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 17:53:31 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 11 2.77 4 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 2.79 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 2.79 7 0.667 0.417 1.000- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.78 29 2.78 18 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 2.79 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 30 2.78 32 2.78 28 2.79 10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.79 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 2.79 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 2.79 14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.79 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 2.79 16 0.167 0.417 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 12 2.77 14 2.77 27 2.78 20 2.79 22 2.79 17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.78 1 2.78 11 2.78 18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 1 2.78 3 2.78 2 2.78 20 0.000 0.500 0.078- 36 2.76 22 2.77 24 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.77 35 2.78 16 2.79 5 2.79 10 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 15 2.78 2 2.78 11 2.78 22 0.250 0.250 0.078- 33 2.77 39 2.77 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77 35 2.78 16 2.79 8 2.79 15 2.79 23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 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 32 2.77 29 2.77 8 2.78 5 2.78 6 2.79 35 2.79 25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77 27 2.77 14 2.78 3 2.78 7 2.78 26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77 27 2.77 3 2.78 12 2.78 4 2.78 27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 25 2.77 26 2.77 33 2.77 16 2.78 14 2.79 12 2.79 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 34 2.79 9 2.79 29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77 31 2.78 6 2.78 13 2.78 7 2.78 30 0.750 1.000 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 2.78 33 2.78 15 2.78 14 2.78 13 2.79 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 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.77 49 2.77 39 2.77 27 2.77 31 2.78 43 2.78 37 2.78 42 2.79 50 2.80 51 2.83 34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 20 2.77 43 2.77 40 2.78 47 2.78 28 2.79 53 2.79 55 2.79 51 2.84 35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 24 2.79 57 2.79 51 2.82 36 0.834 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.77 55 2.80 58 2.80 64 2.80 37 0.584 0.083 0.156- 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 56 2.81 52 2.81 38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78 45 2.78 61 2.80 56 2.80 64 2.81 39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78 37 2.78 50 2.79 57 2.79 61 2.81 40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 56 2.80 54 2.81 41 0.584 0.582 0.156- 18 2.76 25 2.77 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.584 0.332 0.155- 29 2.75 31 2.76 25 2.76 49 2.76 48 2.76 37 2.77 44 2.77 41 2.77 43 2.78 33 2.79 60 2.82 52 2.82 43 0.334 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.834 0.333 0.156- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.78 63 2.80 61 2.80 62 2.82 46 0.083 0.083 0.156- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77 34 2.78 53 2.79 54 2.81 63 2.81 48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.76 62 2.77 33 2.77 43 2.78 50 2.80 53 2.80 51 2.80 50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80 33 2.80 51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80 35 2.82 33 2.83 34 2.84 52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80 51 2.80 54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81 40 2.81 55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.80 51 2.80 40 2.80 56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80 37 2.81 57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79 58 2.80 58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80 36 2.80 59 0.917 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 54 2.77 62 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 0.476 0.353 0.330- 69 0.98 66 1.56 67 2.20 66 0.397 0.511 0.318- 69 0.99 65 1.56 67 2.19 49 2.64 67 0.252 0.432 0.323- 70 1.01 68 1.59 66 2.19 65 2.20 51 2.71 68 0.086 0.513 0.321- 70 0.98 67 1.59 51 2.64 69 0.391 0.440 0.337- 65 0.98 66 0.99 70 0.168 0.423 0.314- 68 0.98 67 1.01 71 0.532 0.466 0.404- 72 0.286 0.593 0.429- 73 0.401 0.473 0.412- 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 11.086899980 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449980 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410040 0.000000000 0.000000000 0.034420552 length of vectors 11.086899980 11.086899982 29.052410040 0.104149991 0.104149991 0.034420552 position of ions in fractional coordinates (direct lattice) 0.666549450 0.666649220 0.999758470 0.416600230 0.916597680 0.999754810 0.416597030 0.666650980 0.999756150 0.166572900 0.916641260 0.999708280 0.916570710 0.416605670 0.999783960 0.916532310 0.166606010 0.999717260 0.666595660 0.416603800 0.999715010 0.166560300 0.166627000 0.999780440 0.916533630 0.916708080 0.999720260 0.916543180 0.666672990 0.999773090 0.666583480 0.916636860 0.999720280 0.166569180 0.666668980 0.999765820 0.666662980 0.166592030 0.999716370 0.416624970 0.416613000 0.999767500 0.416625940 0.166593660 0.999777190 0.166574460 0.416622720 0.999753980 0.749962480 0.749843960 0.078109800 0.749972330 0.499969720 0.078099830 0.499957070 0.749910800 0.078168610 0.000167100 0.499781170 0.078274550 0.499879910 0.999916720 0.078105450 0.249773510 0.250120050 0.078253130 0.249995750 0.999955270 0.078086670 0.000151500 0.250116080 0.078197630 0.499933840 0.499992020 0.078076290 0.249975680 0.749945920 0.078085390 0.249819300 0.499825960 0.078201420 0.000063180 0.749661840 0.078127810 0.750060290 0.249849860 0.078095820 0.749953120 0.999992300 0.078093130 0.499671360 0.250028570 0.078126190 0.999906650 0.000017480 0.078071260 0.332493350 0.333033730 0.156182710 0.084079140 0.582047270 0.156382340 0.084371640 0.333450120 0.156721730 0.833518030 0.582850650 0.155786450 0.583984090 0.082919260 0.155549080 0.583927910 0.832767090 0.155686980 0.333841210 0.082349520 0.155706100 0.833934210 0.832878650 0.155508360 0.583819980 0.582455370 0.155796720 0.584435060 0.332105760 0.155323390 0.333706750 0.583219620 0.155545940 0.834093740 0.332512010 0.155549240 0.333555170 0.832755060 0.155728370 0.083391970 0.083015800 0.155525070 0.083166370 0.833183700 0.155420590 0.833774700 0.082728510 0.155894710 0.419826440 0.415125330 0.233363800 0.419505010 0.163055670 0.234560230 0.167692660 0.414669500 0.236938440 0.668042240 0.165062310 0.235241600 0.167573540 0.667417520 0.234461150 0.917439820 0.915603410 0.234989230 0.915698810 0.667043700 0.234760670 0.667798740 0.915228350 0.234900640 0.167824120 0.163158580 0.234670240 0.915464610 0.415607950 0.234791760 0.917428120 0.165292920 0.234993280 0.667849520 0.415334750 0.235067440 0.417916540 0.914670300 0.234942980 0.417820940 0.665555440 0.235373520 0.167584110 0.915265980 0.234868130 0.667093070 0.665575680 0.235028090 0.476392840 0.353002550 0.330190860 0.397196530 0.510746240 0.317957060 0.251797990 0.431916970 0.323048470 0.086004910 0.512745040 0.320803990 0.390774550 0.440372290 0.336902320 0.168286110 0.423065590 0.313910520 0.531639410 0.465610830 0.404303900 0.286066640 0.592886840 0.429301810 0.400814150 0.473015960 0.411961620 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 11.086899980 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000 5.543449980 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000 0.000000000 0.000000000 29.052410040 0.000000000 0.000000000 0.034420552 length of vectors 11.086899980 11.086899982 29.052410040 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) 0.66654945 0.66664922 0.99975847 0.41660023 0.91659768 0.99975481 0.41659703 0.66665098 0.99975615 0.16657290 0.91664126 0.99970828 0.91657071 0.41660567 0.99978396 0.91653231 0.16660601 0.99971726 0.66659566 0.41660380 0.99971501 0.16656030 0.16662700 0.99978044 0.91653363 0.91670808 0.99972026 0.91654318 0.66667299 0.99977309 0.66658348 0.91663686 0.99972028 0.16656918 0.66666898 0.99976582 0.66666298 0.16659203 0.99971637 0.41662497 0.41661300 0.99976750 0.41662594 0.16659366 0.99977719 0.16657446 0.41662272 0.99975398 0.74996248 0.74984396 0.07810980 0.74997233 0.49996972 0.07809983 0.49995707 0.74991080 0.07816861 0.00016710 0.49978117 0.07827455 0.49987991 0.99991672 0.07810545 0.24977351 0.25012005 0.07825313 0.24999575 0.99995527 0.07808667 0.00015150 0.25011608 0.07819763 0.49993384 0.49999202 0.07807629 0.24997568 0.74994592 0.07808539 0.24981930 0.49982596 0.07820142 0.00006318 0.74966184 0.07812781 0.75006029 0.24984986 0.07809582 0.74995312 0.99999230 0.07809313 0.49967136 0.25002857 0.07812619 0.99990665 0.00001748 0.07807126 0.33249335 0.33303373 0.15618271 0.08407914 0.58204727 0.15638234 0.08437164 0.33345012 0.15672173 0.83351803 0.58285065 0.15578645 0.58398409 0.08291926 0.15554908 0.58392791 0.83276709 0.15568698 0.33384121 0.08234952 0.15570610 0.83393421 0.83287865 0.15550836 0.58381998 0.58245537 0.15579672 0.58443506 0.33210576 0.15532339 0.33370675 0.58321962 0.15554594 0.83409374 0.33251201 0.15554924 0.33355517 0.83275506 0.15572837 0.08339197 0.08301580 0.15552507 0.08316637 0.83318370 0.15542059 0.83377470 0.08272851 0.15589471 0.41982644 0.41512533 0.23336380 0.41950501 0.16305567 0.23456023 0.16769266 0.41466950 0.23693844 0.66804224 0.16506231 0.23524160 0.16757354 0.66741752 0.23446115 0.91743982 0.91560341 0.23498923 0.91569881 0.66704370 0.23476067 0.66779874 0.91522835 0.23490064 0.16782412 0.16315858 0.23467024 0.91546461 0.41560795 0.23479176 0.91742812 0.16529292 0.23499328 0.66784952 0.41533475 0.23506744 0.41791654 0.91467030 0.23494298 0.41782094 0.66555544 0.23537352 0.16758411 0.91526598 0.23486813 0.66709307 0.66557568 0.23502809 0.47639284 0.35300255 0.33019086 0.39719653 0.51074624 0.31795706 0.25179799 0.43191697 0.32304847 0.08600491 0.51274504 0.32080399 0.39077455 0.44037229 0.33690232 0.16828611 0.42306559 0.31391052 0.53163941 0.46561083 0.40430390 0.28606664 0.59288684 0.42930181 0.40081415 0.47301596 0.41196162 position of ions in cartesian coordinates (Angst): 11.08550369 6.40085718 29.04539301 9.69991847 8.80074658 29.04528668 8.31431597 6.40087408 29.04532561 6.92813206 8.80116501 29.04393487 12.47136048 4.00005477 29.04613356 11.08507413 1.59967378 29.04419576 9.69990174 4.00003682 29.04413039 2.77032583 1.59987531 29.04603129 15.24324207 8.80180658 29.04428292 13.85729094 6.40108541 29.04581776 12.47167495 8.80112276 29.04428350 5.54238198 6.40104690 29.04560655 8.31472037 1.59953955 29.04416990 6.92855270 4.00012515 29.04565535 5.54259375 1.59955520 29.04593687 4.15632159 4.00021848 29.04526257 12.47148149 7.19965456 2.26927794 11.08642534 4.80047779 2.26898829 9.70006704 7.20029632 2.27098651 2.77236454 4.79866742 2.27406432 11.08510689 9.60073742 2.26915156 4.15574191 2.40153692 2.27344202 8.31487990 9.60110756 2.26860596 1.38818564 2.40149881 2.27182961 8.31439723 4.80069190 2.26830439 6.92874306 7.20063353 2.26856877 5.54048180 4.79909747 2.27193972 4.15641338 7.19790592 2.26980117 9.70087362 2.39894269 2.26887179 13.85806253 9.60146311 2.26879363 6.92582726 2.40065858 2.26975411 11.08596192 0.00016783 2.26815826 5.53247634 3.19763569 4.53748413 4.15872694 5.58854842 4.54328386 2.78388399 3.20163368 4.55314396 12.47213445 5.59626210 4.52597182 6.93423197 0.79615235 4.51907565 11.09035304 7.99584406 4.52308198 4.15776455 0.79068197 4.52363746 13.86276631 7.99691521 4.51789264 9.70156593 5.59246681 4.52627019 8.32058472 3.18872576 4.51251882 6.93282215 5.59980478 4.51898443 11.09077756 3.19262638 4.51908030 8.31442883 7.99572855 4.52428446 1.38475237 0.79707928 4.51837811 5.54076939 7.99984416 4.51534271 9.70257806 0.79432085 4.52911704 6.95580025 3.98584123 6.77978081 5.55490104 1.56558506 6.81453998 4.15789138 3.98146456 6.88363271 8.32153216 1.58485188 6.83433542 5.55766672 6.40823404 6.81166147 15.24716523 8.79120006 6.82700346 13.84998450 6.40464479 6.82036325 12.47734042 8.78759890 6.82442971 2.76511066 1.56657315 6.81773604 12.45356645 3.99047513 6.82126649 11.08772684 1.58706609 6.82712113 9.70676824 3.98785199 6.82927565 9.70382794 8.78224076 6.82565979 8.32181226 6.39035521 6.83816802 6.93171944 8.78796021 6.82348522 11.08557963 6.39054954 6.82813244 7.23857175 3.38936706 9.59284026 7.23497443 4.90394894 9.23741888 5.18596925 4.14706679 9.38533661 3.79590432 4.92314049 9.32012906 6.77366011 4.22825085 9.78782434 4.21101421 4.06207993 9.11985714 8.47532331 4.47057963 11.74600268 6.45823077 5.69262495 12.47225222 7.06592671 4.54168026 11.96847790 -------------------------------------------------------------------------------------------------------- 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 4762 (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) : 0.4224190E+04 (-0.2538785E+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 -0.000280 electrons x Angstroem Tr[quadrupol] -14408.152582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004239 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794325 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -400306.86271257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.44165945 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00053104 eigenvalues EBANDS = 