.91589235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.5171392E+02 (-0.1081439E+02) number of electron 674.0000015 magnetization 66.7931398 augmentation part 199.0331156 magnetization 49.3957328 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.561751 electrons x Angstroem Tr[quadrupol] -14394.024893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009232 eV added-field ion interaction 10.174764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70616E+01 rms(broyden)= 0.70612E+01 rms(prec ) = 0.74494E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9716 0.9716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.81771378 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399640.85401096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.81762566 PAW double counting = 52247.02838788 -50538.88119381 entropy T*S EENTRO = 0.00520652 eigenvalues EBANDS = -2864.01234614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19812515 eV energy without entropy = -383.20333167 energy(sigma->0) = -383.19986065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11068 total energy-change (2. order) :-0.3621697E+03 (-0.3796958E+02) number of electron 674.0000013 magnetization 65.1286225 augmentation part 183.1592203 magnetization 45.6657729 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.852619 electrons x Angstroem Tr[quadrupol] -14411.263890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.002071 eV added-field ion interaction -123.467961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14053E+02 rms(broyden)= 0.14053E+02 rms(prec ) = 0.18520E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6709 1.1592 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1229.18214989 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400456.20301301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.40556847 PAW double counting = 56825.07220749 -55155.88436436 entropy T*S EENTRO = 0.00139259 eigenvalues EBANDS = -2225.82227937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -745.36784639 eV energy without entropy = -745.36923898 energy(sigma->0) = -745.36831059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10144 total energy-change (2. order) : 0.2386710E+03 (-0.1184308E+02) number of electron 674.0000015 magnetization 62.6194970 augmentation part 196.7687046 magnetization 50.3012769 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 2.964513 electrons x Angstroem Tr[quadrupol] -14408.462003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.257101 eV added-field ion interaction 80.229828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92040E+01 rms(broyden)= 0.92036E+01 rms(prec ) = 0.10609E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6676 1.4840 0.3556 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.62490868 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400106.59240683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.76082935 PAW double counting = 58991.38883728 -57348.52499856 entropy T*S EENTRO = -0.01020855 eigenvalues EBANDS = -2515.22429667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.69684340 eV energy without entropy = -506.68663485 energy(sigma->0) = -506.69344055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) : 0.1033807E+03 (-0.6719514E+01) number of electron 674.0000015 magnetization 60.5201357 augmentation part 201.5934304 magnetization 47.8456639 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.491251 electrons x Angstroem Tr[quadrupol] -14386.502297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007060 eV added-field ion interaction 8.897828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51204E+01 rms(broyden)= 0.51202E+01 rms(prec ) = 0.63981E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 1.7434 0.5102 0.4712 0.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.54294991 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399483.43994136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.02505877 PAW double counting = 61469.00929112 -59852.30087946 entropy T*S EENTRO = 0.01889546 eigenvalues EBANDS = -2942.05204451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.31617816 eV energy without entropy = -403.33507362 energy(sigma->0) = -403.32247665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.1068024E+02 (-0.4084705E+01) number of electron 674.0000015 magnetization 58.9343713 augmentation part 200.3420546 magnetization 44.0547617 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.451029 electrons x Angstroem Tr[quadrupol] -14402.799031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.061596 eV added-field ion interaction -34.940480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44933E+01 rms(broyden)= 0.44929E+01 rms(prec ) = 0.63312E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6892 1.9052 0.6456 0.3812 0.3812 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.65010633 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399913.87375100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.18029764 PAW double counting = 61770.11794765 -60144.98337898 entropy T*S EENTRO = -0.02343382 eigenvalues EBANDS = -2466.58422010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.63594036 eV energy without entropy = -392.61250654 energy(sigma->0) = -392.62812909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10293 total energy-change (2. order) : 0.2594873E+01 (-0.2328674E+01) number of electron 674.0000016 magnetization 56.6687545 augmentation part 200.2288973 magnetization 41.2016963 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.316012 electrons x Angstroem Tr[quadrupol] -14413.628044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002921 eV added-field ion interaction 10.438064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45782E+01 rms(broyden)= 0.45778E+01 rms(prec ) = 0.60130E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7006 2.2576 0.7877 0.4186 0.4186 0.1385 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.08732446 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400150.96963235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97336409 PAW double counting = 62211.94673941 -60587.27262268 entropy T*S EENTRO = -0.01188581 eigenvalues EBANDS = -2274.67484599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.04106694 eV energy without entropy = -390.02918114 energy(sigma->0) = -390.03710501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9948 total energy-change (2. order) : 0.1240917E+02 (-0.6818125E+00) number of electron 674.0000015 magnetization 56.0364651 augmentation part 200.3395789 magnetization 41.3099998 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.734094 electrons x Angstroem Tr[quadrupol] -14408.201502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015765 eV added-field ion interaction 28.628105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29572E+01 rms(broyden)= 0.29571E+01 rms(prec ) = 0.36629E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6503 2.0633 0.7086 0.7086 0.3602 0.3602 0.1360 0.2153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.26452199 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400040.11676188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.32947527 PAW double counting = 63169.47297920 -61555.07912861 entropy T*S EENTRO = 0.00157512 eigenvalues EBANDS = -2379.38504854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.63189554 eV energy without entropy = -377.63347066 energy(sigma->0) = -377.63242058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10100 total energy-change (2. order) : 0.2629858E+01 (-0.2827813E+00) number of electron 674.0000015 magnetization 55.4232826 augmentation part 200.8451754 magnetization 39.6729101 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.780658 electrons x Angstroem Tr[quadrupol] -14404.163447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017829 eV added-field ion interaction 21.127261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24919E+01 rms(broyden)= 0.24919E+01 rms(prec ) = 0.32033E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5993 2.0526 0.6661 0.6661 0.4003 0.4003 0.2868 0.1370 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.76161387 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399946.29912339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07235383 PAW double counting = 62742.01744629 -61124.19666535 entropy T*S EENTRO = -0.00464493 eigenvalues EBANDS = -2467.23350977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.00203753 eV energy without entropy = -374.99739260 energy(sigma->0) = -375.00048922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10225 total energy-change (2. order) : 0.7140904E+00 (-0.1356873E+00) number of electron 674.0000015 magnetization 54.2517053 augmentation part 200.9619411 magnetization 38.4742852 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.756706 electrons x Angstroem Tr[quadrupol] -14401.278884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016751 eV added-field ion interaction 20.479041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16027E+01 rms(broyden)= 0.16026E+01 rms(prec ) = 0.19251E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5799 2.1008 0.6340 0.6340 0.5444 0.3734 0.3734 0.1364 0.2111 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.11447163 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399881.96826566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.93049240 PAW double counting = 62663.00792206 -61044.49027732 entropy T*S EENTRO = -0.01093606 eigenvalues EBANDS = -2528.75184606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.28794710 eV energy without entropy = -374.27701104 energy(sigma->0) = -374.28430174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10383 total energy-change (2. order) :-0.2489876E+01 (-0.1082472E+00) number of electron 674.0000015 magnetization 52.0511105 augmentation part 201.0018565 magnetization 36.2449181 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.740383 electrons x Angstroem Tr[quadrupol] -14398.502764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016037 eV added-field ion interaction 26.664327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11415E+01 rms(broyden)= 0.11414E+01 rms(prec ) = 0.11990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6171 2.1328 0.7725 0.7725 0.6007 0.6007 0.3751 0.3751 0.1365 0.1932 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.30047220 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399822.74303127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.91917106 PAW double counting = 62829.56181949 -61212.77264819 entropy T*S EENTRO = -0.00686122 eigenvalues EBANDS = -2591.91723674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.77782274 eV energy without entropy = -376.77096152 energy(sigma->0) = -376.77553567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.6507189E+01 (-0.1274505E+00) number of electron 674.0000015 magnetization 49.8454020 augmentation part 200.8553000 magnetization 35.1283401 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.765367 electrons x Angstroem Tr[quadrupol] -14396.900352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017137 eV added-field ion interaction 22.997015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16818E+01 rms(broyden)= 0.16818E+01 rms(prec ) = 0.20586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6332 1.9570 0.9481 0.9481 0.7599 0.7599 0.3594 0.3594 0.3340 0.1365 0.2158 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.63205941 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399816.53965255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.41699962 PAW double counting = 62909.86261856 -61293.35406693 entropy T*S EENTRO = -0.02277821 eigenvalues EBANDS = -2597.16068403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28501221 eV energy without entropy = -383.26223400 energy(sigma->0) = -383.27741947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10774 total energy-change (2. order) :-0.2596347E+01 (-0.1202477E+00) number of electron 674.0000015 magnetization 47.7256890 augmentation part 200.5268327 magnetization 32.4029186 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.608008 electrons x Angstroem Tr[quadrupol] -14398.482623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010815 eV added-field ion interaction 20.082906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13841E+01 rms(broyden)= 0.13841E+01 rms(prec ) = 0.17714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6546 1.7203 1.7203 0.8729 0.7249 0.7249 0.6037 0.3616 0.3616 0.1365 0.2394 0.2018 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.72427349 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399874.62092638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16076045 PAW double counting = 62729.20503336 -61109.65561413 entropy T*S EENTRO = -0.01002600 eigenvalues EBANDS = -2540.56535162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.88135892 eV energy without entropy = -385.87133292 energy(sigma->0) = -385.87801692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10902 total energy-change (2. order) :-0.3249212E+01 (-0.1099419E+00) number of electron 674.0000015 magnetization 44.4403438 augmentation part 200.2670969 magnetization 29.5033124 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.539908 electrons x Angstroem Tr[quadrupol] -14400.109514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008528 eV added-field ion interaction 14.611743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10106E+01 rms(broyden)= 0.10106E+01 rms(prec ) = 0.12666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6900 2.0307 2.0307 1.0136 0.7035 0.7035 0.6774 0.3670 0.3670 0.3229 0.1365 0.2295 0.2049 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.25539675 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399923.85647447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.62786627 PAW double counting = 62671.24274100 -61050.34000456 entropy T*S EENTRO = -0.01070082 eigenvalues EBANDS = -2487.92988730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.13057122 eV energy without entropy = -389.11987040 energy(sigma->0) = -389.12700428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.4897638E+01 (-0.1496530E+00) number of electron 674.0000015 magnetization 41.7861068 augmentation part 200.2415310 magnetization 27.9091965 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.569548 electrons x Angstroem Tr[quadrupol] -14400.644396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009490 eV added-field ion interaction 15.413926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75418E+00 rms(broyden)= 0.75417E+00 rms(prec ) = 0.89482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7042 2.1536 2.1536 1.0677 0.7331 0.7331 0.7544 0.3725 0.3725 0.4301 0.3341 0.1365 0.2298 0.2035 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.05661831 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399934.44374710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.06738587 PAW double counting = 62653.97374287 -61033.10803217 entropy T*S EENTRO = -0.01145267 eigenvalues EBANDS = -2479.44321639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.02820936 eV energy without entropy = -394.01675669 energy(sigma->0) = -394.02439181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10930 total energy-change (2. order) :-0.3059764E+01 (-0.7539048E-01) number of electron 674.0000015 magnetization 38.5452075 augmentation part 200.3771014 magnetization 25.6814343 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.637392 electrons x Angstroem Tr[quadrupol] -14400.351886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011885 eV added-field ion interaction 24.856932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75827E+00 rms(broyden)= 0.75827E+00 rms(prec ) = 0.89695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7136 2.5433 1.9556 0.9804 0.9804 0.7836 0.7836 0.4474 0.4474 0.3662 0.3662 0.3007 0.1365 0.2243 0.2042 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.49722876 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399912.56714773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.89934609 PAW double counting = 62640.13671187 -61019.84398763 entropy T*S EENTRO = -0.01619634 eigenvalues EBANDS = -2511.07441984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.08797291 eV energy without entropy = -397.07177656 energy(sigma->0) = -397.08257413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11537 total energy-change (2. order) :-0.2733922E+01 (-0.9845285E-01) number of electron 674.0000015 magnetization 35.7680113 augmentation part 200.4749815 magnetization 24.2212060 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.677414 electrons x Angstroem Tr[quadrupol] -14400.283348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013425 eV added-field ion interaction 32.481110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79404E+00 rms(broyden)= 0.79403E+00 rms(prec ) = 0.94217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7305 2.7856 2.0290 1.0034 1.0034 0.8006 0.8006 0.5992 0.5992 0.3661 0.3661 0.3367 0.1365 0.1842 0.2437 0.2307 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.11986733 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399895.40895013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.18992874 PAW double counting = 62599.85391540 -60979.81470614 entropy T*S EENTRO = -0.01350377 eigenvalues EBANDS = -2536.62893798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.82189464 eV energy without entropy = -399.80839088 energy(sigma->0) = -399.81739339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11360 total energy-change (2. order) :-0.2096027E+01 (-0.6934935E-01) number of electron 674.0000015 magnetization 31.2445443 augmentation part 200.4084038 magnetization 20.7408283 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.670825 electrons x Angstroem Tr[quadrupol] -14400.357603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013165 eV added-field ion interaction 30.163720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77689E+00 rms(broyden)= 0.77689E+00 rms(prec ) = 0.92496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8128 3.6910 2.2316 1.3248 1.3248 0.7289 0.7289 0.7057 0.7057 0.3681 0.3681 0.3971 0.1365 0.2919 0.2301 0.1838 0.2016 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.80273718 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399897.66009825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.85213769 PAW double counting = 62547.33791301 -60927.01672835 entropy T*S EENTRO = -0.01467652 eigenvalues EBANDS = -2533.09969783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.91792115 eV energy without entropy = -401.90324463 energy(sigma->0) = -401.91302898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12311 total energy-change (2. order) :-0.3237439E+01 (-0.1362572E+00) number of electron 674.0000015 magnetization 27.6150313 augmentation part 200.1914679 magnetization 18.9909434 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.570913 electrons x Angstroem Tr[quadrupol] -14401.436368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009535 eV added-field ion interaction 25.671158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75930E+00 rms(broyden)= 0.75929E+00 rms(prec ) = 0.91494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 4.6149 2.3254 1.4483 1.4483 0.7311 0.7311 0.7333 0.7333 0.3681 0.3681 0.4420 0.3127 0.3127 0.1365 0.2252 0.2041 0.1842 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.31380405 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399923.11406005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.63138283 PAW double counting = 62441.69607145 -60820.48825310 entropy T*S EENTRO = -0.02676898 eigenvalues EBANDS = -2505.04802825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.15536013 eV energy without entropy = -405.12859115 energy(sigma->0) = -405.14643714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11906 total energy-change (2. order) :-0.2092053E+01 (-0.7455461E-01) number of electron 674.0000015 magnetization 25.4581464 augmentation part 200.0502802 magnetization 18.5896514 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.446912 electrons x Angstroem Tr[quadrupol] -14402.960711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005843 eV added-field ion interaction 20.095440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69500E+00 rms(broyden)= 0.69499E+00 rms(prec ) = 0.81227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8312 4.7303 2.3503 1.4661 1.4661 0.7316 0.7316 0.7392 0.7392 0.3681 0.3681 0.4331 0.3094 0.3094 0.1365 0.2238 0.2045 0.1845 0.1911 0.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.74177933 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399951.55430328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.01325908 PAW double counting = 62358.02390624 -60736.30454166 entropy T*S EENTRO = -0.02470895 eigenvalues EBANDS = -2472.02329577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.24741309 eV energy without entropy = -407.22270414 energy(sigma->0) = -407.23917677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11146 total energy-change (2. order) :-0.1052238E+01 (-0.2344035E-01) number of electron 674.0000015 magnetization 25.1831211 augmentation part 199.9968001 magnetization 19.2972129 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.366486 electrons x Angstroem Tr[quadrupol] -14403.926885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003929 eV added-field ion interaction 16.479081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62606E+00 rms(broyden)= 0.62606E+00 rms(prec ) = 0.71270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7974 4.7208 2.3462 1.4638 1.4638 0.7320 0.7320 0.7391 0.7391 0.3680 0.3680 0.4362 0.3129 0.3129 0.1365 0.2229 0.2053 0.1849 0.1934 0.1638 0.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.12733318 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399966.95359544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.13501459 PAW double counting = 62309.05039904 -60687.08854783 entropy T*S EENTRO = -0.02279061 eigenvalues EBANDS = -2453.42795625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.29965141 eV energy without entropy = -408.27686080 energy(sigma->0) = -408.29205454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.1390245E+00 (-0.2054207E-02) number of electron 674.0000015 magnetization 24.5745388 augmentation part 199.9930409 magnetization 18.8187586 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.356048 electrons x Angstroem Tr[quadrupol] -14404.046180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003709 eV added-field ion interaction 16.009749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62149E+00 rms(broyden)= 0.62149E+00 rms(prec ) = 0.70654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7880 4.7499 2.3513 1.4665 1.4665 0.7312 0.7312 0.7386 0.7386 0.3105 0.3105 0.3680 0.3680 0.4423 0.3166 0.3166 0.1365 0.2217 0.2121 0.2021 0.1830 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.65822274 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399968.49507192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.01712402 PAW double counting = 62304.17269258 -60682.19455842 entropy T*S EENTRO = -0.02219754 eigenvalues EBANDS = -2451.45537927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.43867590 eV energy without entropy = -408.41647836 energy(sigma->0) = -408.43127672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.2810281E+00 (-0.1606548E-02) number of electron 674.0000015 magnetization 24.1453451 augmentation part 199.9840706 magnetization 18.6931135 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.337724 electrons x Angstroem Tr[quadrupol] -14404.267504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003337 eV added-field ion interaction 15.185808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62276E+00 rms(broyden)= 0.62276E+00 rms(prec ) = 0.70472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7554 4.7412 2.3498 1.4655 1.4655 0.7312 0.7312 0.7389 0.7389 0.3681 0.3681 0.4400 0.2629 0.2629 0.3154 0.3154 0.1365 0.2223 0.2111 0.2021 0.1831 0.1864 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.83465308 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399971.04576740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.77000816 PAW double counting = 62294.13443506 -60672.13091211 entropy T*S EENTRO = -0.02098040 eigenvalues EBANDS = -2448.14163231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.71970401 eV energy without entropy = -408.69872362 energy(sigma->0) = -408.71271055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10472 total energy-change (2. order) :-0.1355977E+00 (-0.7629568E-03) number of electron 674.0000015 magnetization 26.0355308 augmentation part 199.9817570 magnetization 20.7973004 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.327382 electrons x Angstroem Tr[quadrupol] -14404.397217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003136 eV added-field ion interaction 14.720759 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62450E+00 rms(broyden)= 0.62450E+00 rms(prec ) = 0.70573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8446 4.6278 2.2647 2.3108 1.4405 1.4405 0.7386 0.7386 0.7434 0.7434 0.6046 0.6046 0.3680 0.3680 0.4392 0.3434 0.3030 0.1365 0.2359 0.2293 0.2036 0.1839 0.1886 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.36980552 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399972.24539533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.64834278 PAW double counting = 62287.67110411 -60665.66029604 entropy T*S EENTRO = -0.01989485 eigenvalues EBANDS = -2446.49945983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85530173 eV energy without entropy = -408.83540688 energy(sigma->0) = -408.84867011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12340 total energy-change (2. order) : 0.7132881E+00 (-0.5530305E-02) number of electron 674.0000015 magnetization 28.1447545 augmentation part 200.0041364 magnetization 21.8637585 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.370035 electrons x Angstroem Tr[quadrupol] -14403.917012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004006 eV added-field ion interaction 16.638640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58967E+00 rms(broyden)= 0.58966E+00 rms(prec ) = 0.66307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 4.8233 4.0598 2.3339 1.4451 1.4451 0.7559 0.7559 0.8000 0.8000 0.7446 0.7446 0.3678 0.3678 0.4742 0.3963 0.3657 0.1365 0.2942 0.2470 0.2267 0.2037 0.1840 0.1887 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.28681589 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399968.18434470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.31614838 PAW double counting = 62310.76084886 -60688.76852847 entropy T*S EENTRO = -0.02478844 eigenvalues EBANDS = -2452.40865703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.14201359 eV energy without entropy = -408.11722515 energy(sigma->0) = -408.13375078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14219 total energy-change (2. order) :-0.6235338E-01 (-0.7055763E-02) number of electron 674.0000015 magnetization 31.4799853 augmentation part 200.0174171 magnetization 23.9560239 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.394464 electrons x Angstroem Tr[quadrupol] -14403.722241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004552 eV added-field ion interaction 17.737120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53853E+00 rms(broyden)= 0.53852E+00 rms(prec ) = 0.58144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0574 6.9184 5.1759 2.4136 1.4654 1.4654 1.0121 1.0121 0.7445 0.7445 0.7415 0.7415 0.4877 0.4877 0.3678 0.3678 0.3736 0.1365 0.2935 0.2764 0.2379 0.2271 0.2037 0.1840 0.1886 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.38474968 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399970.17134731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.38026623 PAW double counting = 62312.29301302 -60690.19209704 entropy T*S EENTRO = -0.02364206 eigenvalues EBANDS = -2451.75580139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.20436697 eV energy without entropy = -408.18072491 energy(sigma->0) = -408.19648628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15552 total energy-change (2. order) :-0.5484946E+00 (-0.1827455E-01) number of electron 674.0000015 magnetization 35.5981551 augmentation part 200.0039405 magnetization 26.4698343 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.410996 electrons x Angstroem Tr[quadrupol] -14404.382234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004942 eV added-field ion interaction 33.195500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55227E+00 rms(broyden)= 0.55226E+00 rms(prec ) = 0.57020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 8.7604 5.1774 2.4665 1.4748 1.4748 1.0701 1.0701 0.7438 0.7438 0.7360 0.7360 0.3678 0.3678 0.4915 0.4624 0.3931 0.2968 0.2968 0.1365 0.2373 0.2275 0.2038 0.1840 0.1892 0.1932 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.84274050 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399975.79099831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.28661154 PAW double counting = 62304.34867786 -60682.03677097 entropy T*S EENTRO = -0.01199993 eigenvalues EBANDS = -2462.27161414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75286153 eV energy without entropy = -408.74086160 energy(sigma->0) = -408.74886155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14761 total energy-change (2. order) : 0.3704587E+00 (-0.1065895E-01) number of electron 674.0000015 magnetization 25.3144480 augmentation part 199.9844604 magnetization 15.1406307 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.468143 electrons x Angstroem Tr[quadrupol] -14404.290867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006411 eV added-field ion interaction 46.191723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66680E+00 rms(broyden)= 0.66679E+00 rms(prec ) = 0.67392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 6.2173 3.3157 2.2938 1.4559 1.4917 1.4917 0.9717 0.9717 0.7447 0.7447 0.7495 0.7495 0.5385 0.5385 0.3678 0.3678 0.3763 0.3014 0.3014 0.1365 0.2434 0.2269 0.2038 0.1840 0.1886 0.2007 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.83749361 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399970.57928309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.02651241 PAW double counting = 62324.07270172 -60701.68657387 entropy T*S EENTRO = -0.00811263 eigenvalues EBANDS = -2480.92563288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.38240281 eV energy without entropy = -408.37429017 energy(sigma->0) = -408.37969860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16506 total energy-change (2. order) :-0.2528728E+01 (-0.5715432E-01) number of electron 674.0000015 magnetization 15.9532534 augmentation part 199.9624505 magnetization 9.3990014 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.276266 electrons x Angstroem Tr[quadrupol] -14405.929186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002233 eV added-field ion interaction 18.192225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54289E+00 rms(broyden)= 0.54287E+00 rms(prec ) = 0.55422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0293 7.7812 3.0032 3.0032 2.1989 1.5393 1.5393 1.0077 1.0077 0.7443 0.7443 0.7330 0.7330 0.5738 0.5738 0.3678 0.3678 0.4137 0.3675 0.1365 0.2965 0.2853 0.2436 0.2270 0.2037 0.1840 0.1883 0.1898 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.84217378 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400001.03185238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.12211138 PAW double counting = 62238.45258197 -60616.02560310 entropy T*S EENTRO = -0.02775960 eigenvalues EBANDS = -2422.12327511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91113114 eV energy without entropy = -410.88337155 energy(sigma->0) = -410.90187795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16634 total energy-change (2. order) :-0.1473264E+01 (-0.4938777E-01) number of electron 674.0000015 magnetization 4.0391041 augmentation part 199.8886430 magnetization 1.4322428 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.110256 electrons x Angstroem Tr[quadrupol] -14408.253011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000356 eV added-field ion interaction 4.957675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56741E+00 rms(broyden)= 0.56738E+00 rms(prec ) = 0.60534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 10.5660 3.4488 3.4488 2.1789 1.5586 1.5586 1.0201 1.0201 0.7440 0.7440 0.6914 0.6914 0.6196 0.6196 0.4765 0.3678 0.3678 0.3756 0.1365 0.3092 0.2944 0.2511 0.2429 0.2269 0.2037 0.1669 0.1840 0.1889 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.60950153 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400030.69206869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.69119479 PAW double counting = 62181.53164303 -60559.19659606 entropy T*S EENTRO = 0.00081914 eigenvalues EBANDS = -2379.20938108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.38439544 eV energy without entropy = -412.38521457 energy(sigma->0) = -412.38466848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16618 total energy-change (2. order) :-0.9947509E+00 (-0.4536969E-01) number of electron 674.0000015 magnetization 0.1946154 augmentation part 199.9043868 magnetization -0.3872226 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.087804 electrons x Angstroem Tr[quadrupol] -14411.139964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000226 eV added-field ion interaction -3.424179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48089E+00 rms(broyden)= 0.48088E+00 rms(prec ) = 0.54899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 12.3184 3.2961 3.2961 2.1362 1.5686 1.5686 0.7440 0.7440 0.8715 0.8715 0.8325 0.8325 0.6767 0.4795 0.4795 0.3678 0.3678 0.3495 0.3495 0.3415 0.1365 0.3105 0.2755 0.2426 0.2269 0.2037 0.1668 0.1840 0.1887 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22777705 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400057.09865377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.71893774 PAW double counting = 62099.67558160 -60477.35065858 entropy T*S EENTRO = 0.00959318 eigenvalues EBANDS = -2344.44221548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.37914636 eV energy without entropy = -413.38873953 energy(sigma->0) = -413.38234408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14724 total energy-change (2. order) :-0.3873309E+00 (-0.1072490E-01) number of electron 674.0000015 magnetization 1.4062442 augmentation part 199.9682295 magnetization 1.7514762 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.172663 electrons x Angstroem Tr[quadrupol] -14412.010431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000872 eV added-field ion interaction -6.218322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53168E+00 rms(broyden)= 0.53168E+00 rms(prec ) = 0.60269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1369 12.3974 3.1652 3.1652 2.0684 1.6094 