2456.22251952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.19027426 eV energy without entropy = 4224.18974321 energy(sigma->0) = 4224.19009724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4328687E+04 (-0.3929945E+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 -0.000280 electrons x Angstroem Tr[quadrupol] -14408.152582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004239 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794325 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -400306.86271257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.44165945 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00185473 eigenvalues EBANDS = -1872.46223468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.49686572 eV energy without entropy = -104.49501098 energy(sigma->0) = -104.49624747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3218474E+03 (-0.3013968E+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 -0.000280 electrons x Angstroem Tr[quadrupol] -14408.152582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004239 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794325 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -400306.86271257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.44165945 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01429406 eigenvalues EBANDS = -2194.32576190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.34424414 eV energy without entropy = -426.35853821 energy(sigma->0) = -426.34900883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8433502E+01 (-0.8314849E+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 -0.000280 electrons x Angstroem Tr[quadrupol] -14408.152582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004239 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794325 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -400306.86271257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.44165945 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01055830 eigenvalues EBANDS = -2202.75552816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.77774616 eV energy without entropy = -434.78830446 energy(sigma->0) = -434.78126560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.2853608E+00 (-0.2846412E+00) number of electron 674.0000014 magnetization 69.8512947 augmentation part 188.5630736 magnetization 54.0073719 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.000280 electrons x Angstroem Tr[quadrupol] -14408.152582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.004239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10242E+02 rms(broyden)= 0.10242E+02 rms(prec ) = 0.10310E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64794325 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -400306.86271257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.44165945 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01053420 eigenvalues EBANDS = -2203.04086489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06310699 eV energy without entropy = -435.07364119 energy(sigma->0) = -435.06661839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9690 total energy-change (2. order) : 0.5194359E+02 (-0.1082105E+02) number of electron 674.0000015 magnetization 66.7405746 augmentation part 199.0520877 magnetization 49.0657385 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.530633 electrons x Angstroem Tr[quadrupol] -14396.074335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008238 eV added-field ion interaction 9.604050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70590E+01 rms(broyden)= 0.70586E+01 rms(prec ) = 0.74134E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9913 0.9913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.24799430 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399515.63981750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.72029138 PAW double counting = 52312.17075544 -50604.03226458 entropy T*S EENTRO = 0.00684202 eigenvalues EBANDS = -2868.48172349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11951256 eV energy without entropy = -383.12635458 energy(sigma->0) = -383.12179323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10879 total energy-change (2. order) :-0.3297942E+03 (-0.3471532E+02) number of electron 674.0000013 magnetization 65.0477765 augmentation part 184.0758456 magnetization 45.1115875 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -5.530805 electrons x Angstroem Tr[quadrupol] -14414.797715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.894922 eV added-field ion interaction -116.605134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13523E+02 rms(broyden)= 0.13523E+02 rms(prec ) = 0.17699E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6960 1.1930 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1236.15212678 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -400360.80429764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.88658233 PAW double counting = 57118.69004893 -55450.69801749 entropy T*S EENTRO = 0.00439976 eigenvalues EBANDS = -2174.03295991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -712.91370737 eV energy without entropy = -712.91810713 energy(sigma->0) = -712.91517396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.1978384E+03 (-0.1201845E+02) number of electron 674.0000015 magnetization 62.6747907 augmentation part 197.1391816 magnetization 49.3846252 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 3.291833 electrons x Angstroem Tr[quadrupol] -14411.802512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.317018 eV added-field ion interaction 89.044498 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92489E+01 rms(broyden)= 0.92486E+01 rms(prec ) = 0.10839E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6817 1.5085 0.3762 0.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1442.37966160 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399981.47412211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.32175681 PAW double counting = 59377.34452305 -57736.06146174 entropy T*S EENTRO = -0.02517321 eigenvalues EBANDS = -2535.44887713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -515.07528288 eV energy without entropy = -515.05010966 energy(sigma->0) = -515.06689180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10245 total energy-change (2. order) : 0.1173885E+03 (-0.6635237E+01) number of electron 674.0000015 magnetization 60.5468987 augmentation part 201.9416269 magnetization 47.9802593 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.612568 electrons x Angstroem Tr[quadrupol] -14390.559920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010978 eV added-field ion interaction 11.087008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48070E+01 rms(broyden)= 0.48067E+01 rms(prec ) = 0.58900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7215 1.7706 0.4932 0.4932 0.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.72821209 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399385.43607730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.05766845 PAW double counting = 61768.19555262 -60152.03545001 entropy T*S EENTRO = 0.00643701 eigenvalues EBANDS = -2914.09152765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.68677492 eV energy without entropy = -397.69321193 energy(sigma->0) = -397.68892059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.8529469E+01 (-0.3883573E+01) number of electron 674.0000015 magnetization 59.0060859 augmentation part 200.8662313 magnetization 43.3159775 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.254875 electrons x Angstroem Tr[quadrupol] -14404.161798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.046069 eV added-field ion interaction -30.200434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41482E+01 rms(broyden)= 0.41479E+01 rms(prec ) = 0.57075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 1.9235 0.6600 0.3763 0.3763 0.1336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.40567959 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399762.95454964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.89366263 PAW double counting = 62078.63794879 -60454.08700566 entropy T*S EENTRO = 0.00416377 eigenvalues EBANDS = -2497.94561573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.15730637 eV energy without entropy = -389.16147014 energy(sigma->0) = -389.15869430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3863119E+01 (-0.2139888E+01) number of electron 674.0000015 magnetization 56.7655968 augmentation part 200.2098373 magnetization 41.4095928 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.421765 electrons x Angstroem Tr[quadrupol] -14414.930205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005204 eV added-field ion interaction 13.925591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46703E+01 rms(broyden)= 0.46701E+01 rms(prec ) = 0.61992E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 2.2728 0.7898 0.4268 0.4268 0.1403 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.57256900 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -400003.61280283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.29484121 PAW double counting = 62500.27708622 -60876.17737223 entropy T*S EENTRO = -0.00406084 eigenvalues EBANDS = -2306.25909592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.02042552 eV energy without entropy = -393.01636468 energy(sigma->0) = -393.01907190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9903 total energy-change (2. order) : 0.1461193E+02 (-0.6734974E+00) number of electron 674.0000015 magnetization 56.1959171 augmentation part 200.3893253 magnetization 41.8404708 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.726027 electrons x Angstroem Tr[quadrupol] -14409.105529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015421 eV added-field ion interaction 21.805314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29508E+01 rms(broyden)= 0.29507E+01 rms(prec ) = 0.35976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6513 2.0592 0.7292 0.7292 0.3465 0.3465 0.1373 0.2111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.44207542 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399898.14852062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.41382784 PAW double counting = 63466.54378947 -61852.75734056 entropy T*S EENTRO = 0.00057848 eigenvalues EBANDS = -2393.79131655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.40849665 eV energy without entropy = -378.40907513 energy(sigma->0) = -378.40868947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10029 total energy-change (2. order) : 0.3383224E+01 (-0.2320427E+00) number of electron 674.0000015 magnetization 55.5931862 augmentation part 200.8191415 magnetization 39.8134037 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.734106 electrons x Angstroem Tr[quadrupol] -14406.635561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015766 eV added-field ion interaction 17.667348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23823E+01 rms(broyden)= 0.23822E+01 rms(prec ) = 0.30619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6010 2.0414 0.6951 0.6951 0.3777 0.3777 0.3027 0.1388 0.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.30376386 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399832.21972193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.60968180 PAW double counting = 63016.48230501 -61398.64293285 entropy T*S EENTRO = -0.00363674 eigenvalues EBANDS = -2457.44314175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.02527275 eV energy without entropy = -375.02163601 energy(sigma->0) = -375.02406050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.3560686E+00 (-0.1430797E+00) number of electron 674.0000015 magnetization 54.3473884 augmentation part 200.9406422 magnetization 38.4937214 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.679856 electrons x Angstroem Tr[quadrupol] -14403.931213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013522 eV added-field ion interaction 14.333294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15416E+01 rms(broyden)= 0.15415E+01 rms(prec ) = 0.18508E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5870 2.0911 0.6760 0.6760 0.5230 0.3712 0.3712 0.1380 0.2042 0.2318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.97195437 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399772.23594102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.61566487 PAW double counting = 62897.95652257 -61278.88920478 entropy T*S EENTRO = -0.00947909 eigenvalues EBANDS = -2512.96713097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66920418 eV energy without entropy = -374.65972509 energy(sigma->0) = -374.66604449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10471 total energy-change (2. order) :-0.3119995E+01 (-0.1295776E+00) number of electron 674.0000015 magnetization 52.0984296 augmentation part 201.0232263 magnetization 36.2681707 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.648043 electrons x Angstroem Tr[quadrupol] -14400.779411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012286 eV added-field ion interaction 21.396695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11774E+01 rms(broyden)= 0.11773E+01 rms(prec ) = 0.12749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6228 2.1252 0.8285 0.8285 0.5764 0.5764 0.3769 0.3769 0.1381 0.1941 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.03659097 