1.6094 0.9507 0.9507 0.7457 0.7457 0.8396 0.8396 0.6804 0.5187 0.5187 0.4763 0.4763 0.3678 0.3678 0.3754 0.1365 0.2980 0.2980 0.2431 0.2431 0.2268 0.2037 0.1668 0.1840 0.1887 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.43298804 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400056.98096315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32711245 PAW double counting = 62087.53977969 -60465.50381469 entropy T*S EENTRO = 0.00527207 eigenvalues EBANDS = -2341.46734359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.76647727 eV energy without entropy = -413.77174934 energy(sigma->0) = -413.76823463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12218 total energy-change (2. order) : 0.1153896E-02 (-0.2610337E-02) number of electron 674.0000015 magnetization 3.8170760 augmentation part 199.9772540 magnetization 4.0165947 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.173797 electrons x Angstroem Tr[quadrupol] -14411.654777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000884 eV added-field ion interaction -6.259152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44767E+00 rms(broyden)= 0.44767E+00 rms(prec ) = 0.51541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 13.3608 3.2123 3.2123 1.8422 1.8422 1.7811 1.2479 1.2479 0.7449 0.7449 0.8941 0.8941 0.5814 0.5814 0.6156 0.6156 0.3678 0.3678 0.4657 0.3797 0.1365 0.3134 0.2973 0.2642 0.2429 0.2270 0.2037 0.1668 0.2011 0.1840 0.1884 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.39214649 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400047.79520834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25964911 PAW double counting = 62131.44301492 -60509.75650397 entropy T*S EENTRO = 0.00645906 eigenvalues EBANDS = -2350.19537256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.76532338 eV energy without entropy = -413.77178243 energy(sigma->0) = -413.76747640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14551 total energy-change (2. order) :-0.9844352E+00 (-0.8203308E-02) number of electron 674.0000015 magnetization 2.6265793 augmentation part 199.9845725 magnetization 2.3262002 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.178100 electrons x Angstroem Tr[quadrupol] -14410.848004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000928 eV added-field ion interaction -5.351375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31353E+00 rms(broyden)= 0.31353E+00 rms(prec ) = 0.35649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2562 16.4763 3.1521 3.1521 2.1707 2.1707 1.3191 1.3191 1.3099 0.9783 0.9783 0.7447 0.7447 0.5789 0.5789 0.6004 0.6004 0.5258 0.3678 0.3678 0.3799 0.3799 0.1365 0.2982 0.2982 0.2497 0.2455 0.2269 0.2037 0.1840 0.1889 0.1866 0.1668 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.29987860 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400027.07144122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08935201 PAW double counting = 62217.76705093 -60596.75546554 entropy T*S EENTRO = 0.00688506 eigenvalues EBANDS = -2370.96651038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74975862 eV energy without entropy = -414.75664368 energy(sigma->0) = -414.75205364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13732 total energy-change (2. order) :-0.7108166E+00 (-0.5693518E-02) number of electron 674.0000015 magnetization 1.0203674 augmentation part 200.0296548 magnetization 0.9188481 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.205576 electrons x Angstroem Tr[quadrupol] -14410.843752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001236 eV added-field ion interaction -5.563599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24724E+00 rms(broyden)= 0.24724E+00 rms(prec ) = 0.28022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 19.0091 3.0042 3.0042 2.2447 2.2447 1.3803 1.3803 1.2687 0.9884 0.9884 0.7443 0.7443 0.6622 0.6622 0.5999 0.5999 0.6058 0.3678 0.3678 0.4295 0.3898 0.1365 0.3241 0.2968 0.2841 0.2420 0.2420 0.2269 0.2037 0.1840 0.1888 0.1867 0.1668 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.08734689 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400012.14122920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.17069057 PAW double counting = 62238.57344981 -60617.97827303 entropy T*S EENTRO = 0.00493207 eigenvalues EBANDS = -2385.05798422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46057519 eV energy without entropy = -415.46550726 energy(sigma->0) = -415.46221921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12229 total energy-change (2. order) :-0.1758924E+00 (-0.2402894E-02) number of electron 674.0000015 magnetization 0.8500317 augmentation part 200.0610144 magnetization 1.0361153 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.182610 electrons x Angstroem Tr[quadrupol] -14410.604306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000976 eV added-field ion interaction -10.390408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22243E+00 rms(broyden)= 0.22243E+00 rms(prec ) = 0.26398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 20.2364 2.9270 2.9270 2.2540 2.2540 1.4445 1.4445 1.3714 1.0670 1.0670 0.7445 0.7445 0.7318 0.7318 0.5712 0.5712 0.6097 0.3678 0.3678 0.4156 0.4156 0.3850 0.1365 0.3193 0.2960 0.2754 0.2269 0.2397 0.2397 0.2037 0.1840 0.1887 0.1867 0.1668 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.26079798 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -400000.03600783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.85877435 PAW double counting = 62219.84939432 -60599.29762351 entropy T*S EENTRO = 0.00620255 eigenvalues EBANDS = -2392.15849732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63646754 eV energy without entropy = -415.64267009 energy(sigma->0) = -415.63853506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11066 total energy-change (2. order) :-0.3102396E+00 (-0.1110493E-02) number of electron 674.0000015 magnetization 1.0755185 augmentation part 200.0732997 magnetization 1.2481120 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.144649 electrons x Angstroem Tr[quadrupol] -14410.200691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000612 eV added-field ion interaction -5.641020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19532E+00 rms(broyden)= 0.19532E+00 rms(prec ) = 0.23797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 20.8995 2.8859 2.8859 2.2860 2.2860 1.5833 1.4729 1.4729 1.0816 1.0816 0.7449 0.7449 0.7793 0.7793 0.5907 0.5907 0.5395 0.5395 0.5171 0.3678 0.3678 0.3807 0.3507 0.1365 0.2952 0.2952 0.2526 0.2429 0.2268 0.2302 0.2037 0.1840 0.1887 0.1867 0.1668 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.01054940 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399984.27903427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.45826003 PAW double counting = 62216.38329907 -60595.82429139 entropy T*S EENTRO = 0.00510290 eigenvalues EBANDS = -2412.58108478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94670714 eV energy without entropy = -415.95181003 energy(sigma->0) = -415.94840810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10988 total energy-change (2. order) :-0.2702091E+00 (-0.8861779E-03) number of electron 674.0000015 magnetization 1.0723482 augmentation part 200.0800285 magnetization 1.1736852 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.100783 electrons x Angstroem Tr[quadrupol] -14409.543468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction -3.028221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17894E+00 rms(broyden)= 0.17894E+00 rms(prec ) = 0.21907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 21.2677 2.8639 2.8639 2.3169 2.3169 1.8304 1.4666 1.4666 1.0595 1.0595 0.7451 0.7451 0.8259 0.8259 0.6147 0.6147 0.5774 0.5774 0.5144 0.3678 0.3678 0.3735 0.3735 0.1365 0.2991 0.2991 0.2675 0.2394 0.2394 0.2269 0.2037 0.1840 0.1885 0.1868 0.1930 0.1668 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.62366376 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399966.35913995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11041714 PAW double counting = 62223.14858193 -60602.60187905 entropy T*S EENTRO = 0.00408225 eigenvalues EBANDS = -2433.02313420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21691622 eV energy without entropy = -416.22099847 energy(sigma->0) = -416.21827697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11114 total energy-change (2. order) :-0.1339615E+00 (-0.7993532E-03) number of electron 674.0000015 magnetization 0.8340047 augmentation part 200.0888514 magnetization 0.9153451 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.053596 electrons x Angstroem Tr[quadrupol] -14408.795985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -2.889692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15404E+00 rms(broyden)= 0.15404E+00 rms(prec ) = 0.19063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 21.6140 2.8534 2.8534 2.3746 2.3746 2.2434 1.4490 1.4490 1.0084 1.0084 0.9595 0.9595 0.7448 0.7448 0.6120 0.6120 0.6189 0.6189 0.5470 0.3678 0.3678 0.4157 0.3834 0.3366 0.1365 0.2956 0.2956 0.2637 0.2269 0.2382 0.2382 0.2037 0.1840 0.1887 0.1867 0.1668 0.1711 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76240599 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399946.78276711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.89323416 PAW double counting = 62226.97745185 -60606.42520667 entropy T*S EENTRO = 0.00318233 eigenvalues EBANDS = -2452.65967023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35087776 eV energy without entropy = -416.35406009 energy(sigma->0) = -416.35193854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11728 total energy-change (2. order) :-0.9726957E-01 (-0.1132841E-02) number of electron 674.0000015 magnetization 0.9687922 augmentation part 200.1101073 magnetization 1.0728725 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.007883 electrons x Angstroem Tr[quadrupol] -14407.795537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.472060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12544E+00 rms(broyden)= 0.12544E+00 rms(prec ) = 0.15251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 21.7617 2.8614 2.8614 2.8743 2.2649 2.2649 1.4773 1.4773 1.0141 1.0141 1.0568 1.0568 0.7445 0.7445 0.6089 0.6089 0.6382 0.6382 0.5798 0.3678 0.3678 0.4479 0.3925 0.3925 0.3328 0.1365 0.2944 0.2944 0.2570 0.2416 0.2269 0.2336 0.2037 0.1840 0.1887 0.1867 0.1698 0.1668 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12423976 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399916.58678138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66870693 PAW double counting = 62230.87501948 -60610.32529407 entropy T*S EENTRO = 0.00294012 eigenvalues EBANDS = -2486.08747009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44814733 eV energy without entropy = -416.45108745 energy(sigma->0) = -416.44912737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11837 total energy-change (2. order) :-0.1003869E+00 (-0.1123947E-02) number of electron 674.0000015 magnetization 1.2739227 augmentation part 200.1396097 magnetization 1.3103240 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.077181 electrons x Angstroem Tr[quadrupol] -14406.466748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction 4.391547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79781E-01 rms(broyden)= 0.79778E-01 rms(prec ) = 0.90307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 21.7482 3.3989 2.8641 2.8641 2.1907 2.1907 1.5128 1.5128 1.1745 1.1745 1.0214 1.0214 0.7446 0.7446 0.6577 0.6577 0.6211 0.6211 0.5844 0.5844 0.4837 0.3678 0.3678 0.3886 0.3510 0.1365 0.3044 0.2935 0.2935 0.2576 0.2416 0.2269 0.2332 0.2037 0.1840 0.1887 0.1867 0.1698 0.1668 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.04355474 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399880.95142179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44033478 PAW double counting = 62240.69455722 -60620.19050925 entropy T*S EENTRO = 0.00263763 eigenvalues EBANDS = -2525.46817944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54853420 eV energy without entropy = -416.55117183 energy(sigma->0) = -416.54941341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) :-0.1545903E+00 (-0.8620340E-03) number of electron 674.0000015 magnetization 1.5209753 augmentation part 200.1622825 magnetization 1.4432056 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.152356 electrons x Angstroem Tr[quadrupol] -14405.202166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000679 eV added-field ion interaction 8.668998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55905E-01 rms(broyden)= 0.55902E-01 rms(prec ) = 0.58316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 21.6954 3.9002 2.8625 2.8625 2.1872 2.1872 1.5006 1.5006 1.5283 1.0255 1.0255 1.0333 0.7447 0.7447 0.7222 0.7222 0.6143 0.6143 0.6366 0.6366 0.4854 0.3678 0.3678 0.3979 0.3499 0.3499 0.1365 0.2993 0.2993 0.2819 0.2544 0.2422 0.2269 0.2333 0.2037 0.1840 0.1887 0.1867 0.1698 0.1668 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.32050123 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399849.07155650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19910114 PAW double counting = 62252.30331775 -60631.84801682 entropy T*S EENTRO = 0.00236081 eigenvalues EBANDS = -2561.48932398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70312447 eV energy without entropy = -416.70548528 energy(sigma->0) = -416.70391140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11555 total energy-change (2. order) :-0.7304080E-01 (-0.8102617E-03) number of electron 674.0000015 magnetization 1.4281566 augmentation part 200.1793345 magnetization 1.2408387 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.231755 electrons x Angstroem Tr[quadrupol] -14403.853573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001571 eV added-field ion interaction 11.803799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53436E-01 rms(broyden)= 0.53434E-01 rms(prec ) = 0.54564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 21.7278 4.2161 2.8623 2.8623 2.3395 2.1725 1.5455 1.4815 1.4815 1.0325 1.0325 0.9920 0.7447 0.7447 0.8870 0.8870 0.6096 0.6096 0.6271 0.6271 0.5005 0.5005 0.3678 0.3678 0.3769 0.3769 0.1365 0.3292 0.2937 0.2937 0.2692 0.2527 0.2421 0.2269 0.2330 0.2037 0.1840 0.1887 0.1867 0.1698 0.1668 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.45440919 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399817.85259143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05561003 PAW double counting = 62262.57477036 -60642.16154031 entropy T*S EENTRO = 0.00261132 eigenvalues EBANDS = -2595.72992635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77616527 eV energy without entropy = -416.77877659 energy(sigma->0) = -416.77703571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11043 total energy-change (2. order) :-0.3295413E-01 (-0.4593795E-03) number of electron 674.0000015 magnetization 0.9727844 augmentation part 200.1936053 magnetization 0.7613807 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.283868 electrons x Angstroem Tr[quadrupol] -14402.837320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002357 eV added-field ion interaction 12.764162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51802E-01 rms(broyden)= 0.51800E-01 rms(prec ) = 0.54277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 21.7066 5.4705 2.8642 2.8642 2.3945 2.3945 1.5348 1.5348 1.3251 1.3251 1.2987 0.9915 0.9915 0.7446 0.7446 0.8977 0.6475 0.6475 0.6134 0.6134 0.6071 0.5204 0.3678 0.3678 0.4321 0.3868 0.3493 0.1365 0.3037 0.2984 0.2984 0.2621 0.2462 0.2418 0.2269 0.2334 0.2037 0.1840 0.1887 0.1867 0.1698 0.1668 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.41398616 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399795.73046346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97924349 PAW double counting = 62265.21796091 -60644.83624306 entropy T*S EENTRO = 0.00252794 eigenvalues EBANDS = -2618.73662330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80911940 eV energy without entropy = -416.81164734 energy(sigma->0) = -416.80996205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12084 total energy-change (2. order) :-0.7469674E-01 (-0.1032244E-02) number of electron 674.0000015 magnetization 0.6251237 augmentation part 200.2088040 magnetization 0.4529804 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.351744 electrons x Angstroem Tr[quadrupol] -14401.329691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003620 eV added-field ion interaction 13.717259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51467E-01 rms(broyden)= 0.51465E-01 rms(prec ) = 0.56586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 21.6977 7.6066 2.8634 2.8634 2.6830 2.6830 2.0523 1.4201 1.4201 1.2080 1.2080 0.9993 0.9993 0.7447 0.7447 0.8065 0.8065 0.6524 0.6524 0.6110 0.6110 0.5841 0.4916 0.3678 0.3678 0.3834 0.3834 0.1365 0.3436 0.3007 0.2947 0.2947 0.2593 0.2442 0.2417 0.2269 0.2333 0.2037 0.1840 0.1887 0.1867 0.1698 0.1668 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.36582129 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399763.76485462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84487553 PAW double counting = 62267.84572392 -60647.52765769 entropy T*S EENTRO = 0.00240337 eigenvalues EBANDS = -2651.53061985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88381614 eV energy without entropy = -416.88621951 energy(sigma->0) = -416.88461727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11573 total energy-change (2. order) :-0.1179284E+00 (-0.6924761E-03) number of electron 674.0000015 magnetization -0.1802009 augmentation part 200.2082123 magnetization -0.2933532 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.370884 electrons x Angstroem Tr[quadrupol] -14400.687972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004024 eV added-field ion interaction 14.463665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49823E-01 rms(broyden)= 0.49822E-01 rms(prec ) = 0.55269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 22.5468 5.3878 2.6782 2.6782 2.6536 2.6536 1.4690 1.4690 1.0454 1.0454 1.0101 1.0101 0.7142 0.7142 0.6295 0.6295 0.5989 0.5989 0.4291 0.4291 0.4450 0.3688 0.3688 0.3406 0.3252 0.2929 0.2929 0.2926 0.1500 0.2589 0.2192 0.2337 0.2416 0.2436 0.1662 0.1662 0.1699 0.1888 0.1856 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.11182270 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399750.31512664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70341165 PAW double counting = 62273.75330914 -60653.51029013 entropy T*S EENTRO = 0.00216585 eigenvalues EBANDS = -2665.62752905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00174457 eV energy without entropy = -417.00391041 energy(sigma->0) = -417.00246651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12064 total energy-change (2. order) :-0.9361376E-03 (-0.8522262E-03) number of electron 674.0000015 magnetization -0.0235199 augmentation part 200.1878773 magnetization 0.0746851 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.289023 electrons x Angstroem Tr[quadrupol] -14401.830828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002444 eV added-field ion interaction 11.271280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37118E-01 rms(broyden)= 0.37115E-01 rms(prec ) = 0.39980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 22.3042 6.2303 2.6707 2.6707 2.7802 2.5262 1.5818 1.5818 1.0438 1.0438 1.0845 1.0845 0.7273 0.6925 0.6925 0.6477 0.6477 0.6278 0.4309 0.4309 0.4784 0.3813 0.3813 0.3473 0.3242 0.2974 0.2974 0.2924 0.1641 0.1641 0.1660 0.1701 0.1894 0.1861 0.1864 0.2163 0.2636 0.2337 0.2467 0.2401 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.92101815 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399777.19465759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75575931 PAW double counting = 62263.87113399 -60643.61415826 entropy T*S EENTRO = 0.00217143 eigenvalues EBANDS = -2635.62443965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00268070 eV energy without entropy = -417.00485213 energy(sigma->0) = -417.00340451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.6080092E-01 (-0.2503290E-03) number of electron 674.0000015 magnetization 0.0316377 augmentation part 200.1827598 magnetization 0.0930900 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.295505 electrons x Angstroem Tr[quadrupol] -14401.565877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002555 eV added-field ion interaction 11.524079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26510E-01 rms(broyden)= 0.26510E-01 rms(prec ) = 0.30395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 22.1667 7.2839 2.6702 2.6702 2.8910 2.3693 1.5943 1.5943 1.2059 1.2059 1.0450 1.0450 0.7564 0.6596 0.6596 0.6829 0.6829 0.6384 0.4469 0.4469 0.4998 0.4998 0.4027 0.3644 0.3454 0.3247 0.1535 0.2982 0.2982 0.2774 0.2774 0.1660 0.1660 0.1700 0.2187 0.1888 0.1866 0.1866 0.2565 0.2336 0.2436 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.17370676 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399773.20582023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71092524 PAW double counting = 62267.41192687 -60647.13916851 entropy T*S EENTRO = 0.00217868 eigenvalues EBANDS = -2639.89772236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06348162 eV energy without entropy = -417.06566030 energy(sigma->0) = -417.06420785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11019 total energy-change (2. order) :-0.5271496E-01 (-0.1602103E-03) number of electron 674.0000015 magnetization -0.0945617 augmentation part 200.1771158 magnetization -0.0536144 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.293962 electrons x Angstroem Tr[quadrupol] -14401.426160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002528 eV added-field ion interaction 11.463887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21276E-01 rms(broyden)= 0.21276E-01 rms(prec ) = 0.24558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 22.2394 8.1687 2.6690 2.6690 2.9127 2.0097 2.0097 1.2935 1.2935 1.2900 1.0484 1.0484 0.8128 0.8128 0.7034 0.7034 0.6252 0.6252 0.6496 0.4643 0.4643 0.4932 0.4049 0.3614 0.3614 0.3352 0.3352 0.1511 0.2964 0.2964 0.2914 0.1662 0.1662 0.1700 0.2607 0.2184 0.2493 0.2335 0.2404 0.2440 0.1888 0.1863 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.11354042 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399771.33125002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66999676 PAW double counting = 62268.66832678 -60648.37097092 entropy T*S EENTRO = 0.00212567 eigenvalues EBANDS = -2641.74845718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11619659 eV energy without entropy = -417.11832226 energy(sigma->0) = -417.11690514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10779 total energy-change (2. order) :-0.3510494E-01 (-0.7101109E-04) number of electron 674.0000015 magnetization -0.1140403 augmentation part 200.1754290 magnetization -0.0602256 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.285768 electrons x Angstroem Tr[quadrupol] -14401.404448 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002389 eV added-field ion interaction 11.144339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18385E-01 rms(broyden)= 0.18384E-01 rms(prec ) = 0.20144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 22.1772 9.0534 2.6291 2.6291 2.9086 2.1195 2.1195 1.3990 1.3990 1.0433 