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399707.02535776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.43621385 PAW double counting = 63046.63701161 -61429.11643313 entropy T*S EENTRO = -0.00472065 eigenvalues EBANDS = -2583.64091395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.78919920 eV energy without entropy = -377.78447855 energy(sigma->0) = -377.78762565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.6336457E+01 (-0.1278650E+00) number of electron 674.0000015 magnetization 50.0413525 augmentation part 200.8931923 magnetization 35.3269252 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.676942 electrons x Angstroem Tr[quadrupol] -14399.517220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013406 eV added-field ion interaction 18.311353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17565E+01 rms(broyden)= 0.17564E+01 rms(prec ) = 0.21850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6305 1.9646 0.9495 0.9495 0.7367 0.7367 0.3568 0.3568 0.3447 0.1381 0.2157 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.95012874 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399704.96304547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.31095070 PAW double counting = 63144.97145032 -61527.93716143 entropy T*S EENTRO = -0.02060043 eigenvalues EBANDS = -2585.32578821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12565591 eV energy without entropy = -384.10505549 energy(sigma->0) = -384.11878910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.2390570E+01 (-0.9875857E-01) number of electron 674.0000015 magnetization 48.1563346 augmentation part 200.5867581 magnetization 33.0427589 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.514265 electrons x Angstroem Tr[quadrupol] -14401.092112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007737 eV added-field ion interaction 16.979706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15916E+01 rms(broyden)= 0.15916E+01 rms(prec ) = 0.20728E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6479 1.7100 1.7100 0.6990 0.6990 0.8133 0.6635 0.3582 0.3582 0.1381 0.2418 0.1920 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.62415129 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399762.30179696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.42231012 PAW double counting = 62988.78676767 -61369.10974788 entropy T*S EENTRO = -0.00929105 eigenvalues EBANDS = -2530.81702865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.51622559 eV energy without entropy = -386.50693455 energy(sigma->0) = -386.51312858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10697 total energy-change (2. order) :-0.2290220E+01 (-0.8336405E-01) number of electron 674.0000015 magnetization 45.0150641 augmentation part 200.3398409 magnetization 29.9509690 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.439342 electrons x Angstroem Tr[quadrupol] -14402.971470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005647 eV added-field ion interaction 11.884253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12362E+01 rms(broyden)= 0.12362E+01 rms(prec ) = 0.15988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6801 1.9832 1.9832 0.9694 0.7161 0.7161 0.6826 0.3632 0.3632 0.3163 0.1381 0.2278 0.1998 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.53078858 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399816.15800205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50483562 PAW double counting = 62953.80465101 -61333.05225531 entropy T*S EENTRO = -0.01351881 eigenvalues EBANDS = -2473.31135479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.80644588 eV energy without entropy = -388.79292707 energy(sigma->0) = -388.80193961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11528 total energy-change (2. order) :-0.4277297E+01 (-0.1439399E+00) number of electron 674.0000015 magnetization 42.2124380 augmentation part 200.2190239 magnetization 28.1657839 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.418934 electrons x Angstroem Tr[quadrupol] -14404.725939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005135 eV added-field ion interaction 10.082272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75991E+00 rms(broyden)= 0.75988E+00 rms(prec ) = 0.89711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6988 2.1519 2.1519 1.0517 0.7383 0.7383 0.7139 0.3694 0.3694 0.4060 0.3461 0.1381 0.2257 0.1976 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.72932009 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399856.52756909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.08860515 PAW double counting = 62930.51616931 -61309.48925195 entropy T*S EENTRO = -0.01440032 eigenvalues EBANDS = -2432.27502597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.08374292 eV energy without entropy = -393.06934260 energy(sigma->0) = -393.07894281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11015 total energy-change (2. order) :-0.3406757E+01 (-0.7398394E-01) number of electron 674.0000015 magnetization 39.4692109 augmentation part 200.3458460 magnetization 26.4861606 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.493247 electrons x Angstroem Tr[quadrupol] -14405.199339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007118 eV added-field ion interaction 22.172388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62843E+00 rms(broyden)= 0.62842E+00 rms(prec ) = 0.68801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6986 2.2686 2.1732 0.7708 0.7708 0.9308 0.9308 0.4342 0.4342 0.3633 0.3633 0.2938 0.1381 0.2248 0.1980 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.81745221 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399846.43965286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.47865513 PAW double counting = 62922.43069058 -61302.03603770 entropy T*S EENTRO = -0.02140301 eigenvalues EBANDS = -2454.60861446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.49050024 eV energy without entropy = -396.46909723 energy(sigma->0) = -396.48336591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11254 total energy-change (2. order) :-0.2491278E+01 (-0.6828002E-01) number of electron 674.0000015 magnetization 36.8034254 augmentation part 200.4271251 magnetization 24.9563415 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.527982 electrons x Angstroem Tr[quadrupol] -14405.348899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008155 eV added-field ion interaction 26.884416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59564E+00 rms(broyden)= 0.59563E+00 rms(prec ) = 0.63813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 2.5298 2.0822 0.9535 0.9535 0.8158 0.8158 0.5618 0.5618 0.3627 0.3627 0.3276 0.1381 0.2505 0.2248 0.1849 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.52844264 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399836.99496058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.82914726 PAW double counting = 62899.16139700 -61279.05315905 entropy T*S EENTRO = -0.02053690 eigenvalues EBANDS = -2469.32051864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.98177840 eV energy without entropy = -398.96124151 energy(sigma->0) = -398.97493277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11422 total energy-change (2. order) :-0.2222291E+01 (-0.5984638E-01) number of electron 674.0000015 magnetization 31.7450421 augmentation part 200.4128489 magnetization 20.9780536 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.520043 electrons x Angstroem Tr[quadrupol] -14405.309498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007912 eV added-field ion interaction 23.376930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58494E+00 rms(broyden)= 0.58493E+00 rms(prec ) = 0.63244E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7645 3.0979 2.2008 1.1737 1.1737 0.7540 0.7540 0.7329 0.7329 0.3650 0.3650 0.4033 0.2944 0.1381 0.2282 0.1841 0.1990 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.02120029 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399835.86180995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.34356984 PAW double counting = 62852.37849146 -61232.04414284 entropy T*S EENTRO = -0.01473508 eigenvalues EBANDS = -2467.91505312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.20406952 eV energy without entropy = -401.18933444 energy(sigma->0) = -401.19915783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12615 total energy-change (2. order) :-0.3987350E+01 (-0.1650945E+00) number of electron 674.0000015 magnetization 25.8174218 augmentation part 200.2574455 magnetization 16.7990478 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.441137 electrons x Angstroem Tr[quadrupol] -14405.913505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005693 eV added-field ion interaction 19.829952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60072E+00 rms(broyden)= 0.60071E+00 rms(prec ) = 0.69076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8808 5.0959 2.2107 1.3321 1.3321 0.7465 0.7465 0.7606 0.7606 0.5340 0.3652 0.3652 0.3664 0.2995 0.1381 0.2246 0.1846 0.1985 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.47644067 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399846.80672235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.60661202 PAW double counting = 62742.37222569 -61121.18742781 entropy T*S EENTRO = -0.01513517 eigenvalues EBANDS = -2455.52582222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.19141930 eV energy without entropy = -405.17628413 energy(sigma->0) = -405.18637425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13079 total energy-change (2. order) :-0.3544704E+01 (-0.1859851E+00) number of electron 674.0000015 magnetization 19.7938431 augmentation part 200.1018127 magnetization 13.4070172 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.322740 electrons x Angstroem Tr[quadrupol] -14407.382823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003047 eV added-field ion interaction 12.581894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63814E+00 rms(broyden)= 0.63812E+00 rms(prec ) = 0.70724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9421 6.5137 2.2935 1.4197 1.4197 0.7549 0.7549 0.8363 0.7713 0.5350 0.3652 0.3652 0.3928 0.3070 0.1381 0.2302 0.2302 0.1842 0.1971 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.23102886 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399871.06387086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.04524875 PAW double counting = 62622.14714705 -61000.37640615 entropy T*S EENTRO = -0.02326280 eigenvalues EBANDS = -2425.58441793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.73612321 eV energy without entropy = -408.71286041 energy(sigma->0) = -408.72836894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12586 total energy-change (2. order) :-0.2578687E+01 (-0.1257568E+00) number of electron 674.0000015 magnetization 18.9688653 augmentation part 200.0060978 magnetization 15.2076537 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.140445 electrons x Angstroem Tr[quadrupol] -14409.510274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000577 eV added-field ion interaction 5.056172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56849E+00 rms(broyden)= 0.56848E+00 rms(prec ) = 0.59321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9070 6.6207 2.3097 1.4384 1.4384 0.7555 0.7555 0.8097 0.8097 0.5201 0.3652 0.3652 0.3900 0.3073 0.1381 0.2208 0.2208 0.1958 0.1833 0.1899 0.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.70777706 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399901.34245431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.94525854 PAW double counting = 62485.90087112 -60863.49740007 entropy T*S EENTRO = -0.01781922 eigenvalues EBANDS = -2388.89945334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31481036 eV energy without entropy = -411.29699114 energy(sigma->0) = -411.30887062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10618 total energy-change (2. order) :-0.8835831E+00 (-0.4486449E-02) number of electron 674.0000015 magnetization 18.2508357 augmentation part 199.9812308 magnetization 14.8225071 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.104281 electrons x Angstroem Tr[quadrupol] -14409.870454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction 3.443087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55290E+00 rms(broyden)= 0.55290E+00 rms(prec ) = 0.57733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9233 7.0512 2.3460 1.4757 1.4757 0.7569 0.7569 0.8036 0.8036 0.5394 0.3994 0.3994 0.3651 0.3651 0.3784 0.3041 0.1381 0.2286 0.2286 0.1976 0.1844 0.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.09495105 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399906.81949154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.10735028 PAW double counting = 62470.75417667 -60848.27285875 entropy T*S EENTRO = -0.01543339 eigenvalues EBANDS = -2381.93549765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.19839345 eV energy without entropy = -412.18296007 energy(sigma->0) = -412.19324899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10582 total energy-change (2. order) :-0.3415082E+00 (-0.2661374E-02) number of electron 674.0000015 magnetization 14.6079137 augmentation part 199.9751384 magnetization 11.4546965 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.078337 electrons x Angstroem Tr[quadrupol] -14410.157435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction 2.586491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55263E+00 rms(broyden)= 0.55263E+00 rms(prec ) = 0.57685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 8.3409 2.3707 1.5366 1.5366 0.7877 0.7877 0.8444 0.6909 0.6909 0.6481 0.6481 0.3651 0.3651 0.3839 0.3029 0.1381 0.2469 0.2255 0.1977 0.1843 0.1909 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.23849357 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399910.26272630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79824027 PAW double counting = 62456.91458583 -60834.38920277 entropy T*S EENTRO = -0.01287879 eigenvalues EBANDS = -2377.71482334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53990167 eV energy without entropy = -412.52702288 energy(sigma->0) = -412.53560874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13166 total energy-change (2. order) :-0.1161747E+01 (-0.2168889E-01) number of electron 674.0000015 magnetization 7.4031563 augmentation part 199.9800643 magnetization 5.2829241 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.011836 electrons x Angstroem Tr[quadrupol] -14411.481602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.284857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48666E+00 rms(broyden)= 0.48666E+00 rms(prec ) = 0.50022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1778 12.3571 2.1412 1.8491 1.8491 1.0543 1.0543 0.7605 0.7605 0.8209 0.6269 0.6269 0.3651 0.3651 0.4542 0.3551 0.2989 0.1381 0.2446 0.2251 0.1978 0.1844 0.1908 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36732072 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399923.71619686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.71029055 PAW double counting = 62399.02716587 -60776.46550313 entropy T*S EENTRO = 0.00625424 eigenvalues EBANDS = -2361.51938993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.70164868 eV energy without entropy = -413.70790292 energy(sigma->0) = -413.70373342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14178 total energy-change (2. order) :-0.9190988E+00 (-0.3088621E-01) number of electron 674.0000015 magnetization 5.8963307 augmentation part 200.0024545 magnetization 4.9048394 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.176084 electrons x Angstroem Tr[quadrupol] -14414.022081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000907 eV added-field ion interaction -3.712353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38879E+00 rms(broyden)= 0.38879E+00 rms(prec ) = 0.42473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2387 14.2343 2.0880 2.0880 1.9801 1.0432 1.0432 0.7612 0.7612 0.6954 0.6954 0.7003 0.5226 0.3651 0.3651 0.4217 0.3097 0.3097 0.1381 0.2408 0.2251 0.1978 0.1845 0.1908 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93892208 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399947.93369795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74656709 PAW double counting = 62362.81889579 -60740.69031927 entropy T*S EENTRO = 0.00762542 eigenvalues EBANDS = -2333.39715052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62074749 eV energy without entropy = -414.62837291 energy(sigma->0) = -414.62328930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11961 total energy-change (2. order) :-0.2449797E+00 (-0.8130390E-02) number of electron 674.0000015 magnetization 4.6130186 augmentation part 199.9580873 magnetization 3.7731288 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.259090 electrons x Angstroem Tr[quadrupol] -14414.716435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001964 eV added-field ion interaction -5.462357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30539E+00 rms(broyden)= 0.30538E+00 rms(prec ) = 0.32711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3031 16.2349 2.1737 2.1737 1.9071 1.0485 1.0485 0.7629 0.7629 0.8946 0.8946 0.5609 0.5425 0.5425 0.3651 0.3651 0.3743 0.1381 0.2926 0.2926 0.2394 0.2252 0.1978 0.1845 0.1908 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.18786151 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399953.53413456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40223791 PAW double counting = 62436.84539675 -60815.31368527 entropy T*S EENTRO = 0.00529287 eigenvalues EBANDS = -2325.34710627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86572720 eV energy without entropy = -414.87102007 energy(sigma->0) = -414.86749149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10940 total energy-change (2. order) :-0.4606775E+00 (-0.3858362E-02) number of electron 674.0000015 magnetization 2.6641312 augmentation part 199.9695873 magnetization 2.0736098 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.297943 electrons x Angstroem Tr[quadrupol] -14415.172778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002597 eV added-field ion interaction -6.281479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31493E+00 rms(broyden)= 0.31492E+00 rms(prec ) = 0.35162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 18.8234 2.2256 2.2256 1.8494 1.1096 1.1096 1.0373 1.0373 0.7636 0.7636 0.5787 0.5787 0.5746 0.3651 0.3651 0.3959 0.3095 0.3095 0.1381 0.2421 0.2252 0.1845 0.1977 0.1915 0.1945 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.36810671 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399951.17500497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81225499 PAW double counting = 62460.37841663 -60839.17383071 entropy T*S EENTRO = 0.00737290 eigenvalues EBANDS = -2326.43213017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32640475 eV energy without entropy = -415.33377764 energy(sigma->0) = -415.32886238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10923 total energy-change (2. order) :-0.3346996E+00 (-0.3674068E-02) number of electron 674.0000015 magnetization 1.5839870 augmentation part 200.0128753 magnetization 1.3507580 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.339689 electrons x Angstroem Tr[quadrupol] -14415.501149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003376 eV added-field ion interaction -7.161603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26972E+00 rms(broyden)= 0.26972E+00 rms(prec ) = 0.32496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 21.4122 2.4036 2.4036 1.8260 1.3849 1.3849 0.9581 0.9581 0.7625 0.7625 0.6357 0.6357 0.5986 0.4950 0.3651 0.3651 0.3770 0.2960 0.2960 0.1381 0.2389 0.2251 0.1978 0.1845 0.1908 0.1654 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.48720361 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399940.15430577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24798993 PAW double counting = 62461.86378058 -60840.90732870 entropy T*S EENTRO = 0.00610499 eigenvalues EBANDS = -2336.09295881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66110430 eV energy without entropy = -415.66720929 energy(sigma->0) = -415.66313930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10738 total energy-change (2. order) :-0.4035447E+00 (-0.2850106E-02) number of electron 674.0000015 magnetization 1.6230003 augmentation part 200.0524572 magnetization 1.5882685 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.335991 electrons x Angstroem Tr[quadrupol] -14415.195086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003303 eV added-field ion interaction -7.083650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26900E+00 rms(broyden)= 0.26899E+00 rms(prec ) = 0.33678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 21.9105 2.5234 2.5234 1.8142 1.4751 1.4751 0.9293 0.9293 0.7617 0.7617 0.6716 0.6716 0.6016 0.5211 0.3651 0.3651 0.3844 0.3359 0.2992 0.2992 0.1381 0.2381 0.2252 0.1978 0.1845 0.1908 0.1652 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.56522978 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399918.91852890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.65072670 PAW double counting = 62472.54602569 -60851.74520627 entropy T*S EENTRO = 0.00429732 eigenvalues EBANDS = -2357.05560315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06464896 eV energy without entropy = -416.06894628 energy(sigma->0) = -416.06608140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.1033812E+00 (-0.1364544E-02) number of electron 674.0000015 magnetization 1.5217491 augmentation part 200.0573156 magnetization 1.4591751 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.305516 electrons x Angstroem Tr[quadrupol] -14414.579199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002731 eV added-field ion interaction -6.441157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22470E+00 rms(broyden)= 0.22470E+00 rms(prec ) = 0.27881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4706 22.5365 2.5359 2.5359 1.7179 1.6270 1.6270 0.9517 0.9517 0.7619 0.7619 0.7557 0.7557 0.5806 0.5294 0.5294 0.3651 0.3651 0.3787 0.1381 0.3021 0.3021 0.2684 0.2377 0.2251 0.1978 0.1845 0.1908 0.1652 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.20829435 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399901.36100895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44814321 PAW double counting = 62488.33755023 -60867.60089234 entropy T*S EENTRO = 0.00406386 eigenvalues EBANDS = -2375.09259036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16803014 eV energy without entropy = -416.17209400 energy(sigma->0) = -416.16938476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) :-0.1637680E+00 (-0.9086006E-03) number of electron 674.0000015 magnetization 1.3558978 augmentation part 200.0791975 magnetization 1.2943333 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.273334 electrons x Angstroem Tr[quadrupol] -14413.609181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002186 eV added-field ion interaction -13.102408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18340E+00 rms(broyden)= 0.18340E+00 rms(prec ) = 0.22125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 22.8831 2.5312 2.5312 1.7933 1.7933 1.5629 0.9906 0.9906 0.7627 0.7627 0.8095 0.8095 0.5790 0.5437 0.5437 0.3651 0.3651 0.3809 0.3341 0.2964 0.2964 0.1381 0.2384 0.2250 0.2170 0.1978 0.1845 0.1908 0.1694 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.54758824 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399882.74600047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18820464 PAW double counting = 62495.14492557 -60874.46111439 entropy T*S EENTRO = 0.00356480 eigenvalues EBANDS = -2386.89737638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33179813 eV energy without entropy = -416.33536293 energy(sigma->0) = -416.33298640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10663 total energy-change (2. order) :-0.1310795E+00 (-0.7205142E-03) number of electron 674.0000015 magnetization 1.3261580 augmentation part 200.1052401 magnetization 1.2847165 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.231800 electrons x Angstroem Tr[quadrupol] -14413.100575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001572 eV added-field ion interaction -8.345028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15139E+00 rms(broyden)= 0.15139E+00 rms(prec ) = 0.18114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 22.9398 2.5803 2.5803 1.8759 1.8759 1.5011 1.0163 1.0163 0.7633 0.7633 0.8321 0.8321 0.5539 0.5539 0.5777 0.3651 0.3651 0.4318 0.3782 0.3014 0.2990 0.1381 0.2691 0.2379 0.2251 0.1978 0.1908 0.1845 0.1651 0.1695 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.30558262 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399863.67296908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96566514 PAW double counting = 62499.56855542 -60878.94322830 entropy T*S EENTRO = 0.00295919 eigenvalues EBANDS = -2410.57785250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46287765 eV energy without entropy = -416.46583684 energy(sigma->0) = -416.46386404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10527 total energy-change (2. order) :-0.8719831E-01 (-0.4113872E-03) number of electron 674.0000015 magnetization 1.4613959 augmentation part 200.1207071 magnetization 1.4137271 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.194784 electrons x Angstroem Tr[quadrupol] -14412.570922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001110 eV added-field ion interaction -5.850090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12899E+00 rms(broyden)= 0.12899E+00 rms(prec ) = 0.15470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 22.8319 2.6846 2.6846 1.8901 1.8901 1.5260 1.0570 1.0570 0.7635 0.7635 0.8676 0.8676 0.6221 0.6221 0.5403 0.5403 0.3651 0.3651 0.3872 0.3546 0.2957 0.2957 0.1381 0.2599 0.2375 0.2251 0.1978 0.1845 0.1908 0.1706 0.1651 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.80098253 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399849.29088493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.82107371 PAW double counting = 62503.68054659 -60883.09066390 entropy T*S EENTRO = 0.00259669 eigenvalues EBANDS = -2427.36213653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55007596 eV energy without entropy = -416.55267265 energy(sigma->0) = -416.55094153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10899 total energy-change (2. order) :-0.7264917E-01 (-0.3752371E-03) number of electron 674.0000015 magnetization 1.4996903 augmentation part 200.1306963 magnetization 1.4042797 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.144913 electrons x Angstroem