1.0433 1.0651 1.0651 0.9111 0.7065 0.7065 0.6979 0.5757 0.5757 0.4993 0.4993 0.5087 0.4652 0.3926 0.3832 0.3495 0.3318 0.1529 0.3048 0.3048 0.1662 0.1662 0.1699 0.2928 0.2740 0.1889 0.1863 0.1868 0.2186 0.2613 0.2526 0.2336 0.2436 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.79413200 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399770.80840366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63315122 PAW double counting = 62266.17942097 -60645.85376660 entropy T*S EENTRO = 0.00217845 eigenvalues EBANDS = -2641.97850582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15130153 eV energy without entropy = -417.15347997 energy(sigma->0) = -417.15202767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.3119982E-01 (-0.6130730E-04) number of electron 674.0000015 magnetization -0.0155372 augmentation part 200.1750640 magnetization 0.0328206 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.275064 electrons x Angstroem Tr[quadrupol] -14401.400084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002213 eV added-field ion interaction 10.726919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14872E-01 rms(broyden)= 0.14871E-01 rms(prec ) = 0.15552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 18.8923 8.2263 2.6673 2.6673 2.5811 2.1486 1.8937 1.1882 0.8542 0.8542 0.9651 0.9651 0.7885 0.7885 0.5749 0.5749 0.5811 0.5811 0.5537 0.3435 0.3435 0.4016 0.3781 0.3781 0.3423 0.1696 0.1664 0.1667 0.2047 0.1865 0.1884 0.2998 0.2998 0.2942 0.2825 0.2320 0.2571 0.2534 0.2416 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.37688730 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399770.90639649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60187439 PAW double counting = 62264.14156898 -60643.79279520 entropy T*S EENTRO = 0.00227598 eigenvalues EBANDS = -2641.48640822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18250135 eV energy without entropy = -417.18477733 energy(sigma->0) = -417.18326001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11746 total energy-change (2. order) :-0.4002320E-01 (-0.8968364E-04) number of electron 674.0000015 magnetization 0.0458818 augmentation part 200.1741697 magnetization 0.0666301 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.260208 electrons x Angstroem Tr[quadrupol] -14401.400956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001981 eV added-field ion interaction 10.147544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87320E-02 rms(broyden)= 0.87309E-02 rms(prec ) = 0.10687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 18.7116 8.6765 2.6978 2.6978 2.5801 2.0530 1.9929 1.4258 0.9872 0.9872 0.8496 0.8496 0.8715 0.7485 0.6192 0.6192 0.6492 0.5781 0.5781 0.5418 0.3253 0.3253 0.3890 0.3890 0.3587 0.3366 0.1696 0.1664 0.1667 0.1866 0.1884 0.2055 0.2977 0.2977 0.2879 0.2720 0.2308 0.2547 0.2547 0.2421 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.79774492 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399771.96938382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57092468 PAW double counting = 62262.97532619 -60642.60835149 entropy T*S EENTRO = 0.00242120 eigenvalues EBANDS = -2639.87169815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22252455 eV energy without entropy = -417.22494575 energy(sigma->0) = -417.22333162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10819 total energy-change (2. order) :-0.2387667E-01 (-0.2365291E-04) number of electron 674.0000015 magnetization 0.0243054 augmentation part 200.1722893 magnetization 0.0258178 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.254816 electrons x Angstroem Tr[quadrupol] -14401.412547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001900 eV added-field ion interaction 9.937260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59454E-02 rms(broyden)= 0.59451E-02 rms(prec ) = 0.72165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 18.6701 8.9169 2.7006 2.7006 2.5822 2.1511 1.9790 1.4194 1.1848 0.8374 0.8374 0.8977 0.8977 0.8102 0.7571 0.6233 0.6233 0.5835 0.5835 0.5412 0.4258 0.3366 0.3366 0.3806 0.3806 0.3611 0.1696 0.1664 0.1667 0.1866 0.1887 0.2058 0.3317 0.2958 0.2958 0.2871 0.2697 0.2315 0.2544 0.2544 0.2415 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.58754264 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399772.87566043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55288713 PAW double counting = 62262.49458451 -60642.12117117 entropy T*S EENTRO = 0.00240249 eigenvalues EBANDS = -2638.76747831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24640122 eV energy without entropy = -417.24880371 energy(sigma->0) = -417.24720205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) :-0.2186576E-01 (-0.1233186E-04) number of electron 674.0000015 magnetization -0.0162268 augmentation part 200.1713823 magnetization -0.0135492 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.246345 electrons x Angstroem Tr[quadrupol] -14401.473955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001775 eV added-field ion interaction 9.606947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50720E-02 rms(broyden)= 0.50717E-02 rms(prec ) = 0.61652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 18.5701 9.5265 2.7017 2.7017 2.5920 2.3519 1.9741 1.7871 1.4092 0.8230 0.8230 0.9043 0.9043 0.9513 0.6402 0.6402 0.7466 0.5854 0.5854 0.5820 0.5201 0.3267 0.3267 0.3923 0.3839 0.3710 0.3506 0.1696 0.1664 0.1667 0.1865 0.1887 0.2058 0.3075 0.2963 0.2963 0.2845 0.2316 0.2687 0.2414 0.2437 0.2568 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.25735341 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399774.48868566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53488682 PAW double counting = 62260.94355809 -60640.56551383 entropy T*S EENTRO = 0.00236256 eigenvalues EBANDS = -2636.83272028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26826698 eV energy without entropy = -417.27062954 energy(sigma->0) = -417.26905450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) :-0.2240892E-01 (-0.1586548E-04) number of electron 674.0000015 magnetization -0.0130440 augmentation part 200.1719857 magnetization -0.0040797 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.234615 electrons x Angstroem Tr[quadrupol] -14401.563114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001610 eV added-field ion interaction 9.149466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45816E-02 rms(broyden)= 0.45813E-02 rms(prec ) = 0.52369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 18.4830 10.1735 2.6963 2.6963 2.6333 2.6333 2.2502 1.8706 1.1992 1.1992 0.8268 0.8268 0.9091 0.9091 0.7442 0.6321 0.6321 0.6220 0.5960 0.5960 0.5214 0.4636 0.3927 0.3927 0.3092 0.3092 0.3636 0.3383 0.1696 0.1664 0.1667 0.1867 0.1886 0.2060 0.2979 0.2979 0.2851 0.2851 0.2315 0.2664 0.2415 0.2430 0.2482 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.80003811 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399776.50865492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51505467 PAW double counting = 62259.04058679 -60638.66063555 entropy T*S EENTRO = 0.00235727 eigenvalues EBANDS = -2634.35991419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29067590 eV energy without entropy = -417.29303317 energy(sigma->0) = -417.29146165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9001 total energy-change (2. order) :-0.6631787E-02 (-0.7633855E-05) number of electron 674.0000015 magnetization 0.0088970 augmentation part 200.1723140 magnetization 0.0154418 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.227894 electrons x Angstroem Tr[quadrupol] -14401.617169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001519 eV added-field ion interaction 8.887386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26979E-02 rms(broyden)= 0.26976E-02 rms(prec ) = 0.29438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2289 11.5682 11.1653 2.8577 2.6393 1.5632 1.5632 1.8476 1.5833 1.5833 0.9092 0.9092 0.8645 0.7731 0.7300 0.7300 0.5395 0.5395 0.5407 0.5407 0.4294 0.4053 0.3192 0.3192 0.3740 0.3461 0.1876 0.1868 0.1698 0.1669 0.1663 0.3147 0.2918 0.2918 0.2678 0.2308 0.2497 0.2497 0.2434 0.2496 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.53804901 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399777.75909473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50971106 PAW double counting = 62258.47213202 -60638.09203428 entropy T*S EENTRO = 0.00239164 eigenvalues EBANDS = -2632.84895432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29730768 eV energy without entropy = -417.29969932 energy(sigma->0) = -417.29810490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8034 total energy-change (2. order) :-0.1797448E-02 (-0.4057689E-05) number of electron 674.0000015 magnetization -0.0061145 augmentation part 200.1722615 magnetization -0.0062577 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.225015 electrons x Angstroem Tr[quadrupol] -14401.611544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001481 eV added-field ion interaction 8.103732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20536E-02 rms(broyden)= 0.20533E-02 rms(prec ) = 0.22876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2329 11.5861 11.5861 3.2113 2.5322 2.0377 1.5558 1.5558 1.5442 1.5442 1.0993 0.9198 0.9198 0.7640 0.7230 0.7230 0.5322 0.5322 0.5645 0.5301 0.4161 0.4161 0.3552 0.3552 0.3703 0.3564 0.3366 0.1700 0.1669 0.1663 0.1871 0.1871 0.3162 0.2870 0.2751 0.2465 0.2465 0.2643 0.2309 0.2483 0.2433 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.75443268 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399778.50294113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50981081 PAW double counting = 62258.83589115 -60638.45542787 entropy T*S EENTRO = 0.00239460 eigenvalues EBANDS = -2631.32375729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29910513 eV energy without entropy = -417.30149973 energy(sigma->0) = -417.29990333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7006 total energy-change (2. order) :-0.1017811E-02 (-0.1649815E-05) number of electron 674.0000015 magnetization 0.0098988 augmentation part 200.1723015 magnetization 0.0126328 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.221807 electrons x Angstroem Tr[quadrupol] -14401.944106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001439 eV added-field ion interaction 13.944298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14443E-02 rms(broyden)= 0.14440E-02 rms(prec ) = 0.15683E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2517 11.8223 11.8223 3.3125 2.5822 2.0248 2.0248 1.5517 1.5517 1.7199 1.2484 0.9069 0.9069 0.7377 0.7377 0.7406 0.7406 0.5526 0.5526 0.5280 0.5280 0.4335 0.4018 0.3318 0.3318 0.3754 0.3477 0.1696 0.1670 0.1663 0.1865 0.1878 0.3150 0.2913 0.2913 0.2281 0.2709 0.2444 0.2444 0.2551 0.2529 0.2433 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.59504073 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399779.18057610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50963952 PAW double counting = 62258.84027009 -60638.46110965 entropy T*S EENTRO = 0.00237851 eigenvalues EBANDS = -2636.48625796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30012294 eV energy without entropy = -417.30250145 energy(sigma->0) = -417.30091578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7230 total energy-change (2. order) :-0.7471779E-03 (-0.2008369E-05) number of electron 674.0000015 magnetization 0.0020220 augmentation part 200.1719142 magnetization 0.0011399 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.219075 electrons x Angstroem Tr[quadrupol] -14402.034380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001404 eV added-field ion interaction 