Tr[quadrupol] -14411.737123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000614 eV added-field ion interaction -6.946464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11292E+00 rms(broyden)= 0.11292E+00 rms(prec ) = 0.13585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 22.9264 2.7741 2.7741 1.9081 1.9081 1.6715 1.1165 1.1165 0.9725 0.9725 0.7626 0.7626 0.6981 0.6981 0.5475 0.5475 0.5209 0.3651 0.3651 0.3799 0.3208 0.2990 0.2990 0.1381 0.2481 0.2251 0.2372 0.1978 0.1845 0.1908 0.1700 0.1650 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.70510348 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399832.06323787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70147195 PAW double counting = 62510.93326863 -60890.36817850 entropy T*S EENTRO = 0.00231489 eigenvalues EBANDS = -2443.42187757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62272514 eV energy without entropy = -416.62504002 energy(sigma->0) = -416.62349677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11685 total energy-change (2. order) :-0.8181554E-01 (-0.5893260E-03) number of electron 674.0000015 magnetization 1.0314714 augmentation part 200.1462853 magnetization 0.8920704 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.075529 electrons x Angstroem Tr[quadrupol] -14410.638461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction -3.845859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90423E-01 rms(broyden)= 0.90422E-01 rms(prec ) = 0.10726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 23.2602 2.7717 2.7717 2.1320 2.1320 1.9311 1.1125 1.1125 1.0257 1.0257 0.7626 0.7626 0.7906 0.7906 0.5725 0.5725 0.5389 0.3651 0.3651 0.3993 0.3701 0.1381 0.3094 0.2931 0.2931 0.2251 0.2467 0.2371 0.1978 0.1845 0.1908 0.1701 0.1651 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.80615663 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399805.09662604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.55134144 PAW double counting = 62516.16037331 -60895.59896862 entropy T*S EENTRO = 0.00223712 eigenvalues EBANDS = -2473.41746439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70454067 eV energy without entropy = -416.70677779 energy(sigma->0) = -416.70528638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12113 total energy-change (2. order) :-0.1191574E+00 (-0.6742562E-03) number of electron 674.0000015 magnetization 0.8097012 augmentation part 200.1716958 magnetization 0.7248007 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.005402 electrons x Angstroem Tr[quadrupol] -14409.413102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.275091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71385E-01 rms(broyden)= 0.71383E-01 rms(prec ) = 0.82805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 23.3286 3.4600 2.2747 2.2747 2.2064 2.2064 1.2296 1.2296 0.9364 0.9364 0.7627 0.7627 0.8680 0.8680 0.5828 0.5828 0.5113 0.5113 0.3651 0.3651 0.3750 0.3452 0.1381 0.2971 0.2971 0.2744 0.2251 0.2427 0.2368 0.1978 0.1845 0.1908 0.1701 0.1650 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37709076 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399772.91905568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33963845 PAW double counting = 62512.93967744 -60892.36728761 entropy T*S EENTRO = 0.00214272 eigenvalues EBANDS = -2509.08431399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82369804 eV energy without entropy = -416.82584076 energy(sigma->0) = -416.82441228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11887 total energy-change (2. order) :-0.9400509E-01 (-0.5858248E-03) number of electron 674.0000015 magnetization 0.7598538 augmentation part 200.1874381 magnetization 0.6888606 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.057117 electrons x Angstroem Tr[quadrupol] -14408.328726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 2.737929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60801E-01 rms(broyden)= 0.60799E-01 rms(prec ) = 0.67119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 23.2498 4.1043 2.3230 2.3230 2.2156 2.2156 1.3546 1.3546 0.9382 0.9382 0.7628 0.7628 0.8818 0.8818 0.5931 0.5931 0.5729 0.5729 0.3651 0.3651 0.3817 0.3775 0.1381 0.3015 0.3015 0.2915 0.2251 0.2452 0.2372 0.1978 0.1845 0.1908 0.1874 0.1700 0.1650 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.39001573 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399746.25284863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18464477 PAW double counting = 62516.67185463 -60896.11159752 entropy T*S EENTRO = 0.00275998 eigenvalues EBANDS = -2538.69094196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91770313 eV energy without entropy = -416.92046311 energy(sigma->0) = -416.91862312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12613 total energy-change (2. order) :-0.8070704E-01 (-0.9805922E-03) number of electron 674.0000015 magnetization 0.7263410 augmentation part 200.2022671 magnetization 0.6275623 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.141936 electrons x Angstroem Tr[quadrupol] -14406.802177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000589 eV added-field ion interaction 5.956801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43673E-01 rms(broyden)= 0.43669E-01 rms(prec ) = 0.46976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 23.2252 4.7870 2.3619 2.3619 2.2969 2.0949 1.4408 1.4408 0.9598 0.9598 0.9749 0.7628 0.7628 0.7459 0.7459 0.5885 0.5885 0.5594 0.4950 0.3651 0.3651 0.3820 0.3530 0.1381 0.2964 0.2964 0.2898 0.2251 0.2445 0.2370 0.1978 0.1845 0.1908 0.1701 0.1650 0.1658 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.60839419 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399711.68360207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04287584 PAW double counting = 62529.41620322 -60908.90349618 entropy T*S EENTRO = 0.00210710 eigenvalues EBANDS = -2576.36930214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99841017 eV energy without entropy = -417.00051727 energy(sigma->0) = -416.99911254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11884 total energy-change (2. order) :-0.2462210E-01 (-0.5822756E-03) number of electron 674.0000015 magnetization 0.4211599 augmentation part 200.2095161 magnetization 0.3090186 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.199095 electrons x Angstroem Tr[quadrupol] -14405.718675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001160 eV added-field ion interaction 7.761651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46853E-01 rms(broyden)= 0.46851E-01 rms(prec ) = 0.53221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 23.4782 5.6303 2.5854 2.4267 2.4267 1.8946 1.8946 1.0121 1.0121 1.0109 1.0109 0.7627 0.7627 0.8873 0.8873 0.6009 0.6009 0.5861 0.5861 0.3651 0.3651 0.3962 0.3730 0.3157 0.2987 0.2987 0.1381 0.2739 0.2251 0.2442 0.2369 0.1978 0.1908 0.1845 0.1701 0.1665 0.1651 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.41267368 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399688.44360087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98443502 PAW double counting = 62540.13580521 -60919.68166223 entropy T*S EENTRO = 0.00200684 eigenvalues EBANDS = -2601.32109979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02303227 eV energy without entropy = -417.02503912 energy(sigma->0) = -417.02370122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.4077611E-01 (-0.4367122E-03) number of electron 674.0000015 magnetization 0.1983396 augmentation part 200.2139916 magnetization 0.1415539 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.221329 electrons x Angstroem Tr[quadrupol] -14405.093703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001433 eV added-field ion interaction 7.968060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36564E-01 rms(broyden)= 0.36563E-01 rms(prec ) = 0.39830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 23.7869 6.7574 2.5889 2.3284 2.3284 2.2095 2.2095 1.1165 1.1165 0.9818 0.9818 0.9122 0.9122 0.7627 0.7627 0.5982 0.5982 0.6244 0.6244 0.5063 0.3651 0.3651 0.3806 0.3720 0.1381 0.3029 0.2964 0.2964 0.2622 0.2251 0.2439 0.2369 0.1978 0.1845 0.1908 0.1701 0.1663 0.1650 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.61880915 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399675.39643097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91943367 PAW double counting = 62541.60900324 -60921.20247066 entropy T*S EENTRO = 0.00183520 eigenvalues EBANDS = -2614.50239787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06380838 eV energy without entropy = -417.06564358 energy(sigma->0) = -417.06442011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11467 total energy-change (2. order) :-0.6568317E-01 (-0.3545220E-03) number of electron 674.0000015 magnetization 0.1200900 augmentation part 200.2146839 magnetization 0.1084057 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.226815 electrons x Angstroem Tr[quadrupol] -14404.789427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction 8.165565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29864E-01 rms(broyden)= 0.29863E-01 rms(prec ) = 0.31905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 23.9319 7.8882 2.4526 2.4526 2.3858 2.2712 2.2712 1.1890 1.1890 1.0205 1.0205 0.9279 0.9279 0.7628 0.7628 0.6439 0.6439 0.5945 0.5945 0.5407 0.3651 0.3651 0.4006 0.3705 0.3439 0.1381 0.2991 0.2991 0.2901 0.2553 0.2251 0.2369 0.2439 0.1978 0.1845 0.1908 0.1701 0.1663 0.1651 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.81624169 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399669.26042014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84403082 PAW double counting = 62541.04088581 -60920.66229876 entropy T*S EENTRO = 0.00192593 eigenvalues EBANDS = -2620.79826679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12949155 eV energy without entropy = -417.13141749 energy(sigma->0) = -417.13013353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11957 total energy-change (2. order) :-0.8889034E-01 (-0.4621811E-03) number of electron 674.0000015 magnetization 0.0844687 augmentation part 200.2123423 magnetization 0.0854332 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.230846 electrons x Angstroem Tr[quadrupol] -14404.455376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001559 eV added-field ion interaction 8.310709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28167E-01 rms(broyden)= 0.28166E-01 rms(prec ) = 0.31432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 23.9874 8.7111 2.5874 2.5874 2.3207 2.3207 2.0264 1.3475 1.3475 1.0244 1.0244 0.9472 0.9472 0.7627 0.7627 0.7289 0.7289 0.5841 0.5841 0.5408 0.5408 0.3651 0.3651 0.3834 0.3767 0.1381 0.3171 0.2978 0.2978 0.2836 0.2251 0.2506 0.2368 0.2431 0.1978 0.1845 0.1908 0.1701 0.1663 0.1651 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.96133181 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399663.25250749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75602418 PAW double counting = 62541.86377770 -60921.49986879 entropy T*S EENTRO = 0.00163913 eigenvalues EBANDS = -2626.93718832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21838189 eV energy without entropy = -417.22002103 energy(sigma->0) = -417.21892827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11472 total energy-change (2. order) :-0.5366607E-01 (-0.2178929E-03) number of electron 674.0000015 magnetization -0.0179634 augmentation part 200.2072095 magnetization -0.0120883 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.221241 electrons x Angstroem Tr[quadrupol] -14404.389606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001432 eV added-field ion interaction 7.964887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27121E-01 rms(broyden)= 0.27121E-01 rms(prec ) = 0.31965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 24.1179 9.2917 2.8091 2.8091 2.3886 2.3886 1.6418 1.6418 1.5076 1.0122 1.0122 0.9733 0.9733 0.7627 0.7627 0.8157 0.8157 0.5903 0.5903 0.5526 0.5526 0.3651 0.3651 0.4059 0.3887 0.3690 0.1381 0.3059 0.2987 0.2987 0.2778 0.2251 0.2368 0.2484 0.2433 0.1978 0.1845 0.1908 0.1701 0.1663 0.1651 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.61563759 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399663.02484292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71051386 PAW double counting = 62540.13371074 -60919.76037708 entropy T*S EENTRO = 0.00161404 eigenvalues EBANDS = -2626.83671406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27204796 eV energy without entropy = -417.27366200 energy(sigma->0) = -417.27258598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11688 total energy-change (2. order) :-0.4794109E-01 (-0.2042813E-03) number of electron 674.0000015 magnetization -0.0802398 augmentation part 200.2007161 magnetization -0.0540966 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.196938 electrons x Angstroem Tr[quadrupol] -14404.515235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001135 eV added-field ion interaction 7.089988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19648E-01 rms(broyden)= 0.19647E-01 rms(prec ) = 0.24611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5297 24.2767 9.7145 3.1159 3.1159 2.4569 2.4569 1.8382 1.8382 1.2616 1.0405 1.0405 0.9897 0.9897 0.7627 0.7627 0.9071 0.9071 0.5964 0.5964 0.6283 0.5644 0.5644 0.3651 0.3651 0.3987 0.3756 0.3439 0.1381 0.3060 0.2964 0.2964 0.2741 0.2251 0.2368 0.2483 0.2430 0.1978 0.1845 0.1908 0.1701 0.1663 0.1651 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.74103521 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399667.05436525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67618669 PAW double counting = 62534.18902380 -60913.78407974 entropy T*S EENTRO = 0.00164969 eigenvalues EBANDS = -2621.97784934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31998906 eV energy without entropy = -417.32163875 energy(sigma->0) = -417.32053896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11251 total energy-change (2. order) :-0.3591573E-01 (-0.9897031E-04) number of electron 674.0000015 magnetization -0.0768790 augmentation part 200.1961065 magnetization -0.0385700 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.174487 electrons x Angstroem Tr[quadrupol] -14404.683208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000891 eV added-field ion interaction 6.281697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13627E-01 rms(broyden)= 0.13626E-01 rms(prec ) = 0.17287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 24.2755 10.1016 3.5707 2.9404 2.5026 2.5026 1.9167 1.9167 1.2487 1.0992 1.0992 0.9724 0.9724 0.9306 0.9306 0.7627 0.7627 0.6655 0.5946 0.5946 0.6239 0.5429 0.3651 0.3651 0.4687 0.3895 0.3759 0.1381 0.3372 0.2981 0.2981 0.2994 0.2729 0.2251 0.2368 0.2475 0.2428 0.1978 0.1908 0.1845 0.1701 0.1663 0.1651 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.93298876 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399671.85843549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65466923 PAW double counting = 62529.51102231 -60909.07648029 entropy T*S EENTRO = 0.00184520 eigenvalues EBANDS = -2616.40992437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35590479 eV energy without entropy = -417.35775000 energy(sigma->0) = -417.35651986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10802 total energy-change (2. order) :-0.2747213E-01 (-0.4106433E-04) number of electron 674.0000015 magnetization -0.0317032 augmentation part 200.1933271 magnetization 0.0025820 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.164658 electrons x Angstroem Tr[quadrupol] -14405.032368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000793 eV added-field ion interaction 11.331932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87907E-02 rms(broyden)= 0.87902E-02 rms(prec ) = 0.10694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5462 24.1314 10.5746 2.8583 2.4738 2.4738 1.9909 1.9909 1.1983 1.1983 0.9583 0.9583 0.8713 0.8713 0.7223 0.7223 0.5874 0.5874 0.5775 0.5148 0.5148 0.3977 0.3762 0.3707 0.3361 0.3034 0.3034 0.2947 0.2739 0.2649 0.2477 0.2445 0.2371 0.2233 0.1538 0.1883 0.1910 0.1689 0.1657 0.1657 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.98332077 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399674.70644325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63832255 PAW double counting = 62527.26304884 -60906.80486067 entropy T*S EENTRO = 0.00188375 eigenvalues EBANDS = -2618.64705878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38337692 eV energy without entropy = -417.38526067 energy(sigma->0) = -417.38400484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11206 total energy-change (2. order) :-0.2217064E-01 (-0.3724762E-04) number of electron 674.0000015 magnetization 0.0174590 augmentation part 200.1911193 magnetization 0.0339838 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.149054 electrons x Angstroem Tr[quadrupol] -14405.000077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000650 eV added-field ion interaction 8.479178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11786E-01 rms(broyden)= 0.11785E-01 rms(prec ) = 0.17055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 23.9242 11.3102 2.9057 2.5510 2.5510 2.0402 2.0402 1.2486 1.2486 0.9786 0.9786 0.8718 0.8718 0.9044 0.5994 0.5994 0.5975 0.5975 0.4983 0.4983 0.4767 0.3884 0.3669 0.3596 0.3279 0.3059 0.3059 0.2886 0.2769 0.2718 0.2467 0.2441 0.2371 0.2232 0.1562 0.1885 0.1910 0.1688 0.1657 0.1657 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.13070986 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399677.27119089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62962804 PAW double counting = 62524.12959792 -60903.62728293 entropy T*S EENTRO = 0.00207678 eigenvalues EBANDS = -2613.28749622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40554756 eV energy without entropy = -417.40762434 energy(sigma->0) = -417.40623982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10009 total energy-change (2. order) :-0.7627081E-02 (-0.1250312E-04) number of electron 674.0000015 magnetization 0.0305576 augmentation part 200.1899522 magnetization 0.0331085 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.142070 electrons x Angstroem Tr[quadrupol] -14404.992785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000590 eV added-field ion interaction 7.234077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11257E-01 rms(broyden)= 0.11257E-01 rms(prec ) = 0.16763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 23.8638 11.8420 2.9681 2.6166 2.6166 2.0636 2.0636 1.3096 1.1679 1.1679 0.9870 0.9870 0.8846 0.8846 0.6011 0.6011 0.6330 0.6330 0.5645 0.5645 0.5029 0.3968 0.3795 0.3795 0.1511 0.3342 0.3271 0.3015 0.3015 0.2777 0.2762 0.2672 0.2472 0.2439 0.2370 0.2229 0.1876 0.1910 0.1690 0.1659 0.1655 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.88566885 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399678.59405352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62633080 PAW double counting = 62524.99707353 -60904.49704713 entropy T*S EENTRO = 0.00206588 eigenvalues EBANDS = -2610.72162292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41317465 eV energy without entropy = -417.41524053 energy(sigma->0) = -417.41386327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9485 total energy-change (2. order) :-0.4125577E-02 (-0.1059524E-04) number of electron 674.0000015 magnetization 0.0202825 augmentation part 200.1903180 magnetization 0.0166983 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.136876 electrons x Angstroem Tr[quadrupol] -14405.062964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction 7.378016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65155E-02 rms(broyden)= 0.65152E-02 rms(prec ) = 0.89387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 23.8685 11.9431 3.0609 2.6063 2.6063 2.0625 2.0625 1.8306 1.1898 1.1898 0.9607 0.9607 0.9014 0.9014 0.6687 0.6687 0.6010 0.6010 0.5901 0.5424 0.4718 0.4718 0.3998 0.3778 0.3778 0.3360 0.1581 0.1691 0.1649 0.1659 0.1659 0.1912 0.1912 0.3031 0.3031 0.2977 0.2764 0.2679 0.2251 0.2552 0.2452 0.2452 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.02964998 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399679.91246375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62350907 PAW double counting = 62525.60710347 -60905.11429633 entropy T*S EENTRO = 0.00208353 eigenvalues EBANDS = -2609.54129606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41730022 eV energy without entropy = -417.41938375 energy(sigma->0) = -417.41799473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.9236442E-03 (-0.4280479E-05) number of electron 674.0000015 magnetization 0.0093537 augmentation part 200.1909525 magnetization 0.0069281 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.132883 electrons x Angstroem Tr[quadrupol] -14405.033175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000517 eV added-field ion interaction 5.576867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37977E-02 rms(broyden)= 0.37974E-02 rms(prec ) = 0.46039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 23.8716 11.9114 3.1361 2.5208 2.5208 2.0698 2.0698 2.1001 1.2263 1.2263 0.9530 0.9530 0.9212 0.9212 0.6808 0.6808 0.6193 0.6193 0.6077 0.5474 0.4877 0.4669 0.4060 0.3764 0.3764 0.3334 0.3334 0.3308 0.1498 0.1691 0.1654 0.1650 0.1663 0.1885 0.1910 0.2993 0.2993 0.2238 0.2813 0.2731 0.2588 0.2371 0.2472 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.22853226 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399681.03910434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62239410 PAW double counting = 62525.72006324 -60905.23240912 entropy T*S EENTRO = 0.00206018 eigenvalues EBANDS = -2606.60817006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41822387 eV energy without entropy = -417.42028405 energy(sigma->0) = -417.41891059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7077 total energy-change (2. order) :-0.9026865E-04 (-0.1865541E-05) number of electron 674.0000015 magnetization 0.0014911 augmentation part 200.1913064 magnetization 0.0016428 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.130861 electrons x Angstroem Tr[quadrupol] -14405.047634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000501 eV added-field ion interaction 5.101588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24460E-02 rms(broyden)= 0.24458E-02 rms(prec ) = 0.28513E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 20.8752 10.0219 2.5261 2.2281 2.2281 1.8080 1.8080 1.9579 1.1484 0.8604 0.8604 0.8879 0.8879 0.8402 0.6831 0.5931 0.5931 0.5321 0.5321 0.4914 0.0942 0.3963 0.3692 0.3692 0.1965 0.1903 0.1673 0.1668 0.1650 0.1650 0.3335 0.3035 0.2934 0.2934 0.2846 0.2722 0.2364 0.2491 0.2438 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.75326919 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399681.71316564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62223898 PAW double counting = 62525.56004258 -60905.07335145 entropy T*S EENTRO = 0.00205077 eigenvalues EBANDS = -2605.45780843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41831414 eV energy without entropy = -417.42036491 energy(sigma->0) = -417.41899773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6712 total energy-change (2. order) : 0.6019322E-03 (-0.1487969E-05) number of electron 674.0000015 magnetization 0.0018377 augmentation part 200.1914615 magnetization 0.0047252 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.128720 electrons x Angstroem Tr[quadrupol] -14405.094286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000485 eV added-field ion interaction 5.018088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17956E-02 rms(broyden)= 0.17953E-02 rms(prec ) = 0.19304E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4470 21.0366 10.8433 2.6338 2.3186 2.3186 1.8119 1.8119 1.9517 1.1433 0.9131 0.9131 0.9483 0.8956 0.8956 0.7290 0.5986 0.5888 0.5313 0.5313 0.5027 0.0914 0.4102 0.3922 0.3649 0.3649 0.1674 0.1668 0.1650 0.1650 0.1958 0.1905 0.3295 0.3032 0.2905 0.2905 0.2790 0.2704 0.2363 0.2482 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.66978577 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399682.70299885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62452189 PAW double counting = 62525.69246835 -60905.20804895 entropy T*S EENTRO = 0.00205639 eigenvalues EBANDS = -2604.38390666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41771220 eV energy without entropy = -417.41976860 energy(sigma->0) = -417.41839767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7001 total energy-change (2. order) :-0.8117374E-03 (-0.1637872E-05) number of electron 674.0000015 magnetization -0.0075632 augmentation part 200.1912847 magnetization -0.0052113 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.126985 electrons x Angstroem Tr[quadrupol] -14405.109174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction 4.950455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88466E-03 rms(broyden)= 0.88429E-03 rms(prec ) = 0.94945E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 21.0201 11.0977 3.0402 2.2042 2.2042 1.9099 1.9099 1.9175 1.1306 1.1306 0.9152 0.9152 0.9341 0.9341 0.7327 0.6490 0.6041 0.6041 0.5267 0.5267 0.5026 0.0908 0.3945 0.3701 0.3701 0.3543 0.1673 0.1668 0.1650 0.1650 0.1955 0.1904 0.3254 0.3036 0.2904 0.2904 0.2765 0.2689 0.2365 0.2477 0.2444 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.60216570 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399683.05353430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62424829 PAW double counting = 62525.60241677 -60905.11574519 entropy T*S EENTRO = 0.00205195 eigenvalues EBANDS = -2603.96853703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41852394 eV energy without entropy = -417.42057589 energy(sigma->0) = -417.41920792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6805 total energy-change (2. order) :-0.4771855E-03 (-0.1081617E-05) number of electron 674.0000015 magnetization -0.0063717 augmentation part 200.1914667 magnetization -0.0024142 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.125466 electrons x Angstroem Tr[quadrupol] -14405.144740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction 5.265614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87624E-03 rms(broyden)= 0.87590E-03 rms(prec ) = 0.93123E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 21.0278 11.2270 3.1739 2.1662 2.1662 1.8903 1.8903 1.6520 1.6520 1.0734 1.0734 0.9502 0.9502 0.8709 0.8709 0.6706 0.6267 0.5940 0.5436 0.5436 0.4917 0.0964 0.3893 0.3893 0.3865 0.1945 0.1899 0.1669 0.1669 0.1650 0.1650 0.3667 0.3428 0.3227 0.3024 0.2897 0.2897 0.2766 0.2689 0.2365 0.2477 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.91733538 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399683.37763365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62372176 