15.079827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10691E-02 rms(broyden)= 0.10688E-02 rms(prec ) = 0.13184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 12.5003 11.6394 3.5983 2.6141 2.0921 2.0921 1.5430 1.5430 1.7274 1.2292 0.9087 0.9087 0.8565 0.8565 0.7287 0.7287 0.5994 0.5120 0.5120 0.5224 0.4637 0.4637 0.3840 0.3840 0.3474 0.3474 0.3427 0.1696 0.1670 0.1662 0.1874 0.1865 0.3149 0.2853 0.2853 0.2686 0.2276 0.2535 0.2535 0.2443 0.2443 0.2433 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.73060516 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399779.89495819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51116594 PAW double counting = 62259.43817922 -60639.05902640 entropy T*S EENTRO = 0.00238322 eigenvalues EBANDS = -2636.90971099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30087012 eV energy without entropy = -417.30325334 energy(sigma->0) = -417.30166453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6166 total energy-change (2. order) :-0.4565414E-03 (-0.5832975E-06) number of electron 674.0000015 magnetization 0.0012170 augmentation part 200.1719309 magnetization 0.0017868 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.217545 electrons x Angstroem Tr[quadrupol] -14402.050252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001385 eV added-field ion interaction 14.974502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69303E-03 rms(broyden)= 0.69262E-03 rms(prec ) = 0.90683E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2614 12.7367 11.5037 3.8753 2.5444 2.1983 2.1983 1.5583 1.5583 1.6846 1.2071 1.2071 0.9059 0.9059 0.7986 0.7340 0.7340 0.6777 0.5365 0.5365 0.5413 0.5413 0.4131 0.4131 0.3533 0.3533 0.3699 0.3516 0.1696 0.1671 0.1662 0.1873 0.1864 0.3276 0.3169 0.2830 0.2830 0.2271 0.2672 0.2556 0.2556 0.2414 0.2414 0.2437 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.62529936 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399780.29426500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51146219 PAW double counting = 62259.46706273 -60639.08796732 entropy T*S EENTRO = 0.00238253 eigenvalues EBANDS = -2636.40579307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30132666 eV energy without entropy = -417.30370919 energy(sigma->0) = -417.30212084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4727 total energy-change (2. order) :-0.2741273E-03 (-0.3367695E-06) number of electron 674.0000015 magnetization 0.0032474 augmentation part 200.1718038 magnetization 0.0037757 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.216664 electrons x Angstroem Tr[quadrupol] -14402.031882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001373 eV added-field ion interaction 14.267401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35944E-03 rms(broyden)= 0.35869E-03 rms(prec ) = 0.42243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 10.7018 7.9901 3.5388 2.1996 2.1996 1.9447 1.6010 1.1514 1.1514 1.0678 1.0678 0.8857 0.8857 0.7353 0.7353 0.7365 0.6278 0.4932 0.4932 0.4492 0.4492 0.3900 0.3900 0.3478 0.3478 0.1505 0.1667 0.1691 0.1691 0.1844 0.3151 0.3050 0.2264 0.2820 0.2701 0.2673 0.2526 0.2409 0.2451 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.91820971 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399780.68172525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51222223 PAW double counting = 62259.50047833 -60639.12077318 entropy T*S EENTRO = 0.00238793 eigenvalues EBANDS = -2635.31289248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30160079 eV energy without entropy = -417.30398872 energy(sigma->0) = -417.30239677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4806 total energy-change (2. order) :-0.1783278E-03 (-0.2842841E-06) number of electron 674.0000015 magnetization 0.0061828 augmentation part 200.1717075 magnetization 0.0059822 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.215785 electrons x Angstroem Tr[quadrupol] -14402.011715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001362 eV added-field ion interaction 13.565698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37934E-03 rms(broyden)= 0.37866E-03 rms(prec ) = 0.42851E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 10.8703 7.9342 3.5416 2.2827 2.2827 1.9263 1.5046 1.5027 1.1309 1.1309 1.0329 0.8902 0.8902 0.8134 0.7084 0.6665 0.6665 0.5087 0.5087 0.4314 0.4314 0.4136 0.3866 0.3565 0.3565 0.1498 0.1667 0.1692 0.1692 0.1850 0.3433 0.3149 0.3059 0.2236 0.2784 0.2697 0.2669 0.2508 0.2461 0.2407 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.21651819 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399781.05098260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51310469 PAW double counting = 62259.56370494 -60639.18398153 entropy T*S EENTRO = 0.00238242 eigenvalues EBANDS = -2634.24301714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30177912 eV energy without entropy = -417.30416154 energy(sigma->0) = -417.30257326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3996 total energy-change (2. order) :-0.1264267E-03 (-0.1408525E-06) number of electron 674.0000015 magnetization -0.0028910 augmentation part 200.1716834 magnetization -0.0039052 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.215704 electrons x Angstroem Tr[quadrupol] -14402.011666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001361 eV added-field ion interaction 13.560615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47586E-03 rms(broyden)= 0.47532E-03 rms(prec ) = 0.56712E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 10.9350 8.0195 3.6366 2.3016 2.3016 1.9453 1.7221 1.6352 1.1878 1.1878 0.9220 0.9220 0.9040 0.9040 0.7125 0.7125 0.6936 0.6033 0.4610 0.4610 0.4881 0.4881 0.1248 0.3834 0.3834 0.1662 0.1694 0.1699 0.3469 0.3457 0.1849 0.2053 0.3125 0.3096 0.2825 0.2756 0.2687 0.2347 0.2589 0.2553 0.2417 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.21143560 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399781.08477097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51312514 PAW double counting = 62259.59639942 -60639.21653969 entropy T*S EENTRO = 0.00239051 eigenvalues EBANDS = -2634.20443746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30190554 eV energy without entropy = -417.30429605 energy(sigma->0) = -417.30270238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3494 total energy-change (2. order) :-0.1213701E-03 (-0.6919311E-07) number of electron 674.0000015 magnetization -0.0071004 augmentation part 200.1717920 magnetization -0.0060394 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.215372 electrons x Angstroem Tr[quadrupol] -14402.048535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001357 eV added-field ion interaction 14.182355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44347E-03 rms(broyden)= 0.44289E-03 rms(prec ) = 0.58727E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1537 10.8899 8.0780 4.0856 2.3857 2.3857 1.9056 1.9056 1.6504 1.1884 1.1884 0.9085 0.9085 0.9577 0.9577 0.7345 0.7345 0.6723 0.6723 0.4598 0.4598 0.4865 0.4865 0.1151 0.4004 0.3832 0.3832 0.3510 0.1663 0.1689 0.1689 0.1841 0.1947 0.3388 0.3055 0.3154 0.2813 0.2689 0.2331 0.2627 0.2380 0.2540 0.2484 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.83318031 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399781.16736740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51284513 PAW double counting = 62259.47206746 -60639.09245958 entropy T*S EENTRO = 0.00238730 eigenvalues EBANDS = -2634.74317205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30202691 eV energy without entropy = -417.30441421 energy(sigma->0) = -417.30282268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3971 total energy-change (2. order) :-0.8081007E-04 (-0.7763766E-07) number of electron 674.0000015 magnetization -0.0049959 augmentation part 200.1718759 magnetization -0.0030946 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.215051 electrons x Angstroem Tr[quadrupol] -14402.054451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001353 eV added-field ion interaction 14.161176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39522E-03 rms(broyden)= 0.39457E-03 rms(prec ) = 0.42603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 10.8870 8.0843 4.1631 2.4540 2.4540 1.9462 1.9462 1.6548 1.1751 1.1751 1.0909 0.9148 0.9148 0.9889 0.7711 0.7042 0.7042 0.6200 0.5033 0.5033 0.5456 0.4685 0.4685 0.1203 0.3833 0.3833 0.1663 0.1687 0.1687 0.1860 0.1860 0.3442 0.3442 0.3278 0.3030 0.3154 0.2818 0.2302 0.2361 0.2670 0.2628 0.2547 0.2463 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.81200454 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399781.31177813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51292973 PAW double counting = 62259.41269310 -60639.03335471 entropy T*S EENTRO = 0.00239115 eigenvalues EBANDS = -2634.57748531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30210772 eV energy without entropy = -417.30449888 energy(sigma->0) = -417.30290477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2707 total energy-change (2. order) :-0.2393636E-04 (-0.2093730E-07) number of electron 674.0000015 magnetization -0.0009846 augmentation part 200.1718617 magnetization 0.0003251 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.214951 electrons x Angstroem Tr[quadrupol] -14402.056827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001352 eV added-field ion interaction 14.154627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25342E-03 rms(broyden)= 0.25242E-03 rms(prec ) = 0.26239E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1278 10.5571 5.7208 3.7772 2.7919 2.2169 1.8363 1.7662 1.6888 1.3094 0.9184 0.9184 1.1405 0.8307 0.7691 0.7691 0.6202 0.6202 0.5298 0.5298 0.0991 0.4443 0.4035 0.4035 0.3932 0.1661 0.1702 0.1702 0.1942 0.3484 0.3484 0.3129 0.3129 0.2944 0.2236 0.2346 0.2552 0.2446 0.2459 0.2691 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.80545727 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399781.38617140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51308961 PAW double counting = 62259.42917106 -60639.04995300 entropy T*S EENTRO = 0.00238813 eigenvalues EBANDS = -2634.49660524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30213166 eV energy without entropy = -417.30451980 energy(sigma->0) = -417.30292771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2876 total energy-change (2. order) :-0.1837240E-04 (-0.3514769E-07) number of electron 674.0000015 magnetization -0.0008347 augmentation part 200.1718142 magnetization -0.0004261 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.214799 electrons x Angstroem Tr[quadrupol] -14402.059454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001350 eV added-field ion interaction 14.144612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11397E-03 rms(broyden)= 0.11174E-03 rms(prec ) = 0.12805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 10.6059 6.1014 3.7664 2.8616 2.2044 1.8753 1.8753 1.6810 1.3447 0.9195 0.9195 1.1227 0.7896 0.7618 0.7618 0.6878 0.6878 0.5284 0.5284 0.5123 0.5123 0.0920 0.4042 0.4042 0.4070 0.3446 0.3446 0.1659 0.1718 0.1692 0.1942 0.3150 0.3080 0.2198 0.2345 0.2781 0.2666 0.2666 0.2548 0.2446 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.79544386 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399781.47924609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51338877 PAW double counting = 62259.47069281 -60639.09160664 entropy T*S EENTRO = 0.00238918 eigenvalues EBANDS = -2634.39370384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30215003 eV energy without entropy = -417.30453921 energy(sigma->0) = -417.30294643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.2239677E-04 (-0.1188392E-07) number of electron 674.0000015 magnetization 0.0002920 