PAW double counting = 62525.54645349 -60905.05942887 entropy T*S EENTRO = 0.00205165 eigenvalues EBANDS = -2603.95991075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41900113 eV energy without entropy = -417.42105278 energy(sigma->0) = -417.41968501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5415 total energy-change (2. order) :-0.2761480E-03 (-0.5963572E-06) number of electron 674.0000015 magnetization 0.0006361 augmentation part 200.1913898 magnetization 0.0040285 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.124654 electrons x Angstroem Tr[quadrupol] -14405.172030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction 5.603438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59913E-03 rms(broyden)= 0.59864E-03 rms(prec ) = 0.63421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 21.0870 11.3923 3.2650 2.1217 2.1217 2.1358 2.1358 1.7117 1.7117 1.1258 1.1258 0.9659 0.9659 0.8508 0.8508 0.6724 0.6724 0.5917 0.5482 0.5482 0.5351 0.4915 0.0965 0.3946 0.3678 0.3678 0.3669 0.1669 0.1669 0.1650 0.1650 0.1944 0.1898 0.3296 0.3041 0.2900 0.2900 0.2955 0.2761 0.2689 0.2364 0.2477 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25516593 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399683.59994105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62400610 PAW double counting = 62525.67686743 -60905.18970462 entropy T*S EENTRO = 0.00205575 eigenvalues EBANDS = -2604.07613668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41927727 eV energy without entropy = -417.42133302 energy(sigma->0) = -417.41996252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5085 total energy-change (2. order) :-0.1951207E-03 (-0.3690190E-06) number of electron 674.0000015 magnetization 0.0023093 augmentation part 200.1912120 magnetization 0.0038206 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.124054 electrons x Angstroem Tr[quadrupol] -14405.214644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000450 eV added-field ion interaction 6.316719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43531E-03 rms(broyden)= 0.43466E-03 rms(prec ) = 0.50941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 12.6701 11.6173 2.5855 2.5855 2.5584 1.9443 1.9443 1.0945 1.0945 1.1528 1.1528 0.8929 0.7069 0.7069 0.6048 0.6048 0.6046 0.5627 0.5100 0.0810 0.4659 0.4035 0.3733 0.3544 0.3544 0.1905 0.1679 0.1649 0.1649 0.1660 0.3334 0.3058 0.2970 0.2970 0.2754 0.2693 0.2386 0.2425 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.96845111 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399683.77747029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62461926 PAW double counting = 62525.85353212 -60905.36638856 entropy T*S EENTRO = 0.00205467 eigenvalues EBANDS = -2604.61268057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41947239 eV energy without entropy = -417.42152707 energy(sigma->0) = -417.42015729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3953 total energy-change (2. order) :-0.1751007E-03 (-0.1879047E-06) number of electron 674.0000015 magnetization 0.0003630 augmentation part 200.1912138 magnetization 0.0012516 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.123564 electrons x Angstroem Tr[quadrupol] -14405.238149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction 6.660460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34270E-03 rms(broyden)= 0.34188E-03 rms(prec ) = 0.39191E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 12.7615 11.5447 2.8502 2.8502 2.4459 1.9055 1.9055 1.0913 1.0913 1.2090 1.2090 1.0745 0.7147 0.7147 0.5999 0.5999 0.6068 0.6068 0.5714 0.5084 0.0902 0.4136 0.3985 0.3641 0.3641 0.1905 0.1680 0.1648 0.1648 0.1660 0.3375 0.3144 0.2978 0.2978 0.2385 0.2425 0.2466 0.2466 0.2847 0.2748 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.31219562 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399683.90870635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62469547 PAW double counting = 62525.86878449 -60905.38169732 entropy T*S EENTRO = 0.00205578 eigenvalues EBANDS = -2604.82538506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41964750 eV energy without entropy = -417.42170328 energy(sigma->0) = -417.42033276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.1902201E-03 (-0.1396949E-06) number of electron 674.0000015 magnetization 0.0003755 augmentation part 200.1912531 magnetization 0.0014195 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.123070 electrons x Angstroem Tr[quadrupol] -14405.296434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction 7.735428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41761E-03 rms(broyden)= 0.41693E-03 rms(prec ) = 0.54248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 12.8243 11.5285 3.5451 2.6328 2.4548 1.9745 1.9745 1.5260 1.1722 1.1722 1.0591 1.0591 0.7336 0.6727 0.6727 0.6795 0.6198 0.6198 0.5579 0.5167 0.0859 0.4644 0.4068 0.3791 0.3637 0.3637 0.1905 0.1682 0.1660 0.1648 0.1648 0.3305 0.3110 0.2977 0.2977 0.2385 0.2425 0.2464 0.2464 0.2643 0.2697 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.38716730 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399683.97037424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62442669 PAW double counting = 62525.87777968 -60905.39111308 entropy T*S EENTRO = 0.00205420 eigenvalues EBANDS = -2605.83818813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41983772 eV energy without entropy = -417.42189191 energy(sigma->0) = -417.42052245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3972 total energy-change (2. order) :-0.1178849E-03 (-0.1477149E-06) number of electron 674.0000015 magnetization -0.0002872 augmentation part 200.1912598 magnetization 0.0005268 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.122549 electrons x Angstroem Tr[quadrupol] -14405.337976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction 8.433977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32519E-03 rms(broyden)= 0.32433E-03 rms(prec ) = 0.42756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 12.8424 11.5601 4.0661 2.4419 2.3653 2.3653 1.9467 1.6610 1.1018 1.1018 1.1790 1.1790 0.8861 0.6958 0.6958 0.6134 0.6134 0.6253 0.6253 0.5704 0.5157 0.0848 0.4077 0.3932 0.3667 0.3667 0.1907 0.1681 0.1648 0.1648 0.1660 0.3339 0.3187 0.3083 0.2962 0.2962 0.2385 0.2425 0.2458 0.2470 0.2756 0.2690 0.2600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.08571984 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399684.09772018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62447324 PAW double counting = 62525.89775372 -60905.41137262 entropy T*S EENTRO = 0.00205513 eigenvalues EBANDS = -2606.40927460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41995560 eV energy without entropy = -417.42201073 energy(sigma->0) = -417.42064064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3385 total energy-change (2. order) :-0.8329156E-04 (-0.6987590E-07) number of electron 674.0000015 magnetization -0.0017467 augmentation part 200.1912511 magnetization -0.0009083 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.122038 electrons x Angstroem Tr[quadrupol] -14405.415006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction 9.855254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37136E-03 rms(broyden)= 0.37061E-03 rms(prec ) = 0.50996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2952 12.9559 11.5704 4.4241 2.4976 2.4166 2.4166 1.8775 1.8775 1.1213 1.1213 1.1644 1.1644 1.0109 0.7400 0.6767 0.6767 0.6651 0.6127 0.6127 0.5474 0.5474 0.5183 0.0891 0.4061 0.3780 0.3780 0.3632 0.1906 0.1680 0.1648 0.1648 0.1660 0.3299 0.3097 0.3032 0.2943 0.2943 0.2756 0.2684 0.2382 0.2559 0.2425 0.2465 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.50700087 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399684.18843946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62449617 PAW double counting = 62525.89207175 -60905.40582448 entropy T*S EENTRO = 0.00205476 eigenvalues EBANDS = -2607.73980836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42003889 eV energy without entropy = -417.42209365 energy(sigma->0) = -417.42072381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.8282256E-04 (-0.4016508E-07) number of electron 674.0000015 magnetization 0.0004657 augmentation part 200.1912693 magnetization 0.0015326 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.121770 electrons x Angstroem Tr[quadrupol] -14405.453615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000434 eV added-field ion interaction 10.560267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23831E-03 rms(broyden)= 0.23713E-03 rms(prec ) = 0.28296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1223 11.2828 4.6201 3.3071 3.3071 2.3042 2.0653 1.4925 1.3461 1.3337 1.1829 1.1829 1.1025 0.7988 0.7496 0.6757 0.6072 0.5950 0.5456 0.5456 0.0892 0.5032 0.1687 0.1663 0.1653 0.1649 0.3949 0.3853 0.3697 0.3616 0.3436 0.3206 0.3064 0.2983 0.2802 0.2741 0.2676 0.2385 0.2571 0.2452 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.21201544 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399684.24625166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62445559 PAW double counting = 62525.86438872 -60905.37818132 entropy T*S EENTRO = 0.00205555 eigenvalues EBANDS = -2608.38701390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42012171 eV energy without entropy = -417.42217727 energy(sigma->0) = -417.42080690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3572 total energy-change (2. order) :-0.3677998E-04 (-0.5943066E-07) number of electron 674.0000015 magnetization 0.0001540 augmentation part 200.1912549 magnetization 0.0006132 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.122203 electrons x Angstroem Tr[quadrupol] -14405.180091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction 5.128668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72148E-03 rms(broyden)= 0.72105E-03 rms(prec ) = 0.10485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1289 11.2833 4.6211 3.5818 3.5818 2.2076 2.0577 1.6435 1.4744 1.2320 1.2320 1.0698 1.0698 1.0155 0.7902 0.7672 0.0330 0.5585 0.5585 0.6176 0.6176 0.5870 0.4609 0.4045 0.3854 0.1688 0.1661 0.1652 0.1648 0.3566 0.3518 0.3415 0.3210 0.3042 0.2895 0.2804 0.2731 0.2673 0.2387 0.2536 0.2474 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.78041347 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399684.36099764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62476080 PAW double counting = 62525.88101426 -60905.39481849 entropy T*S EENTRO = 0.00205597 eigenvalues EBANDS = -2602.84099673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42015849 eV energy without entropy = -417.42221446 energy(sigma->0) = -417.42084382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2439 total energy-change (2. order) :-0.3946627E-04 (-0.7328960E-08) number of electron 674.0000015 magnetization 0.0001879 augmentation part 200.1912491 magnetization 0.0006453 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.122339 electrons x Angstroem Tr[quadrupol] -14405.067284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000438 eV added-field ion interaction 2.944259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45076E-03 rms(broyden)= 0.45014E-03 rms(prec ) = 0.66180E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 11.3934 4.6750 3.9770 3.9770 2.2356 2.0508 2.0508 1.4706 1.2624 1.2624 1.0961 1.0961 1.0303 0.7987 0.7786 0.0337 0.6419 0.6419 0.5597 0.5597 0.5869 0.5365 0.1686 0.1663 0.1652 0.1648 0.4121 0.3960 0.3870 0.3570 0.3570 0.3391 0.3201 0.3044 0.2384 0.2443 0.2473 0.2531 0.2671 0.2880 0.2752 0.2797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.59600346 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399684.32440581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62469042 PAW double counting = 62525.87338595 -60905.38713664 entropy T*S EENTRO = 0.00205451 eigenvalues EBANDS = -2600.69319973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42019796 eV energy without entropy = -417.42225247 energy(sigma->0) = -417.42088280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2477 total energy-change (2. order) :-0.4770541E-04 (-0.1143538E-07) number of electron 674.0000015 magnetization -0.0004984 augmentation part 200.1912335 magnetization -0.0001480 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.122085 electrons x Angstroem Tr[quadrupol] -14405.029782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000436 eV added-field ion interaction 2.209634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14428E-03 rms(broyden)= 0.14229E-03 rms(prec ) = 0.16540E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 11.6215 4.8862 4.3130 4.3130 2.2691 2.1478 2.1478 1.4763 1.2460 1.2460 1.1434 1.1434 1.0226 0.8061 0.8061 0.7843 0.0257 0.6309 0.5443 0.5443 0.5895 0.5654 0.4549 0.1686 0.1662 0.1650 0.1650 0.1975 0.4013 0.3866 0.3581 0.3581 0.3389 0.3198 0.3046 0.2897 0.2797 0.2754 0.2676 0.2422 0.2532 0.2467 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.86138007 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399684.31407586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62464461 PAW double counting = 62525.86162479 -60905.37532604 entropy T*S EENTRO = 0.00205594 eigenvalues EBANDS = -2599.96895904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42024567 eV energy without entropy = -417.42230160 energy(sigma->0) = -417.42093098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2668 