augmentation part 200.1718079 magnetization 0.0006492 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.214708 electrons x Angstroem Tr[quadrupol] -14402.092839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001349 eV added-field ion interaction 14.779202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99988E-04 rms(broyden)= 0.97436E-04 rms(prec ) = 0.10831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 10.6210 7.4227 3.7301 3.0497 2.1674 2.1674 1.8605 1.6700 1.5279 1.1493 0.8942 0.8942 0.9376 0.9376 0.7701 0.7701 0.6543 0.5533 0.5533 0.5450 0.5450 0.0823 0.3997 0.3997 0.4053 0.1659 0.1699 0.1699 0.1944 0.3480 0.3480 0.3343 0.2109 0.3060 0.3148 0.2328 0.2787 0.2689 0.2613 0.2549 0.2459 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.43003504 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399781.50842977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51342119 PAW double counting = 62259.45203689 -60639.07292406 entropy T*S EENTRO = 0.00238964 eigenvalues EBANDS = -2634.99919327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30217243 eV energy without entropy = -417.30456206 energy(sigma->0) = -417.30296897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.1603898E-04 (-0.2241128E-07) number of electron 674.0000015 magnetization 0.0004578 augmentation part 200.1717922 magnetization 0.0005436 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.214664 electrons x Angstroem Tr[quadrupol] -14402.094114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001348 eV added-field ion interaction 14.776179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12026E-03 rms(broyden)= 0.11815E-03 rms(prec ) = 0.14515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 10.7699 8.9267 3.7358 3.1432 2.2380 2.2380 1.8738 1.6314 1.6314 1.2436 0.8950 0.8950 0.9699 0.9699 0.7761 0.7761 0.6492 0.5628 0.5628 0.5584 0.5584 0.0692 0.4042 0.4042 0.4020 0.4020 0.3454 0.3454 0.1659 0.1704 0.1704 0.1883 0.1942 0.3069 0.3148 0.2143 0.2787 0.2685 0.2613 0.2563 0.2488 0.2437 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.42701287 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399781.55238565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51350295 PAW double counting = 62259.44074993 -60639.06165520 entropy T*S EENTRO = 0.00238771 eigenvalues EBANDS = -2634.95229299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30218847 eV energy without entropy = -417.30457618 energy(sigma->0) = -417.30298437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2335 total energy-change (2. order) :-0.9122588E-05 (-0.7328974E-08) number of electron 674.0000015 magnetization 0.0004578 augmentation part 200.1717922 magnetization 0.0005436 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.214661 electrons x Angstroem Tr[quadrupol] -14402.094263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001348 eV added-field ion interaction 14.775963 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.42679677 Ewald energy TEWEN = 349952.92985860 -Hartree energ DENC = -399781.56164162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51350272 PAW double counting = 62259.42877645 -60639.04964011 entropy T*S EENTRO = 0.00238871 eigenvalues EBANDS = -2634.94287242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30219759 eV energy without entropy = -417.30458630 energy(sigma->0) = -417.30299383 -------------------------------------------------------------------------------------------------------- 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 -74.0182 2 -74.0168 3 -74.0190 4 -74.0145 5 -74.0133 6 -73.9971 7 -74.0150 8 -74.0130 9 -73.9983 10 -74.0135 11 -74.0152 12 -74.0144 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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) -37.67023 E6 (eV) : -19.9034 E8 (eV) : -17.7669 % 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 385544.41670384768.32376************ -208.91181 346.18252 159.08801 Hartree395681.73059395082.53030************ -79.19723 227.42727 188.29194 E(xc) -2991.65480 -2992.40474 -3011.03464 -0.51882 0.44166 -0.18235 Local ************************799166.38828 259.73765 -565.56390 -358.29045 n-local 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-.195E+01 0.560E-06 -.229E-04 -.524E-03 ----------------------------------------------------------------------------------------------- -.134E+02 0.120E+01 0.357E+02 -.284E-13 0.284E-13 0.161E-10 0.134E+02 -.120E+01 -.359E+02 -.673E-04 -.122E-04 0.148E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08650 6.40105 29.04907 -0.007063 0.006714 -0.191714 9.70076 8.80123 29.04903 -0.001577 -0.003305 -0.193979 8.31501 6.40106 29.04907 0.004555 0.006791 -0.189767 6.92901 8.80139 29.04845 -0.002066 0.003816 -0.222076 12.47234 4.00048 29.04932 -0.010367 -0.003215 -0.185217 11.08628 1.60007 29.04852 -0.021730 -0.006360 -0.222929 9.70075 4.00048 29.04852 -0.002290 -0.001667 -0.220114 2.77131 1.60017 29.04927 -0.009480 -0.000763 -0.188272 15.24417 8.80171 29.04859 -0.002668 0.022398 -0.215801 13.85826 6.40118 29.04923 -0.004993 0.015229 -0.186160 12.47250 8.80139 29.04858 0.000140 0.004751 -0.217698 5.54320 6.40115 29.04918 0.001225 0.013313 -0.184952 8.31521 1.60003 29.04852 0.016935 -0.006895 -0.221431 6.92921 4.00052 29.04919 0.009875 -0.000529 -0.186174 5.54331 1.60004 29.04926 0.007953 -0.006069 -0.186316 4.15726 4.00056 29.04895 -0.002887 0.002294 -0.204072 12.47236 7.20056 2.26599 -0.006060 -0.024790 0.165649 11.08687 4.80075 2.26586 0.014082 0.007811 0.159410 9.70079 7.20085 2.26678 0.002586 -0.009244 0.210082 2.77223 4.79988 2.26815 0.045650 -0.042601 0.281268 11.08628 9.60126 2.26592 -0.017049 -0.007122 0.160811 4.15694 2.40103 2.26785 -0.019971 0.044743 0.262695 8.31523 9.60142 2.26568 0.018864 -0.000325 0.149413 1.38710 2.40097 2.26709 0.082036 0.038760 0.220793 8.31501 4.80085 2.26560 0.007278 0.013770 0.148977 6.92927 7.20098 2.26572 0.015000 -0.003409 0.154857 5.54226 4.80007 2.26726 -0.051540 -0.032240 0.239666 4.15725 7.19973 2.26628 -0.001790 -0.072899 0.186708 9.70114 2.39978 2.26580 0.020866 -0.028510 0.155265 8.31514 0.00006 2.26578 0.016323 0.010835 0.156160 6.92792 2.40061 2.26623 -0.059630 0.020487 0.180829 11.08663 0.00015 2.26552 -0.001525 0.014284 0.143632 5.53339 3.19793 4.53617 -0.000797 0.004730 0.012347 4.15948 5.58854 4.54201 0.002019 -0.003219 0.021057 2.78452 3.20178 4.55086 0.001216 0.001553 0.015744 12.47298 5.59665 4.52410 0.003280 -0.003872 0.029319 6.93512 0.79627 4.51736 -0.000555 0.005713 0.029950 11.09103 7.99598 4.52158 0.005845 0.006313 0.021830 4.15860 0.79082 4.52163 0.000854 0.008789 0.031282 13.86355 7.99707 4.51637 0.001766 0.000399 0.030274 9.70231 5.59300 4.52496 0.000711 -0.008417 0.021062 8.32150 3.18901 4.51102 -0.003308 -0.002233 0.027978 6.93366 5.60011 4.51764 -0.005032 -0.006842 0.027777 11.09158 3.19294 4.51721 -0.001096 -0.002562 0.032754 8.31540 7.99580 4.52292 -0.007261 0.005496 0.022832 1.38550 0.79721 4.51665 -0.001414 0.004228 0.027552 5.54164 7.99996 4.51400 -0.003180 -0.000503 0.031768 9.70332 0.79444 4.52775 0.001934 0.004961 0.021861 6.95693 3.98590 6.78070 -0.010108 0.012827 0.035867 5.55611 1.56516 6.81373 -0.007411 0.015440 0.004614 4.15898 3.98153 6.88479 0.005716 -0.003105 -0.123017 8.32252 1.58478 6.83396 0.001254 0.003802 -0.007267 5.55869 6.40871 6.81150 -0.005284 -0.023708 0.012659 15.24798 8.79109 6.82703 0.003200 0.007518 -0.017085 13.85079 6.40488 6.82010 0.006832 -0.011920 -0.006064 12.47833 8.78768 6.82431 -0.003585 -0.000307 -0.018334 2.76578 1.56628 6.81660 0.008431 0.015332 0.001429 12.45417 3.99069 6.82052 0.015600 -0.001813 -0.006323 11.08880 1.58729 6.82677 -0.007262 -0.004043 -0.011281 9.70804 3.98791 6.82903 -0.006853 0.003168 -0.012835 9.70482 8.78231 6.82550 -0.004600 0.000833 -0.016483 8.32294 6.39082 6.83763 -0.006730 -0.007519 0.005730 6.93252 8.78811 6.82355 0.001423 -0.002237 -0.018996 11.08652 6.39071 6.82801 -0.001931 -0.000774 -0.016830 7.22609 3.38782 9.60337 0.139656 -0.176225 -0.038013 7.22199 4.89388 9.24817 0.217138 0.319582 -0.465905 5.18410 4.14246 9.38911 -0.330870 -0.002977 -0.137169 3.78948 4.91263 9.32055 -0.020945 -0.007721 0.035332 6.77655 4.23146 9.82061 -0.587330 -0.068982 -1.697674 4.21514 4.05517 9.11779 0.029147 0.006138 0.109132 8.47772 4.46629 11.73710 1.034133 0.553231 0.096826 6.44232 5.70758 12.49978 -0.046216 1.249122 -0.126917 7.05305 4.54519 11.91954 -0.459070 -1.866247 2.253676 ----------------------------------------------------------------------------------- total drift: 0.000255 0.000364 0.001865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.9724251431 eV energy without entropy= -454.9748138518 energy(sigma->0) = -454.97322138 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.217 7.203 7.797 2 0.376 0.217 7.204 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.204 7.797 6 0.376 0.216 7.206 7.799 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.206 7.799 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.217 7.206 7.798 14 0.376 0.217 7.204 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.841 20 0.366 0.275 7.198 7.839 21 0.367 0.276 7.198 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.842 24 0.366 0.275 7.202 7.843 25 0.367 0.277 7.199 7.842 26 0.367 0.277 7.198 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.202 7.843 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.202 7.844 32 0.367 0.277 7.197 7.841 33 0.366 0.273 7.197 7.836 34 0.365 0.272 7.197 7.834 35 0.365 0.273 7.193 7.832 36 0.365 0.273 7.198 7.836 37 0.366 0.273 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.366 0.274 7.198 7.839 43 0.366 0.273 7.199 7.838 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.198 7.836 46 0.366 0.273 7.198 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 0.239 7.168 7.760 52 0.376 0.215 7.204 7.795 53 0.375 0.215 7.212 7.802 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.800 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.201 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.217 7.203 7.796 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.150 0.617 0.352 2.119 66 1.149 0.635 0.351 2.134 67 1.130 0.705 0.330 2.165 68 1.167 0.622 0.349 2.137 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.628 0.000 0.782 72 0.155 0.625 0.000 0.780 73 0.524 0.696 0.122 1.342 -------------------------------------------------- tot 29.45 21.53 462.36 513.35 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 0.000 0.000 2 0.000 -0.000 -0.000 -0.000 3 0.000 -0.000 -0.000 -0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 -0.000 -0.000 7 0.000 -0.000 0.000 0.000 8 0.000 -0.000 0.000 0.000 9 0.000 -0.000 -0.000 -0.000 10 0.000 -0.000 0.000 0.000 11 0.000 -0.000 0.000 0.000 12 0.000 -0.000 -0.000 -0.000 13 0.000 -0.000 -0.000 -0.000 14 0.000 -0.000 -0.000 -0.000 15 0.000 -0.000 0.000 0.000 16 0.000 -0.000 0.000 0.000 17 -0.000 -0.000 -0.000 -0.000 18 -0.000 -0.000 -0.000 -0.000 19 0.000 -0.000 -0.000 -0.000 20 -0.000 -0.000 -0.000 -0.000 21 -0.000 -0.000 -0.000 -0.000 22 -0.000 -0.000 -0.000 -0.000 23 -0.000 -0.000 -0.000 -0.000 24 -0.000 -0.000 -0.000 -0.000 25 -0.000 -0.000 -0.000 -0.000 26 -0.000 -0.000 -0.000 -0.000 27 -0.000 -0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 -0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 0.000 62 0.000 0.000 -0.000 0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 0.000 65 0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 -0.000 68 -0.000 -0.000 0.000 -0.000 69 -0.000 0.000 0.000 0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5668.059 User time (sec): 5077.202 System time (sec): 590.856 Elapsed time (sec): 5672.152 Maximum memory used (kb): 216632. Average memory used (kb): N/A Minor page faults: 471731 Major page faults: 8 Voluntary context switches: 2997