total energy-change (2. order) :-0.4244764E-04 (-0.1945405E-07) number of electron 674.0000015 magnetization -0.0002864 augmentation part 200.1912365 magnetization 0.0001308 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.121797 electrons x Angstroem Tr[quadrupol] -14405.029865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000434 eV added-field ion interaction 2.204434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18300E-03 rms(broyden)= 0.18145E-03 rms(prec ) = 0.26181E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1787 11.6353 5.5118 4.3276 4.3276 2.5778 2.1394 2.1394 1.4878 1.3313 1.3313 1.0722 1.0722 1.0167 0.9497 0.9497 0.7743 0.0194 0.6209 0.6209 0.5448 0.5448 0.5637 0.5097 0.4244 0.3986 0.3858 0.1718 0.1686 0.1648 0.1661 0.1655 0.3617 0.3325 0.3303 0.3192 0.3046 0.2902 0.2800 0.2756 0.2674 0.2417 0.2532 0.2460 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85618234 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399684.31356519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62456252 PAW double counting = 62525.83968879 -60905.35336689 entropy T*S EENTRO = 0.00205329 eigenvalues EBANDS = -2599.96425285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42028811 eV energy without entropy = -417.42234140 energy(sigma->0) = -417.42097254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2562 total energy-change (2. order) :-0.2431022E-04 (-0.1832676E-07) number of electron 674.0000015 magnetization 0.0003185 augmentation part 200.1912250 magnetization 0.0006149 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.121518 electrons x Angstroem Tr[quadrupol] -14405.049362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000432 eV added-field ion interaction 2.561938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23515E-03 rms(broyden)= 0.23396E-03 rms(prec ) = 0.34666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 10.9283 6.5944 3.7983 2.6999 2.2548 2.2548 2.1209 1.5808 1.4479 1.2598 1.0747 0.9566 0.8511 0.0168 0.7604 0.7185 0.6672 0.6672 0.5337 0.5087 0.5087 0.4766 0.1698 0.1698 0.1647 0.1654 0.4011 0.4015 0.3590 0.3294 0.3149 0.3110 0.2937 0.2937 0.2791 0.2700 0.2423 0.2527 0.2468 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21368774 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399684.33986064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62460360 PAW double counting = 62525.82754566 -60905.34118866 entropy T*S EENTRO = 0.00205435 eigenvalues EBANDS = -2600.29556435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42031242 eV energy without entropy = -417.42236678 energy(sigma->0) = -417.42099721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2574 total energy-change (2. order) :-0.1628991E-04 (-0.1678463E-07) number of electron 674.0000015 magnetization 0.0003336 augmentation part 200.1912166 magnetization 0.0004177 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.121293 electrons x Angstroem Tr[quadrupol] -14405.068904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction 2.919099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20241E-03 rms(broyden)= 0.20104E-03 rms(prec ) = 0.29737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1871 10.9522 6.8167 3.9153 2.6923 2.3025 2.3025 2.1105 1.5929 1.4335 1.3059 1.0757 0.9386 0.9386 0.7821 0.7500 0.0143 0.6699 0.6560 0.5699 0.5699 0.4918 0.4918 0.1701 0.1698 0.1646 0.1654 0.4096 0.3975 0.3807 0.3607 0.3280 0.3155 0.3107 0.2946 0.2927 0.2790 0.2698 0.2424 0.2523 0.2467 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.57085035 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399684.36704132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62467503 PAW double counting = 62525.82772791 -60905.34139369 entropy T*S EENTRO = 0.00205433 eigenvalues EBANDS = -2600.62561118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42032871 eV energy without entropy = -417.42238304 energy(sigma->0) = -417.42101349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2377 total energy-change (2. order) :-0.1057219E-04 (-0.9987872E-08) number of electron 674.0000015 magnetization 0.0001529 augmentation part 200.1912197 magnetization 0.0002101 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.121240 electrons x Angstroem Tr[quadrupol] -14405.087280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction 3.279570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13488E-03 rms(broyden)= 0.13281E-03 rms(prec ) = 0.19648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1875 10.9576 7.0058 4.0774 2.6673 2.3522 2.3522 2.1037 1.6276 1.4063 1.4063 1.1717 1.0732 0.9638 0.8216 0.7583 0.0153 0.6808 0.6425 0.6146 0.5759 0.5011 0.5011 0.4116 0.3993 0.3993 0.1700 0.1696 0.1646 0.1654 0.3623 0.3254 0.3254 0.2425 0.2439 0.2469 0.2507 0.2672 0.2761 0.2761 0.2936 0.2980 0.3110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.93132244 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399684.36599403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62466654 PAW double counting = 62525.82576911 -60905.33944931 entropy T*S EENTRO = 0.00205403 eigenvalues EBANDS = -2600.98711793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42033929 eV energy without entropy = -417.42239332 energy(sigma->0) = -417.42102396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.9856798E-05 (-0.1545347E-07) number of electron 674.0000015 magnetization 0.0001529 augmentation part 200.1912197 magnetization 0.0002101 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.121193 electrons x Angstroem Tr[quadrupol] -14405.105565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction 3.639869 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.29162165 Ewald energy TEWEN = 349832.93777655 -Hartree energ DENC = -399684.36165037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62464364 PAW double counting = 62525.82388766 -60905.33758375 entropy T*S EENTRO = 0.00205479 eigenvalues EBANDS = -2601.35173262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42034914 eV energy without entropy = -417.42240393 energy(sigma->0) = -417.42103407 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9572 2 -73.9560 3 -73.9584 4 -73.9525 5 -73.9520 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W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65999 E6 (eV) : -19.8982 E8 (eV) : -17.7618 % 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 385427.52112384659.83487************ -218.47109 334.10975 148.38197 Hartree395584.40810394986.07255************ -81.10855 220.29100 185.02912 E(xc) -2991.74148 -2992.48965 -3011.23254 -0.51713 0.39282 -0.19883 Local ************************798961.30561 270.25695 -546.14948 -344.57880 n-local 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0.536E+01 -.268E+01 0.283E-04 0.113E-03 0.302E-03 ----------------------------------------------------------------------------------------------- -.162E+02 0.704E+01 0.337E+02 -.284E-13 0.256E-12 0.216E-10 0.162E+02 -.704E+01 -.336E+02 0.328E-03 0.128E-03 -.141E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08550 6.40086 29.04539 -0.006149 0.006009 -0.138785 9.69992 8.80075 29.04529 -0.001320 -0.003113 -0.141466 8.31432 6.40087 29.04533 0.004331 0.006628 -0.137684 6.92813 8.80117 29.04393 -0.002128 0.003670 -0.165335 12.47136 4.00005 29.04613 -0.005850 -0.001736 -0.128781 11.08507 1.59967 29.04420 -0.014022 -0.002328 -0.163027 9.69990 4.00004 29.04413 -0.001297 -0.002133 -0.162867 2.77033 1.59988 29.04603 -0.006340 0.001623 -0.133075 15.24324 8.80181 29.04428 -0.002226 0.015290 -0.158017 13.85729 6.40109 29.04582 -0.004090 0.009373 -0.129303 12.47167 8.80112 29.04428 0.000633 0.004241 -0.159568 5.54238 6.40105 29.04561 0.000563 0.009219 -0.130087 8.31472 1.59954 29.04417 0.011372 -0.003669 -0.162774 6.92855 4.00013 29.04566 0.005784 0.000547 -0.131814 5.54259 1.59956 29.04594 0.003805 -0.003337 -0.130715 4.15632 4.00022 29.04526 -0.003487 0.002050 -0.143127 12.47148 7.19965 2.26928 -0.002353 -0.018333 0.099533 11.08643 4.80048 2.26899 0.011653 0.003031 0.094614 9.70007 7.20030 2.27099 0.002895 -0.007168 0.134141 2.77236 4.79867 2.27406 0.030519 -0.029168 0.185434 11.08511 9.60074 2.26915 -0.011157 -0.005357 0.095818 4.15574 2.40154 2.27344 -0.013287 0.028089 0.172394 8.31488 9.60111 2.26861 0.013677 0.000048 0.086668 1.38819 2.40150 2.27183 0.059433 0.027531 0.139784 8.31440 4.80069 2.26830 0.004397 0.006750 0.086823 6.92874 7.20063 2.26857 0.009713 -0.003508 0.093883 5.54048 4.79910 2.27194 -0.032726 -0.022456 0.152583 4.15641 7.19791 2.26980 -0.001118 -0.052360 0.114219 9.70087 2.39894 2.26887 0.015827 -0.017159 0.092957 13.85806 9.60146 2.26879 0.009795 0.005763 0.091580 6.92583 2.40066 2.26975 -0.042664 0.015112 0.109265 11.08596 0.00017 2.26816 0.002755 0.009131 0.081191 5.53248 3.19764 4.53748 0.002147 0.003814 0.030897 4.15873 5.58855 4.54328 0.003044 0.001086 0.039496 2.78388 3.20163 4.55314 -0.003487 -0.001954 0.032928 12.47213 5.59626 4.52597 0.000556 -0.001714 0.039566 6.93423 0.79615 4.51908 0.000636 0.004042 0.034467 11.09035 7.99584 4.52308 0.005049 0.005598 0.029165 4.15776 0.79068 4.52364 -0.000255 0.003892 0.039641 13.86277 7.99692 4.51789 0.001489 0.001486 0.033665 9.70157 5.59247 4.52627 -0.001098 -0.007160 0.030850 8.32058 3.18873 4.51252 -0.002124 -0.002366 0.027588 6.93282 5.59980 4.51898 -0.001230 -0.002634 0.032407 11.09078 3.19263 4.51908 -0.001617 -0.002316 0.037836 8.31443 7.99573 4.52428 -0.006825 0.003650 0.030547 1.38475 0.79708 4.51838 -0.001389 0.002270 0.033066 5.54077 7.99984 4.51534 -0.001852 0.000472 0.033830 9.70258 0.79432 4.52912 0.002062 0.003601 0.026717 6.95580 3.98584 6.77978 -0.012428 0.006829 0.017005 5.55490 1.56559 6.81454 -0.004914 0.009271 0.007201 4.15789 3.98146 6.88363 -0.003132 0.001961 -0.082561 8.32153 1.58485 6.83434 0.000808 -0.000440 -0.002036 5.55767 6.40823 6.81166 -0.007543 -0.016402 0.013800 15.24717 8.79120 6.82700 0.002115 0.005672 -0.009089 13.84998 6.40464 6.82036 0.005804 -0.008468 -0.001293 12.47734 8.78760 6.82443 -0.003070 0.000923 -0.010445 2.76511 1.56657 6.81774 0.005522 0.011288 0.005776 12.45357 3.99048 6.82127 0.009617 -0.001318 -0.001024 11.08773 1.58707 6.82712 -0.005673 -0.002475 -0.004040 9.70677 3.98785 6.82928 0.000452 0.003374 -0.006048 9.70383 8.78224 6.82566 -0.004665 0.000052 -0.009443 8.32181 6.39036 6.83817 -0.002645 -0.001844 0.009079 6.93172 8.78796 6.82349 0.000934 -0.002105 -0.011188 11.08558 6.39055 6.82813 -0.002834 -0.001037 -0.009996 7.23857 3.38937 9.59284 0.146107 -0.151384 -0.078764 7.23497 4.90395 9.23742 0.118538 0.120338 -0.303135 5.18597 4.14707 9.38534 -0.369197 -0.032901 -0.171259 3.79590 4.92314 9.32013 -0.076918 0.067080 0.035366 6.77366 4.22825 9.78782 -0.473912 0.090265 -1.226681 4.21101 4.06208 9.11986 0.166160 -0.049420 0.109595 8.47532 4.47058 11.74600 1.560551 0.508030 0.051164 6.45823 5.69262 12.47225 -1.173597 3.348415 0.854868 7.06593 4.54168 11.96848 0.091879 -3.899755 0.776020 ----------------------------------------------------------------------------------- total drift: 0.000273 0.000227 -0.003874 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0803414580 eV energy without entropy= -455.0823962444 energy(sigma->0) = -455.08102639 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.216 7.203 7.795 2 0.376 0.216 7.203 7.795 3 0.376 0.216 7.203 7.795 4 0.376 0.216 7.204 7.796 5 0.376 0.216 7.203 7.795 6 0.376 0.216 7.205 7.797 7 0.376 0.216 7.204 7.796 8 0.376 0.216 7.203 7.795 9 0.376 0.216 7.205 7.797 10 0.376 0.216 7.204 7.795 11 0.376 0.216 7.204 7.796 12 0.376 0.216 7.203 7.795 13 0.376 0.216 7.205 7.797 14 0.376 0.216 7.203 7.795 15 0.376 0.216 7.204 7.795 16 0.377 0.215 7.204 7.796 17 0.367 0.276 7.198 7.840 18 0.366 0.275 7.199 7.841 19 0.367 0.276 7.198 7.840 20 0.366 0.274 7.198 7.838 21 0.367 0.276 7.198 7.840 22 0.366 0.275 7.198 7.839 23 0.367 0.276 7.199 7.841 24 0.366 0.274 7.202 7.842 25 0.367 0.276 7.198 7.841 26 0.367 0.276 7.198 7.841 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.201 7.842 29 0.367 0.276 7.196 7.840 30 0.367 0.276 7.197 7.839 31 0.366 0.275 7.202 7.843 32 0.367 0.276 7.197 7.840 33 0.366 0.274 7.197 7.837 34 0.365 0.273 7.197 7.835 35 0.366 0.274 7.194 7.833 36 0.365 0.273 7.198 7.837 37 0.366 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.366 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.199 7.835 42 0.367 0.274 7.198 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.838 48 0.365 0.273 7.199 7.838 49 0.378 0.224 7.215 7.817 50 0.375 0.214 7.210 7.799 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 7.803 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.210 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.795 58 0.375 0.213 7.208 7.796 59 0.376 0.214 7.202 7.792 60 0.376 0.217 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.217 7.204 7.797 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.200 7.792 65 1.154 0.619 0.353 2.126 66 1.145 0.628 0.347 2.119 67 1.125 0.706 0.327 2.159 68 1.170 0.625 0.350 2.146 69 0.148 0.644 0.000 0.792 70 0.147 0.639 0.000 0.786 71 0.154 0.629 0.000 0.783 72 0.154 0.632 0.000 0.786 73 0.520 0.708 0.133 1.361 -------------------------------------------------- tot 29.44 21.53 462.36 513.34 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): 6289.129 User time (sec): 4899.643 System time (sec): 1389.485 Elapsed time (sec): 6293.709 Maximum memory used (kb): 217732. Average memory used (kb): N/A Minor page faults: 184971 Major page faults: 0 Voluntary context switches: 3058